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/seq3-92e6f96c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3-92e6f96c/inputs/seq.fa: 1 curr_seq: _CUUUAACCCCAUAAACAGAUAAAAGGACAAAAGAGAUUUACAACCCUAUUGAGCCGCCUCACACCACACCCCCCACAUAACAAACACGAUCCUAUCUUUCUCACCCCCACUACGAUCUAAGUGUACCCAACGAAUUCUCUUAACAAGCCCGAUCAUCCUAUAUGUGUCCCAGCUUCACUUACACUUGAAACUCCUUUGAACUCCUCGGAGUAAACAAUACCCCCAACCGCAGUCCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUUAACCCCAUAAACAGAUAAAAGGACAAAAGAGAUUUACAACCCUAUUGAGCCGCCUCACACCACACCCCCCACAUAACAAACACGAUCCUAUCUUUCUCACCCCCACUACGAUCUAAGUGUACCCAACGAAUUCUCUUAACAAGCCCGAUCAUCCUAUAUGUGUCCCAGCUUCACUUACACUUGAAACUCCUUUGAACUCCUCGGAGUAAACAAUACCCCCAACCGCAGUCCAC 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 237 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: 1190 n_atoms_counter: 1190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................................(((.......................................................(......................)......................))).....................................................((............))............................._ nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 34, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 33, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 32, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 193, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 192, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 207 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................((((..((((((..............(((....)))...........................((((......................)))).....(............))))))......(.......................).........).......(((((............)))))....................)))).._ nucl1: 52, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 51, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 50, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 89, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 88, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 87, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 122, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 35, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 34, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 33, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 32, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 31, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 147, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 30, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 193, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 192, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 207 nucl1: 191, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 190, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 189, chain1: 0, <---> nucl2: 210, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 210 nucl1: 27, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 26, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 25, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 24, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 234 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 237.000000 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/seq3-92e6f96c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3-92e6f96c/inputs/seq.fa: 1 curr_seq: _CUUUAACCCCAUAAACAGAUAAAAGGACAAAAGAGAUUUACAACCCUAUUGAGCCGCCUCACACCACACCCCCCACAUAACAAACACGAUCCUAUCUUUCUCACCCCCACUACGAUCUAAGUGUACCCAACGAAUUCUCUUAACAAGCCCGAUCAUCCUAUAUGUGUCCCAGCUUCACUUACACUUGAAACUCCUUUGAACUCCUCGGAGUAAACAAUACCCCCAACCGCAGUCCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUUAACCCCAUAAACAGAUAAAAGGACAAAAGAGAUUUACAACCCUAUUGAGCCGCCUCACACCACACCCCCCACAUAACAAACACGAUCCUAUCUUUCUCACCCCCACUACGAUCUAAGUGUACCCAACGAAUUCUCUUAACAAGCCCGAUCAUCCUAUAUGUGUCCCAGCUUCACUUACACUUGAAACUCCUUUGAACUCCUCGGAGUAAACAAUACCCCCAACCGCAGUCCAC 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 237 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: 1190 n_atoms_counter: 1190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................................(((.......................................................(......................)......................))).....................................................((............))............................._ nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 34, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 33, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 32, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 193, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 192, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 207 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................((((..((((((..............(((....)))...........................((((......................)))).....(............))))))......(.......................).........).......(((((............)))))....................)))).._ nucl1: 52, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 51, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 50, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 89, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 88, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 87, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 122, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 35, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 34, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 33, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 32, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 31, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 147, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 30, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 193, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 192, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 207 nucl1: 191, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 190, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 189, chain1: 0, <---> nucl2: 210, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 210 nucl1: 27, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 26, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 25, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 24, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 234 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 237.000000 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/seq3-92e6f96c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3-92e6f96c/inputs/seq.fa: 1 curr_seq: _CUUUAACCCCAUAAACAGAUAAAAGGACAAAAGAGAUUUACAACCCUAUUGAGCCGCCUCACACCACACCCCCCACAUAACAAACACGAUCCUAUCUUUCUCACCCCCACUACGAUCUAAGUGUACCCAACGAAUUCUCUUAACAAGCCCGAUCAUCCUAUAUGUGUCCCAGCUUCACUUACACUUGAAACUCCUUUGAACUCCUCGGAGUAAACAAUACCCCCAACCGCAGUCCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUUAACCCCAUAAACAGAUAAAAGGACAAAAGAGAUUUACAACCCUAUUGAGCCGCCUCACACCACACCCCCCACAUAACAAACACGAUCCUAUCUUUCUCACCCCCACUACGAUCUAAGUGUACCCAACGAAUUCUCUUAACAAGCCCGAUCAUCCUAUAUGUGUCCCAGCUUCACUUACACUUGAAACUCCUUUGAACUCCUCGGAGUAAACAAUACCCCCAACCGCAGUCCAC 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 237 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: 1190 n_atoms_counter: 1190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................................(((.......................................................(......................)......................))).....................................................((............))............................._ nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 34, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 33, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 32, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 193, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 192, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 207 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................((((..((((((..............(((....)))...........................((((......................)))).....(............))))))......(.......................).........).......(((((............)))))....................)))).._ nucl1: 52, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 51, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 50, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 89, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 88, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 87, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 122, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 35, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 34, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 33, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 32, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 31, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 147, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 30, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 193, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 192, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 207 nucl1: 191, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 190, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 189, chain1: 0, <---> nucl2: 210, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 210 nucl1: 27, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 26, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 25, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 24, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 234 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 237.000000 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/seq3-92e6f96c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3-92e6f96c/inputs/seq.fa: 1 curr_seq: _CUUUAACCCCAUAAACAGAUAAAAGGACAAAAGAGAUUUACAACCCUAUUGAGCCGCCUCACACCACACCCCCCACAUAACAAACACGAUCCUAUCUUUCUCACCCCCACUACGAUCUAAGUGUACCCAACGAAUUCUCUUAACAAGCCCGAUCAUCCUAUAUGUGUCCCAGCUUCACUUACACUUGAAACUCCUUUGAACUCCUCGGAGUAAACAAUACCCCCAACCGCAGUCCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUUAACCCCAUAAACAGAUAAAAGGACAAAAGAGAUUUACAACCCUAUUGAGCCGCCUCACACCACACCCCCCACAUAACAAACACGAUCCUAUCUUUCUCACCCCCACUACGAUCUAAGUGUACCCAACGAAUUCUCUUAACAAGCCCGAUCAUCCUAUAUGUGUCCCAGCUUCACUUACACUUGAAACUCCUUUGAACUCCUCGGAGUAAACAAUACCCCCAACCGCAGUCCAC 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 237 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: 1190 n_atoms_counter: 1190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................................(((.......................................................(......................)......................))).....................................................((............))............................._ nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 34, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 33, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 32, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 193, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 192, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 207 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................((((..((((((..............(((....)))...........................((((......................)))).....(............))))))......(.......................).........).......(((((............)))))....................)))).._ nucl1: 52, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 51, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 50, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 89, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 88, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 87, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 122, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 35, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 34, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 33, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 32, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 31, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 147, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 30, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 193, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 192, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 207 nucl1: 191, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 190, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 189, chain1: 0, <---> nucl2: 210, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 210 nucl1: 27, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 26, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 25, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 24, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 234 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 237.000000 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/seq3-92e6f96c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3-92e6f96c/inputs/seq.fa: 1 curr_seq: _CUUUAACCCCAUAAACAGAUAAAAGGACAAAAGAGAUUUACAACCCUAUUGAGCCGCCUCACACCACACCCCCCACAUAACAAACACGAUCCUAUCUUUCUCACCCCCACUACGAUCUAAGUGUACCCAACGAAUUCUCUUAACAAGCCCGAUCAUCCUAUAUGUGUCCCAGCUUCACUUACACUUGAAACUCCUUUGAACUCCUCGGAGUAAACAAUACCCCCAACCGCAGUCCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUUAACCCCAUAAACAGAUAAAAGGACAAAAGAGAUUUACAACCCUAUUGAGCCGCCUCACACCACACCCCCCACAUAACAAACACGAUCCUAUCUUUCUCACCCCCACUACGAUCUAAGUGUACCCAACGAAUUCUCUUAACAAGCCCGAUCAUCCUAUAUGUGUCCCAGCUUCACUUACACUUGAAACUCCUUUGAACUCCUCGGAGUAAACAAUACCCCCAACCGCAGUCCAC 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 237 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: 1190 n_atoms_counter: 1190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................................(((.......................................................(......................)......................))).....................................................((............))............................._ nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 34, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 33, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 32, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 193, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 192, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 207 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................((((..((((((..............(((....)))...........................((((......................)))).....(............))))))......(.......................).........).......(((((............)))))....................)))).._ nucl1: 52, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 51, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 50, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 89, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 88, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 87, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 122, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 35, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 34, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 33, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 32, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 31, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 147, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 30, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 193, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 192, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 207 nucl1: 191, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 190, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 189, chain1: 0, <---> nucl2: 210, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 210 nucl1: 27, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 26, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 25, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 24, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 234 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 237.000000 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/seq3-92e6f96c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3-92e6f96c/inputs/seq.fa: 1 curr_seq: _CUUUAACCCCAUAAACAGAUAAAAGGACAAAAGAGAUUUACAACCCUAUUGAGCCGCCUCACACCACACCCCCCACAUAACAAACACGAUCCUAUCUUUCUCACCCCCACUACGAUCUAAGUGUACCCAACGAAUUCUCUUAACAAGCCCGAUCAUCCUAUAUGUGUCCCAGCUUCACUUACACUUGAAACUCCUUUGAACUCCUCGGAGUAAACAAUACCCCCAACCGCAGUCCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUUAACCCCAUAAACAGAUAAAAGGACAAAAGAGAUUUACAACCCUAUUGAGCCGCCUCACACCACACCCCCCACAUAACAAACACGAUCCUAUCUUUCUCACCCCCACUACGAUCUAAGUGUACCCAACGAAUUCUCUUAACAAGCCCGAUCAUCCUAUAUGUGUCCCAGCUUCACUUACACUUGAAACUCCUUUGAACUCCUCGGAGUAAACAAUACCCCCAACCGCAGUCCAC 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 237 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: 1190 n_atoms_counter: 1190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................................(((.......................................................(......................)......................))).....................................................((............))............................._ nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 34, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 33, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 32, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 193, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 192, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 207 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................((((..((((((..............(((....)))...........................((((......................)))).....(............))))))......(.......................).........).......(((((............)))))....................)))).._ nucl1: 52, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 51, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 50, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 89, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 88, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 87, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 122, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 35, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 34, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 33, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 32, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 31, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 147, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 30, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 193, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 192, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 207 nucl1: 191, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 190, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 189, chain1: 0, <---> nucl2: 210, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 210 nucl1: 27, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 26, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 25, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 24, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 234 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 237.000000 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/seq3-92e6f96c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3-92e6f96c/inputs/seq.fa: 1 curr_seq: _CUUUAACCCCAUAAACAGAUAAAAGGACAAAAGAGAUUUACAACCCUAUUGAGCCGCCUCACACCACACCCCCCACAUAACAAACACGAUCCUAUCUUUCUCACCCCCACUACGAUCUAAGUGUACCCAACGAAUUCUCUUAACAAGCCCGAUCAUCCUAUAUGUGUCCCAGCUUCACUUACACUUGAAACUCCUUUGAACUCCUCGGAGUAAACAAUACCCCCAACCGCAGUCCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUUAACCCCAUAAACAGAUAAAAGGACAAAAGAGAUUUACAACCCUAUUGAGCCGCCUCACACCACACCCCCCACAUAACAAACACGAUCCUAUCUUUCUCACCCCCACUACGAUCUAAGUGUACCCAACGAAUUCUCUUAACAAGCCCGAUCAUCCUAUAUGUGUCCCAGCUUCACUUACACUUGAAACUCCUUUGAACUCCUCGGAGUAAACAAUACCCCCAACCGCAGUCCAC 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 237 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: 1190 n_atoms_counter: 1190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................................(((.......................................................(......................)......................))).....................................................((............))............................._ nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 34, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 33, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 32, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 193, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 192, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 207 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................((((..((((((..............(((....)))...........................((((......................)))).....(............))))))......(.......................).........).......(((((............)))))....................)))).._ nucl1: 52, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 51, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 50, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 89, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 88, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 87, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 122, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 35, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 34, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 33, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 32, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 31, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 147, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 30, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 193, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 192, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 207 nucl1: 191, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 190, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 189, chain1: 0, <---> nucl2: 210, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 210 nucl1: 27, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 26, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 25, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 24, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 234 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 237.000000 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/seq3-92e6f96c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3-92e6f96c/inputs/seq.fa: 1 curr_seq: _CUUUAACCCCAUAAACAGAUAAAAGGACAAAAGAGAUUUACAACCCUAUUGAGCCGCCUCACACCACACCCCCCACAUAACAAACACGAUCCUAUCUUUCUCACCCCCACUACGAUCUAAGUGUACCCAACGAAUUCUCUUAACAAGCCCGAUCAUCCUAUAUGUGUCCCAGCUUCACUUACACUUGAAACUCCUUUGAACUCCUCGGAGUAAACAAUACCCCCAACCGCAGUCCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUUAACCCCAUAAACAGAUAAAAGGACAAAAGAGAUUUACAACCCUAUUGAGCCGCCUCACACCACACCCCCCACAUAACAAACACGAUCCUAUCUUUCUCACCCCCACUACGAUCUAAGUGUACCCAACGAAUUCUCUUAACAAGCCCGAUCAUCCUAUAUGUGUCCCAGCUUCACUUACACUUGAAACUCCUUUGAACUCCUCGGAGUAAACAAUACCCCCAACCGCAGUCCAC 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 237 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: 1190 n_atoms_counter: 1190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................................(((.......................................................(......................)......................))).....................................................((............))............................._ nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 34, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 33, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 32, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 193, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 192, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 207 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................((((..((((((..............(((....)))...........................((((......................)))).....(............))))))......(.......................).........).......(((((............)))))....................)))).._ nucl1: 52, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 51, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 50, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 89, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 88, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 87, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 122, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 35, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 34, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 33, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 32, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 31, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 147, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 30, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 193, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 192, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 207 nucl1: 191, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 190, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 189, chain1: 0, <---> nucl2: 210, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 210 nucl1: 27, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 26, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 25, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 24, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 234 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 237.000000 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/seq3-92e6f96c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3-92e6f96c/inputs/seq.fa: 1 curr_seq: _CUUUAACCCCAUAAACAGAUAAAAGGACAAAAGAGAUUUACAACCCUAUUGAGCCGCCUCACACCACACCCCCCACAUAACAAACACGAUCCUAUCUUUCUCACCCCCACUACGAUCUAAGUGUACCCAACGAAUUCUCUUAACAAGCCCGAUCAUCCUAUAUGUGUCCCAGCUUCACUUACACUUGAAACUCCUUUGAACUCCUCGGAGUAAACAAUACCCCCAACCGCAGUCCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUUAACCCCAUAAACAGAUAAAAGGACAAAAGAGAUUUACAACCCUAUUGAGCCGCCUCACACCACACCCCCCACAUAACAAACACGAUCCUAUCUUUCUCACCCCCACUACGAUCUAAGUGUACCCAACGAAUUCUCUUAACAAGCCCGAUCAUCCUAUAUGUGUCCCAGCUUCACUUACACUUGAAACUCCUUUGAACUCCUCGGAGUAAACAAUACCCCCAACCGCAGUCCAC 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 237 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: 1190 n_atoms_counter: 1190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................................(((.......................................................(......................)......................))).....................................................((............))............................._ nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 34, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 33, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 32, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 193, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 192, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 207 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................((((..((((((..............(((....)))...........................((((......................)))).....(............))))))......(.......................).........).......(((((............)))))....................)))).._ nucl1: 52, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 51, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 50, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 89, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 88, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 87, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 122, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 35, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 34, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 33, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 32, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 31, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 147, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 30, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 193, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 192, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 207 nucl1: 191, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 190, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 189, chain1: 0, <---> nucl2: 210, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 210 nucl1: 27, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 26, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 25, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 24, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 234 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 237.000000 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/seq3-92e6f96c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3-92e6f96c/inputs/seq.fa: 1 curr_seq: _CUUUAACCCCAUAAACAGAUAAAAGGACAAAAGAGAUUUACAACCCUAUUGAGCCGCCUCACACCACACCCCCCACAUAACAAACACGAUCCUAUCUUUCUCACCCCCACUACGAUCUAAGUGUACCCAACGAAUUCUCUUAACAAGCCCGAUCAUCCUAUAUGUGUCCCAGCUUCACUUACACUUGAAACUCCUUUGAACUCCUCGGAGUAAACAAUACCCCCAACCGCAGUCCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUUUAACCCCAUAAACAGAUAAAAGGACAAAAGAGAUUUACAACCCUAUUGAGCCGCCUCACACCACACCCCCCACAUAACAAACACGAUCCUAUCUUUCUCACCCCCACUACGAUCUAAGUGUACCCAACGAAUUCUCUUAACAAGCCCGAUCAUCCUAUAUGUGUCCCAGCUUCACUUACACUUGAAACUCCUUUGAACUCCUCGGAGUAAACAAUACCCCCAACCGCAGUCCAC 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 237 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: 1190 n_atoms_counter: 1190 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _................................(((.......................................................(......................)......................))).....................................................((............))............................._ nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 34, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 33, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 32, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 193, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 192, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 207 RNAStructure::tertiaryStrcWeight = 1.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........................((((..((((((..............(((....)))...........................((((......................)))).....(............))))))......(.......................).........).......(((((............)))))....................)))).._ nucl1: 52, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 51, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 50, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 90, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 89, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 88, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 87, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 122, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 35, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 34, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 33, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 32, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 31, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 147, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 30, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 193, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 192, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 207 nucl1: 191, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 190, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 189, chain1: 0, <---> nucl2: 210, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 210 nucl1: 27, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 26, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 25, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 24, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 234 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 237.000000 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: 3416.168155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3416.168155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.662906 (E_RNA) where: Base-Base interactions energy: -34.284 where: short stacking energy: -34.284 Base-Backbone interact. energy: -0.000 local terms energy: -922.378369 where: bonds (distance) C4'-P energy: -230.264 bonds (distance) P-C4' energy: -212.927 flat angles C4'-P-C4' energy: -174.011 flat angles P-C4'-P energy: -199.050 tors. eta vs tors. theta energy: -106.126 Dist. restrs. and SS energy: 4372.831 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 3416.168155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3416.168155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.662906 (E_RNA) where: Base-Base interactions energy: -34.284 where: short stacking energy: -34.284 Base-Backbone interact. energy: -0.000 local terms energy: -922.378369 where: bonds (distance) C4'-P energy: -230.264 bonds (distance) P-C4' energy: -212.927 flat angles C4'-P-C4' energy: -174.011 flat angles P-C4'-P energy: -199.050 tors. eta vs tors. theta energy: -106.126 Dist. restrs. and SS energy: 4372.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 3416.168155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3416.168155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.662906 (E_RNA) where: Base-Base interactions energy: -34.284 where: short stacking energy: -34.284 Base-Backbone interact. energy: -0.000 local terms energy: -922.378369 where: bonds (distance) C4'-P energy: -230.264 bonds (distance) P-C4' energy: -212.927 flat angles C4'-P-C4' energy: -174.011 flat angles P-C4'-P energy: -199.050 tors. eta vs tors. theta energy: -106.126 Dist. restrs. and SS energy: 4372.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 3416.168155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3416.168155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.662906 (E_RNA) where: Base-Base interactions energy: -34.284 where: short stacking energy: -34.284 Base-Backbone interact. energy: -0.000 local terms energy: -922.378369 where: bonds (distance) C4'-P energy: -230.264 bonds (distance) P-C4' energy: -212.927 flat angles C4'-P-C4' energy: -174.011 flat angles P-C4'-P energy: -199.050 tors. eta vs tors. theta energy: -106.126 Dist. restrs. and SS energy: 4372.831 (S_DIST_RNA) chem. 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: 3416.168155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3416.168155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.662906 (E_RNA) where: Base-Base interactions energy: -34.284 where: short stacking energy: -34.284 Base-Backbone interact. energy: -0.000 local terms energy: -922.378369 where: bonds (distance) C4'-P energy: -230.264 bonds (distance) P-C4' energy: -212.927 flat angles C4'-P-C4' energy: -174.011 flat angles P-C4'-P energy: -199.050 tors. eta vs tors. theta energy: -106.126 Dist. restrs. and SS energy: 4372.831 (S_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: 3416.168155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3416.168155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.662906 (E_RNA) where: Base-Base interactions energy: -34.284 where: short stacking energy: -34.284 Base-Backbone interact. energy: -0.000 local terms energy: -922.378369 where: bonds (distance) C4'-P energy: -230.264 bonds (distance) P-C4' energy: -212.927 flat angles C4'-P-C4' energy: -174.011 flat angles P-C4'-P energy: -199.050 tors. eta vs tors. theta energy: -106.126 Dist. restrs. and SS energy: 4372.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 3416.168155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3416.168155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.662906 (E_RNA) where: Base-Base interactions energy: -34.284 where: short stacking energy: -34.284 Base-Backbone interact. energy: -0.000 local terms energy: -922.378369 where: bonds (distance) C4'-P energy: -230.264 bonds (distance) P-C4' energy: -212.927 flat angles C4'-P-C4' energy: -174.011 flat angles P-C4'-P energy: -199.050 tors. eta vs tors. theta energy: -106.126 Dist. restrs. and SS energy: 4372.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 3416.168155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3416.168155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.662906 (E_RNA) where: Base-Base interactions energy: -34.284 where: short stacking energy: -34.284 Base-Backbone interact. energy: -0.000 local terms energy: -922.378369 where: bonds (distance) C4'-P energy: -230.264 bonds (distance) P-C4' energy: -212.927 flat angles C4'-P-C4' energy: -174.011 flat angles P-C4'-P energy: -199.050 tors. eta vs tors. theta energy: -106.126 Dist. restrs. and SS energy: 4372.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 3416.168155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3416.168155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.662906 (E_RNA) where: Base-Base interactions energy: -34.284 where: short stacking energy: -34.284 Base-Backbone interact. energy: -0.000 local terms energy: -922.378369 where: bonds (distance) C4'-P energy: -230.264 bonds (distance) P-C4' energy: -212.927 flat angles C4'-P-C4' energy: -174.011 flat angles P-C4'-P energy: -199.050 tors. eta vs tors. theta energy: -106.126 Dist. restrs. and SS energy: 4372.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 3416.168155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 3416.168155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.662906 (E_RNA) where: Base-Base interactions energy: -34.284 where: short stacking energy: -34.284 Base-Backbone interact. energy: -0.000 local terms energy: -922.378369 where: bonds (distance) C4'-P energy: -230.264 bonds (distance) P-C4' energy: -212.927 flat angles C4'-P-C4' energy: -174.011 flat angles P-C4'-P energy: -199.050 tors. eta vs tors. theta energy: -106.126 Dist. restrs. and SS energy: 4372.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -1070.849103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.849103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.761011 (E_RNA) where: Base-Base interactions energy: -648.342 where: short stacking energy: -417.964 Base-Backbone interact. energy: -0.317 local terms energy: -626.102088 where: bonds (distance) C4'-P energy: -148.450 bonds (distance) P-C4' energy: -150.259 flat angles C4'-P-C4' energy: -137.887 flat angles P-C4'-P energy: -83.105 tors. eta vs tors. theta energy: -106.401 Dist. restrs. and SS energy: 203.912 (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: 2 Temperature: 0.950000 Total energy: -851.844611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.844611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.247708 (E_RNA) where: Base-Base interactions energy: -523.797 where: short stacking energy: -336.731 Base-Backbone interact. energy: -1.093 local terms energy: -614.358339 where: bonds (distance) C4'-P energy: -149.116 bonds (distance) P-C4' energy: -163.564 flat angles C4'-P-C4' energy: -141.828 flat angles P-C4'-P energy: -66.947 tors. eta vs tors. theta energy: -92.903 Dist. restrs. and SS energy: 287.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -763.641874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.641874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.595428 (E_RNA) where: Base-Base interactions energy: -471.013 where: short stacking energy: -321.055 Base-Backbone interact. energy: 0.806 local terms energy: -566.388099 where: bonds (distance) C4'-P energy: -136.000 bonds (distance) P-C4' energy: -152.397 flat angles C4'-P-C4' energy: -128.488 flat angles P-C4'-P energy: -75.976 tors. eta vs tors. theta energy: -73.527 Dist. restrs. and SS energy: 272.954 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -805.649503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.649503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.100422 (E_RNA) where: Base-Base interactions energy: -500.721 where: short stacking energy: -312.586 Base-Backbone interact. energy: -1.118 local terms energy: -513.260705 where: bonds (distance) C4'-P energy: -130.039 bonds (distance) P-C4' energy: -129.733 flat angles C4'-P-C4' energy: -125.253 flat angles P-C4'-P energy: -69.775 tors. eta vs tors. theta energy: -58.461 Dist. restrs. and SS energy: 209.451 (S_DIST_RNA) chem. 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: -678.422798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.422798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.160540 (E_RNA) where: Base-Base interactions energy: -426.763 where: short stacking energy: -263.939 Base-Backbone interact. energy: -1.831 local terms energy: -476.566443 where: bonds (distance) C4'-P energy: -132.109 bonds (distance) P-C4' energy: -133.013 flat angles C4'-P-C4' energy: -97.872 flat angles P-C4'-P energy: -59.056 tors. eta vs tors. theta energy: -54.517 Dist. restrs. and SS energy: 226.738 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -734.358531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.358531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.905260 (E_RNA) where: Base-Base interactions energy: -447.354 where: short stacking energy: -285.794 Base-Backbone interact. energy: 1.315 local terms energy: -460.866578 where: bonds (distance) C4'-P energy: -128.011 bonds (distance) P-C4' energy: -122.804 flat angles C4'-P-C4' energy: -109.309 flat angles P-C4'-P energy: -55.062 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 172.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -750.872366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.872366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.591822 (E_RNA) where: Base-Base interactions energy: -431.549 where: short stacking energy: -246.451 Base-Backbone interact. energy: 0.421 local terms energy: -457.463823 where: bonds (distance) C4'-P energy: -133.151 bonds (distance) P-C4' energy: -120.044 flat angles C4'-P-C4' energy: -116.252 flat angles P-C4'-P energy: -63.914 tors. eta vs tors. theta energy: -24.102 Dist. restrs. and SS energy: 137.719 (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: 2 Temperature: 1.250000 Total energy: -740.345161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.345161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.954741 (E_RNA) where: Base-Base interactions energy: -420.841 where: short stacking energy: -230.001 Base-Backbone interact. energy: 9.827 local terms energy: -414.940594 where: bonds (distance) C4'-P energy: -110.093 bonds (distance) P-C4' energy: -138.956 flat angles C4'-P-C4' energy: -100.357 flat angles P-C4'-P energy: -52.731 tors. eta vs tors. theta energy: -12.804 Dist. restrs. and SS energy: 85.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -610.931806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.931806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.084839 (E_RNA) where: Base-Base interactions energy: -363.364 where: short stacking energy: -185.033 Base-Backbone interact. energy: 6.796 local terms energy: -385.516659 where: bonds (distance) C4'-P energy: -118.402 bonds (distance) P-C4' energy: -127.277 flat angles C4'-P-C4' energy: -94.235 flat angles P-C4'-P energy: -59.500 tors. eta vs tors. theta energy: 13.897 Dist. restrs. and SS energy: 131.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -687.462107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.462107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.691261 (E_RNA) where: Base-Base interactions energy: -370.361 where: short stacking energy: -193.646 Base-Backbone interact. energy: -3.992 local terms energy: -409.337834 where: bonds (distance) C4'-P energy: -117.743 bonds (distance) P-C4' energy: -126.669 flat angles C4'-P-C4' energy: -96.064 flat angles P-C4'-P energy: -46.737 tors. eta vs tors. theta energy: -22.124 Dist. restrs. and SS energy: 96.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1334.566435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.566435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.691874 (E_RNA) where: Base-Base interactions energy: -770.484 where: short stacking energy: -494.535 Base-Backbone interact. energy: -1.316 local terms energy: -635.891280 where: bonds (distance) C4'-P energy: -143.253 bonds (distance) P-C4' energy: -139.692 flat angles C4'-P-C4' energy: -144.079 flat angles P-C4'-P energy: -92.948 tors. eta vs tors. theta energy: -115.918 Dist. restrs. and SS energy: 73.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1128.832074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.832074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.010922 (E_RNA) where: Base-Base interactions energy: -635.681 where: short stacking energy: -411.377 Base-Backbone interact. energy: -1.768 local terms energy: -624.562314 where: bonds (distance) C4'-P energy: -144.285 bonds (distance) P-C4' energy: -155.967 flat angles C4'-P-C4' energy: -137.003 flat angles P-C4'-P energy: -96.199 tors. eta vs tors. theta energy: -91.108 Dist. restrs. and SS energy: 133.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1156.196092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.196092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.318289 (E_RNA) where: Base-Base interactions energy: -644.967 where: short stacking energy: -373.348 Base-Backbone interact. energy: -1.200 local terms energy: -562.150542 where: bonds (distance) C4'-P energy: -115.741 bonds (distance) P-C4' energy: -151.272 flat angles C4'-P-C4' energy: -137.481 flat angles P-C4'-P energy: -75.818 tors. eta vs tors. theta energy: -81.839 Dist. restrs. and SS energy: 52.122 (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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1176.676569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.676569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.710212 (E_RNA) where: Base-Base interactions energy: -630.146 where: short stacking energy: -385.121 Base-Backbone interact. energy: -1.499 local terms energy: -574.065758 where: bonds (distance) C4'-P energy: -122.139 bonds (distance) P-C4' energy: -141.751 flat angles C4'-P-C4' energy: -132.943 flat angles P-C4'-P energy: -94.587 tors. eta vs tors. theta energy: -82.646 Dist. restrs. and SS energy: 29.034 (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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -912.759770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.759770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.726591 (E_RNA) where: Base-Base interactions energy: -494.707 where: short stacking energy: -281.940 Base-Backbone interact. energy: 10.719 local terms energy: -465.738498 where: bonds (distance) C4'-P energy: -137.003 bonds (distance) P-C4' energy: -130.578 flat angles C4'-P-C4' energy: -116.288 flat angles P-C4'-P energy: -58.567 tors. eta vs tors. theta energy: -23.303 Dist. restrs. and SS energy: 36.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1091.845489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.845489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.991979 (E_RNA) where: Base-Base interactions energy: -556.561 where: short stacking energy: -318.863 Base-Backbone interact. energy: 6.265 local terms energy: -537.696436 where: bonds (distance) C4'-P energy: -141.173 bonds (distance) P-C4' energy: -140.333 flat angles C4'-P-C4' energy: -119.326 flat angles P-C4'-P energy: -68.129 tors. eta vs tors. theta energy: -68.736 Dist. restrs. and SS energy: -3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -1056.009466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.009466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.241929 (E_RNA) where: Base-Base interactions energy: -605.160 where: short stacking energy: -298.083 Base-Backbone interact. energy: 0.457 local terms energy: -436.538765 where: bonds (distance) C4'-P energy: -120.127 bonds (distance) P-C4' energy: -114.679 flat angles C4'-P-C4' energy: -112.568 flat angles P-C4'-P energy: -37.630 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: -14.768 (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: 3 Temperature: 1.250000 Total energy: -970.421604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.421604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.962565 (E_RNA) where: Base-Base interactions energy: -404.021 where: short stacking energy: -210.871 Base-Backbone interact. energy: 1.153 local terms energy: -451.094557 where: bonds (distance) C4'-P energy: -118.384 bonds (distance) P-C4' energy: -130.335 flat angles C4'-P-C4' energy: -118.289 flat angles P-C4'-P energy: -71.877 tors. eta vs tors. theta energy: -12.209 Dist. restrs. and SS energy: -116.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -869.216323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.216323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.100585 (E_RNA) where: Base-Base interactions energy: -413.081 where: short stacking energy: -216.110 Base-Backbone interact. energy: -0.179 local terms energy: -399.840770 where: bonds (distance) C4'-P energy: -115.361 bonds (distance) P-C4' energy: -122.062 flat angles C4'-P-C4' energy: -96.253 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -26.312 Dist. restrs. and SS energy: -56.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -899.812993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.812993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.094454 (E_RNA) where: Base-Base interactions energy: -387.032 where: short stacking energy: -202.917 Base-Backbone interact. energy: 2.194 local terms energy: -398.256556 where: bonds (distance) C4'-P energy: -104.449 bonds (distance) P-C4' energy: -126.188 flat angles C4'-P-C4' energy: -106.773 flat angles P-C4'-P energy: -55.719 tors. eta vs tors. theta energy: -5.128 Dist. restrs. and SS energy: -116.719 (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: 4 Temperature: 0.900000 Total energy: -1536.513362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.513362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.450681 (E_RNA) where: Base-Base interactions energy: -854.081 where: short stacking energy: -506.969 Base-Backbone interact. energy: -1.027 local terms energy: -655.342740 where: bonds (distance) C4'-P energy: -150.768 bonds (distance) P-C4' energy: -147.478 flat angles C4'-P-C4' energy: -146.181 flat angles P-C4'-P energy: -94.240 tors. eta vs tors. theta energy: -116.676 Dist. restrs. and SS energy: -26.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1217.622005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.622005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.580081 (E_RNA) where: Base-Base interactions energy: -635.318 where: short stacking energy: -410.281 Base-Backbone interact. energy: 1.582 local terms energy: -608.843851 where: bonds (distance) C4'-P energy: -150.165 bonds (distance) P-C4' energy: -142.449 flat angles C4'-P-C4' energy: -140.800 flat angles P-C4'-P energy: -85.551 tors. eta vs tors. theta energy: -89.880 Dist. restrs. and SS energy: 24.958 (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: 4 Temperature: 1.000000 Total energy: -1329.283307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.283307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.752679 (E_RNA) where: Base-Base interactions energy: -639.753 where: short stacking energy: -382.246 Base-Backbone interact. energy: -0.822 local terms energy: -613.177438 where: bonds (distance) C4'-P energy: -143.993 bonds (distance) P-C4' energy: -162.714 flat angles C4'-P-C4' energy: -148.846 flat angles P-C4'-P energy: -91.821 tors. eta vs tors. theta energy: -65.803 Dist. restrs. and SS energy: -75.531 (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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1217.943221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.943221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.654536 (E_RNA) where: Base-Base interactions energy: -596.212 where: short stacking energy: -336.061 Base-Backbone interact. energy: -0.556 local terms energy: -547.886361 where: bonds (distance) C4'-P energy: -129.952 bonds (distance) P-C4' energy: -151.881 flat angles C4'-P-C4' energy: -121.387 flat angles P-C4'-P energy: -87.954 tors. eta vs tors. theta energy: -56.712 Dist. restrs. and SS energy: -73.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1272.764723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.764723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.745130 (E_RNA) where: Base-Base interactions energy: -663.173 where: short stacking energy: -365.590 Base-Backbone interact. energy: -3.010 local terms energy: -518.562459 where: bonds (distance) C4'-P energy: -116.021 bonds (distance) P-C4' energy: -124.931 flat angles C4'-P-C4' energy: -127.624 flat angles P-C4'-P energy: -83.544 tors. eta vs tors. theta energy: -66.443 Dist. restrs. and SS energy: -88.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -1028.479254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.479254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.719285 (E_RNA) where: Base-Base interactions energy: -490.506 where: short stacking energy: -266.296 Base-Backbone interact. energy: 0.956 local terms energy: -440.169910 where: bonds (distance) C4'-P energy: -131.910 bonds (distance) P-C4' energy: -132.891 flat angles C4'-P-C4' energy: -117.789 flat angles P-C4'-P energy: -41.771 tors. eta vs tors. theta energy: -15.809 Dist. restrs. and SS energy: -98.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -1162.768574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.768574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.312347 (E_RNA) where: Base-Base interactions energy: -551.381 where: short stacking energy: -283.442 Base-Backbone interact. energy: 5.861 local terms energy: -476.793160 where: bonds (distance) C4'-P energy: -129.033 bonds (distance) P-C4' energy: -138.823 flat angles C4'-P-C4' energy: -117.710 flat angles P-C4'-P energy: -55.440 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: -140.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -1078.175622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.175622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.063553 (E_RNA) where: Base-Base interactions energy: -498.462 where: short stacking energy: -229.493 Base-Backbone interact. energy: 0.122 local terms energy: -433.723637 where: bonds (distance) C4'-P energy: -110.025 bonds (distance) P-C4' energy: -121.039 flat angles C4'-P-C4' energy: -107.292 flat angles P-C4'-P energy: -61.112 tors. eta vs tors. theta energy: -34.256 Dist. restrs. and SS energy: -146.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -1026.891775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.891775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.022657 (E_RNA) where: Base-Base interactions energy: -485.411 where: short stacking energy: -245.022 Base-Backbone interact. energy: 1.835 local terms energy: -378.446283 where: bonds (distance) C4'-P energy: -104.020 bonds (distance) P-C4' energy: -115.440 flat angles C4'-P-C4' energy: -96.473 flat angles P-C4'-P energy: -40.918 tors. eta vs tors. theta energy: -21.594 Dist. restrs. and SS energy: -164.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -1118.530311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.530311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.173722 (E_RNA) where: Base-Base interactions energy: -571.886 where: short stacking energy: -284.498 Base-Backbone interact. energy: -1.457 local terms energy: -426.830128 where: bonds (distance) C4'-P energy: -117.972 bonds (distance) P-C4' energy: -112.868 flat angles C4'-P-C4' energy: -117.031 flat angles P-C4'-P energy: -48.090 tors. eta vs tors. theta energy: -30.869 Dist. restrs. and SS energy: -118.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1643.594651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.594651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.830315 (E_RNA) where: Base-Base interactions energy: -887.884 where: short stacking energy: -525.168 Base-Backbone interact. energy: -0.323 local terms energy: -669.623191 where: bonds (distance) C4'-P energy: -145.064 bonds (distance) P-C4' energy: -160.712 flat angles C4'-P-C4' energy: -149.422 flat angles P-C4'-P energy: -84.450 tors. eta vs tors. theta energy: -129.975 Dist. restrs. and SS energy: -85.764 (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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1602.563061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.563061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.727140 (E_RNA) where: Base-Base interactions energy: -861.464 where: short stacking energy: -445.718 Base-Backbone interact. energy: -2.346 local terms energy: -621.916731 where: bonds (distance) C4'-P energy: -145.879 bonds (distance) P-C4' energy: -144.660 flat angles C4'-P-C4' energy: -147.114 flat angles P-C4'-P energy: -109.775 tors. eta vs tors. theta energy: -74.488 Dist. restrs. and SS energy: -116.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1321.984590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.984590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.959311 (E_RNA) where: Base-Base interactions energy: -674.836 where: short stacking energy: -386.625 Base-Backbone interact. energy: 3.694 local terms energy: -591.816837 where: bonds (distance) C4'-P energy: -120.443 bonds (distance) P-C4' energy: -154.589 flat angles C4'-P-C4' energy: -138.979 flat angles P-C4'-P energy: -83.299 tors. eta vs tors. theta energy: -94.506 Dist. restrs. and SS energy: -59.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1462.757073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.757073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.390108 (E_RNA) where: Base-Base interactions energy: -781.457 where: short stacking energy: -394.920 Base-Backbone interact. energy: -1.338 local terms energy: -561.595028 where: bonds (distance) C4'-P energy: -138.277 bonds (distance) P-C4' energy: -121.046 flat angles C4'-P-C4' energy: -135.106 flat angles P-C4'-P energy: -81.137 tors. eta vs tors. theta energy: -86.030 Dist. restrs. and SS energy: -118.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1250.686384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.686384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.623209 (E_RNA) where: Base-Base interactions energy: -622.720 where: short stacking energy: -333.940 Base-Backbone interact. energy: -0.794 local terms energy: -514.108955 where: bonds (distance) C4'-P energy: -134.838 bonds (distance) P-C4' energy: -135.480 flat angles C4'-P-C4' energy: -130.533 flat angles P-C4'-P energy: -76.127 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: -113.063 (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: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1291.999698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.999698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.098664 (E_RNA) where: Base-Base interactions energy: -654.748 where: short stacking energy: -312.839 Base-Backbone interact. energy: 2.973 local terms energy: -502.324032 where: bonds (distance) C4'-P energy: -122.790 bonds (distance) P-C4' energy: -133.369 flat angles C4'-P-C4' energy: -136.181 flat angles P-C4'-P energy: -57.140 tors. eta vs tors. theta energy: -52.844 Dist. restrs. and SS energy: -137.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -1150.533757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.533757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.243919 (E_RNA) where: Base-Base interactions energy: -534.924 where: short stacking energy: -263.881 Base-Backbone interact. energy: -0.668 local terms energy: -468.652431 where: bonds (distance) C4'-P energy: -129.875 bonds (distance) P-C4' energy: -141.211 flat angles C4'-P-C4' energy: -107.497 flat angles P-C4'-P energy: -61.967 tors. eta vs tors. theta energy: -28.103 Dist. restrs. and SS energy: -146.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1078.514915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.514915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.308673 (E_RNA) where: Base-Base interactions energy: -490.459 where: short stacking energy: -212.077 Base-Backbone interact. energy: -1.429 local terms energy: -433.420123 where: bonds (distance) C4'-P energy: -121.883 bonds (distance) P-C4' energy: -129.258 flat angles C4'-P-C4' energy: -119.882 flat angles P-C4'-P energy: -63.768 tors. eta vs tors. theta energy: 1.372 Dist. restrs. and SS energy: -153.206 (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: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -1062.833394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.833394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.591359 (E_RNA) where: Base-Base interactions energy: -492.019 where: short stacking energy: -238.441 Base-Backbone interact. energy: -2.028 local terms energy: -402.543998 where: bonds (distance) C4'-P energy: -107.137 bonds (distance) P-C4' energy: -132.213 flat angles C4'-P-C4' energy: -90.225 flat angles P-C4'-P energy: -57.676 tors. eta vs tors. theta energy: -15.293 Dist. restrs. and SS energy: -166.242 (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: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -1126.689796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.689796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.294989 (E_RNA) where: Base-Base interactions energy: -567.248 where: short stacking energy: -259.979 Base-Backbone interact. energy: -0.594 local terms energy: -408.453149 where: bonds (distance) C4'-P energy: -107.007 bonds (distance) P-C4' energy: -125.436 flat angles C4'-P-C4' energy: -73.448 flat angles P-C4'-P energy: -76.891 tors. eta vs tors. theta energy: -25.671 Dist. restrs. and SS energy: -150.395 (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: 6 Temperature: 0.900000 Total energy: -1782.155007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.155007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.101147 (E_RNA) where: Base-Base interactions energy: -973.936 where: short stacking energy: -503.313 Base-Backbone interact. energy: -2.280 local terms energy: -670.885475 where: bonds (distance) C4'-P energy: -150.810 bonds (distance) P-C4' energy: -149.915 flat angles C4'-P-C4' energy: -157.699 flat angles P-C4'-P energy: -92.552 tors. eta vs tors. theta energy: -119.910 Dist. restrs. and SS energy: -135.054 (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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1660.942386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.942386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.281466 (E_RNA) where: Base-Base interactions energy: -850.394 where: short stacking energy: -485.329 Base-Backbone interact. energy: 0.892 local terms energy: -693.779669 where: bonds (distance) C4'-P energy: -154.078 bonds (distance) P-C4' energy: -149.382 flat angles C4'-P-C4' energy: -148.588 flat angles P-C4'-P energy: -97.066 tors. eta vs tors. theta energy: -144.666 Dist. restrs. and SS energy: -117.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1648.767575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.767575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.038544 (E_RNA) where: Base-Base interactions energy: -893.355 where: short stacking energy: -498.857 Base-Backbone interact. energy: -0.179 local terms energy: -629.504421 where: bonds (distance) C4'-P energy: -138.485 bonds (distance) P-C4' energy: -136.268 flat angles C4'-P-C4' energy: -148.148 flat angles P-C4'-P energy: -89.417 tors. eta vs tors. theta energy: -117.186 Dist. restrs. and SS energy: -125.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1275.578841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.578841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.045623 (E_RNA) where: Base-Base interactions energy: -632.188 where: short stacking energy: -323.636 Base-Backbone interact. energy: -1.643 local terms energy: -514.214586 where: bonds (distance) C4'-P energy: -137.800 bonds (distance) P-C4' energy: -128.146 flat angles C4'-P-C4' energy: -125.261 flat angles P-C4'-P energy: -69.684 tors. eta vs tors. theta energy: -53.323 Dist. restrs. and SS energy: -127.533 (S_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: 6 Temperature: 1.100000 Total energy: -1394.079095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.079095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.895258 (E_RNA) where: Base-Base interactions energy: -715.992 where: short stacking energy: -376.397 Base-Backbone interact. energy: -1.295 local terms energy: -528.608522 where: bonds (distance) C4'-P energy: -129.637 bonds (distance) P-C4' energy: -130.227 flat angles C4'-P-C4' energy: -128.290 flat angles P-C4'-P energy: -77.302 tors. eta vs tors. theta energy: -63.153 Dist. restrs. and SS energy: -148.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1288.933906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.933906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.291662 (E_RNA) where: Base-Base interactions energy: -644.900 where: short stacking energy: -305.042 Base-Backbone interact. energy: -6.772 local terms energy: -492.620038 where: bonds (distance) C4'-P energy: -133.203 bonds (distance) P-C4' energy: -118.161 flat angles C4'-P-C4' energy: -108.553 flat angles P-C4'-P energy: -85.281 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: -144.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1185.082955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.082955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.026664 (E_RNA) where: Base-Base interactions energy: -593.013 where: short stacking energy: -322.804 Base-Backbone interact. energy: 5.882 local terms energy: -453.895914 where: bonds (distance) C4'-P energy: -130.121 bonds (distance) P-C4' energy: -122.903 flat angles C4'-P-C4' energy: -98.669 flat angles P-C4'-P energy: -61.491 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: -144.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1145.657191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.657191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.947885 (E_RNA) where: Base-Base interactions energy: -576.642 where: short stacking energy: -271.276 Base-Backbone interact. energy: -1.148 local terms energy: -420.157912 where: bonds (distance) C4'-P energy: -101.840 bonds (distance) P-C4' energy: -112.383 flat angles C4'-P-C4' energy: -108.812 flat angles P-C4'-P energy: -77.833 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: -147.709 (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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -1111.987558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.987558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.585493 (E_RNA) where: Base-Base interactions energy: -553.504 where: short stacking energy: -273.183 Base-Backbone interact. energy: 4.495 local terms energy: -412.576807 where: bonds (distance) C4'-P energy: -121.197 bonds (distance) P-C4' energy: -83.402 flat angles C4'-P-C4' energy: -105.445 flat angles P-C4'-P energy: -71.236 tors. eta vs tors. theta energy: -31.298 Dist. restrs. and SS energy: -150.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -1149.314515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.314515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.913473 (E_RNA) where: Base-Base interactions energy: -588.555 where: short stacking energy: -255.114 Base-Backbone interact. energy: 3.926 local terms energy: -405.285228 where: bonds (distance) C4'-P energy: -127.100 bonds (distance) P-C4' energy: -109.166 flat angles C4'-P-C4' energy: -92.434 flat angles P-C4'-P energy: -72.950 tors. eta vs tors. theta energy: -3.635 Dist. restrs. and SS energy: -159.401 (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: 7 Temperature: 0.900000 Total energy: -1856.657458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.657458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.757398 (E_RNA) where: Base-Base interactions energy: -1045.004 where: short stacking energy: -513.833 Base-Backbone interact. energy: -1.625 local terms energy: -670.127923 where: bonds (distance) C4'-P energy: -122.806 bonds (distance) P-C4' energy: -156.854 flat angles C4'-P-C4' energy: -156.089 flat angles P-C4'-P energy: -114.501 tors. eta vs tors. theta energy: -119.877 Dist. restrs. and SS energy: -139.900 (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: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1759.518259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.518259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.678118 (E_RNA) where: Base-Base interactions energy: -940.191 where: short stacking energy: -467.698 Base-Backbone interact. energy: -4.911 local terms energy: -656.576218 where: bonds (distance) C4'-P energy: -149.036 bonds (distance) P-C4' energy: -147.850 flat angles C4'-P-C4' energy: -138.500 flat angles P-C4'-P energy: -103.052 tors. eta vs tors. theta energy: -118.139 Dist. restrs. and SS energy: -157.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1661.786698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.786698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.325562 (E_RNA) where: Base-Base interactions energy: -904.631 where: short stacking energy: -470.056 Base-Backbone interact. energy: -1.961 local terms energy: -616.733024 where: bonds (distance) C4'-P energy: -147.474 bonds (distance) P-C4' energy: -131.111 flat angles C4'-P-C4' energy: -140.663 flat angles P-C4'-P energy: -79.899 tors. eta vs tors. theta energy: -117.586 Dist. restrs. and SS energy: -138.461 (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: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1454.898697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.898697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.161271 (E_RNA) where: Base-Base interactions energy: -735.871 where: short stacking energy: -370.563 Base-Backbone interact. energy: -0.656 local terms energy: -578.633854 where: bonds (distance) C4'-P energy: -127.762 bonds (distance) P-C4' energy: -152.425 flat angles C4'-P-C4' energy: -128.320 flat angles P-C4'-P energy: -91.283 tors. eta vs tors. theta energy: -78.845 Dist. restrs. and SS energy: -139.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1298.208102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.208102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.322030 (E_RNA) where: Base-Base interactions energy: -623.671 where: short stacking energy: -326.875 Base-Backbone interact. energy: -0.483 local terms energy: -528.168053 where: bonds (distance) C4'-P energy: -132.771 bonds (distance) P-C4' energy: -145.847 flat angles C4'-P-C4' energy: -124.087 flat angles P-C4'-P energy: -70.948 tors. eta vs tors. theta energy: -54.515 Dist. restrs. and SS energy: -145.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1306.343577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.343577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.055726 (E_RNA) where: Base-Base interactions energy: -679.967 where: short stacking energy: -361.925 Base-Backbone interact. energy: -2.205 local terms energy: -485.883863 where: bonds (distance) C4'-P energy: -116.345 bonds (distance) P-C4' energy: -111.523 flat angles C4'-P-C4' energy: -114.117 flat angles P-C4'-P energy: -80.145 tors. eta vs tors. theta energy: -63.755 Dist. restrs. and SS energy: -138.288 (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: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1240.432160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.432160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.023792 (E_RNA) where: Base-Base interactions energy: -613.641 where: short stacking energy: -305.527 Base-Backbone interact. energy: 3.875 local terms energy: -500.257193 where: bonds (distance) C4'-P energy: -137.598 bonds (distance) P-C4' energy: -112.707 flat angles C4'-P-C4' energy: -136.240 flat angles P-C4'-P energy: -77.741 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: -130.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1246.078641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.078641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.394310 (E_RNA) where: Base-Base interactions energy: -580.841 where: short stacking energy: -276.840 Base-Backbone interact. energy: 0.669 local terms energy: -506.222778 where: bonds (distance) C4'-P energy: -123.606 bonds (distance) P-C4' energy: -127.654 flat angles C4'-P-C4' energy: -126.072 flat angles P-C4'-P energy: -96.401 tors. eta vs tors. theta energy: -32.490 Dist. restrs. and SS energy: -159.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1157.849437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.849437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.464605 (E_RNA) where: Base-Base interactions energy: -577.821 where: short stacking energy: -298.766 Base-Backbone interact. energy: -2.847 local terms energy: -409.796792 where: bonds (distance) C4'-P energy: -106.262 bonds (distance) P-C4' energy: -104.317 flat angles C4'-P-C4' energy: -87.865 flat angles P-C4'-P energy: -82.229 tors. eta vs tors. theta energy: -29.124 Dist. restrs. and SS energy: -167.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -1111.797741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.797741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.729765 (E_RNA) where: Base-Base interactions energy: -559.831 where: short stacking energy: -275.487 Base-Backbone interact. energy: -0.060 local terms energy: -392.838635 where: bonds (distance) C4'-P energy: -113.087 bonds (distance) P-C4' energy: -112.585 flat angles C4'-P-C4' energy: -81.280 flat angles P-C4'-P energy: -44.249 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: -159.068 (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: 8 Temperature: 0.900000 Total energy: -1850.919912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.919912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.894733 (E_RNA) where: Base-Base interactions energy: -1039.379 where: short stacking energy: -535.808 Base-Backbone interact. energy: -0.611 local terms energy: -673.904443 where: bonds (distance) C4'-P energy: -142.334 bonds (distance) P-C4' energy: -141.961 flat angles C4'-P-C4' energy: -157.163 flat angles P-C4'-P energy: -98.264 tors. eta vs tors. theta energy: -134.182 Dist. restrs. and SS energy: -137.025 (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: 6 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1840.124000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.124000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.387779 (E_RNA) where: Base-Base interactions energy: -1036.651 where: short stacking energy: -549.598 Base-Backbone interact. energy: 2.696 local terms energy: -660.432630 where: bonds (distance) C4'-P energy: -128.711 bonds (distance) P-C4' energy: -144.505 flat angles C4'-P-C4' energy: -158.362 flat angles P-C4'-P energy: -101.894 tors. eta vs tors. theta energy: -126.960 Dist. restrs. and SS energy: -145.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1744.923022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.923022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.480681 (E_RNA) where: Base-Base interactions energy: -977.951 where: short stacking energy: -472.353 Base-Backbone interact. energy: -0.814 local terms energy: -634.716250 where: bonds (distance) C4'-P energy: -130.181 bonds (distance) P-C4' energy: -147.279 flat angles C4'-P-C4' energy: -137.697 flat angles P-C4'-P energy: -92.687 tors. eta vs tors. theta energy: -126.872 Dist. restrs. and SS energy: -131.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1518.522536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.522536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.422736 (E_RNA) where: Base-Base interactions energy: -804.818 where: short stacking energy: -421.066 Base-Backbone interact. energy: -4.683 local terms energy: -571.922170 where: bonds (distance) C4'-P energy: -117.823 bonds (distance) P-C4' energy: -127.364 flat angles C4'-P-C4' energy: -139.682 flat angles P-C4'-P energy: -106.195 tors. eta vs tors. theta energy: -80.857 Dist. restrs. and SS energy: -137.100 (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: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1393.667605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.667605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.461001 (E_RNA) where: Base-Base interactions energy: -701.035 where: short stacking energy: -380.051 Base-Backbone interact. energy: 1.543 local terms energy: -550.969521 where: bonds (distance) C4'-P energy: -117.032 bonds (distance) P-C4' energy: -133.194 flat angles C4'-P-C4' energy: -145.839 flat angles P-C4'-P energy: -73.799 tors. eta vs tors. theta energy: -81.106 Dist. restrs. and SS energy: -143.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1284.511133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.511133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.889862 (E_RNA) where: Base-Base interactions energy: -629.565 where: short stacking energy: -314.488 Base-Backbone interact. energy: 0.701 local terms energy: -510.025836 where: bonds (distance) C4'-P energy: -127.183 bonds (distance) P-C4' energy: -139.880 flat angles C4'-P-C4' energy: -120.334 flat angles P-C4'-P energy: -71.531 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: -145.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1322.503044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.503044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.693938 (E_RNA) where: Base-Base interactions energy: -626.962 where: short stacking energy: -281.552 Base-Backbone interact. energy: -2.567 local terms energy: -519.164764 where: bonds (distance) C4'-P energy: -138.957 bonds (distance) P-C4' energy: -130.570 flat angles C4'-P-C4' energy: -118.175 flat angles P-C4'-P energy: -85.323 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: -173.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1192.659603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.659603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.476973 (E_RNA) where: Base-Base interactions energy: -634.453 where: short stacking energy: -291.336 Base-Backbone interact. energy: -0.307 local terms energy: -420.717863 where: bonds (distance) C4'-P energy: -111.552 bonds (distance) P-C4' energy: -109.439 flat angles C4'-P-C4' energy: -114.636 flat angles P-C4'-P energy: -59.533 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: -137.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1192.166515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.166515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.561146 (E_RNA) where: Base-Base interactions energy: -555.362 where: short stacking energy: -253.716 Base-Backbone interact. energy: -0.362 local terms energy: -472.837148 where: bonds (distance) C4'-P energy: -132.020 bonds (distance) P-C4' energy: -130.892 flat angles C4'-P-C4' energy: -115.176 flat angles P-C4'-P energy: -72.393 tors. eta vs tors. theta energy: -22.356 Dist. restrs. and SS energy: -163.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -1130.803322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.803322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.770662 (E_RNA) where: Base-Base interactions energy: -549.981 where: short stacking energy: -269.047 Base-Backbone interact. energy: 1.962 local terms energy: -403.750776 where: bonds (distance) C4'-P energy: -121.135 bonds (distance) P-C4' energy: -117.895 flat angles C4'-P-C4' energy: -94.706 flat angles P-C4'-P energy: -49.356 tors. eta vs tors. theta energy: -20.659 Dist. restrs. and SS energy: -179.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1881.110348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.110348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.861824 (E_RNA) where: Base-Base interactions energy: -1076.469 where: short stacking energy: -568.580 Base-Backbone interact. energy: -1.722 local terms energy: -660.670940 where: bonds (distance) C4'-P energy: -148.899 bonds (distance) P-C4' energy: -144.342 flat angles C4'-P-C4' energy: -136.582 flat angles P-C4'-P energy: -91.815 tors. eta vs tors. theta energy: -139.033 Dist. restrs. and SS energy: -142.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1865.569695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.569695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.737616 (E_RNA) where: Base-Base interactions energy: -1067.940 where: short stacking energy: -496.579 Base-Backbone interact. energy: -3.191 local terms energy: -635.607236 where: bonds (distance) C4'-P energy: -144.991 bonds (distance) P-C4' energy: -139.168 flat angles C4'-P-C4' energy: -145.476 flat angles P-C4'-P energy: -84.855 tors. eta vs tors. theta energy: -121.118 Dist. restrs. and SS energy: -158.832 (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: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1781.380395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.380395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.061052 (E_RNA) where: Base-Base interactions energy: -1007.086 where: short stacking energy: -468.021 Base-Backbone interact. energy: -3.890 local terms energy: -635.085049 where: bonds (distance) C4'-P energy: -137.221 bonds (distance) P-C4' energy: -151.945 flat angles C4'-P-C4' energy: -135.629 flat angles P-C4'-P energy: -92.991 tors. eta vs tors. theta energy: -117.300 Dist. restrs. and SS energy: -135.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1572.998217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.998217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.243333 (E_RNA) where: Base-Base interactions energy: -825.796 where: short stacking energy: -386.490 Base-Backbone interact. energy: -3.460 local terms energy: -593.986987 where: bonds (distance) C4'-P energy: -127.881 bonds (distance) P-C4' energy: -142.748 flat angles C4'-P-C4' energy: -142.632 flat angles P-C4'-P energy: -88.212 tors. eta vs tors. theta energy: -92.514 Dist. restrs. and SS energy: -149.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1444.109703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.109703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.334138 (E_RNA) where: Base-Base interactions energy: -736.530 where: short stacking energy: -373.509 Base-Backbone interact. energy: -2.367 local terms energy: -562.436567 where: bonds (distance) C4'-P energy: -125.327 bonds (distance) P-C4' energy: -130.096 flat angles C4'-P-C4' energy: -145.270 flat angles P-C4'-P energy: -75.791 tors. eta vs tors. theta energy: -85.952 Dist. restrs. and SS energy: -142.776 (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: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1399.444422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.444422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.302935 (E_RNA) where: Base-Base interactions energy: -718.397 where: short stacking energy: -355.342 Base-Backbone interact. energy: 1.659 local terms energy: -493.564921 where: bonds (distance) C4'-P energy: -128.056 bonds (distance) P-C4' energy: -107.314 flat angles C4'-P-C4' energy: -130.398 flat angles P-C4'-P energy: -65.151 tors. eta vs tors. theta energy: -62.646 Dist. restrs. and SS energy: -189.141 (S_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: 9 Temperature: 1.200000 Total energy: -1207.275890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.275890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.717150 (E_RNA) where: Base-Base interactions energy: -583.762 where: short stacking energy: -294.679 Base-Backbone interact. energy: -1.418 local terms energy: -481.537318 where: bonds (distance) C4'-P energy: -113.177 bonds (distance) P-C4' energy: -137.078 flat angles C4'-P-C4' energy: -125.014 flat angles P-C4'-P energy: -68.456 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: -140.559 (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: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1232.712459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.712459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.007666 (E_RNA) where: Base-Base interactions energy: -642.726 where: short stacking energy: -285.723 Base-Backbone interact. energy: 2.441 local terms energy: -452.722975 where: bonds (distance) C4'-P energy: -120.005 bonds (distance) P-C4' energy: -135.829 flat angles C4'-P-C4' energy: -99.920 flat angles P-C4'-P energy: -63.593 tors. eta vs tors. theta energy: -33.376 Dist. restrs. and SS energy: -139.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1166.622983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.622983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.209178 (E_RNA) where: Base-Base interactions energy: -572.928 where: short stacking energy: -256.234 Base-Backbone interact. energy: -1.934 local terms energy: -435.347367 where: bonds (distance) C4'-P energy: -110.247 bonds (distance) P-C4' energy: -139.683 flat angles C4'-P-C4' energy: -101.474 flat angles P-C4'-P energy: -68.826 tors. eta vs tors. theta energy: -15.118 Dist. restrs. and SS energy: -156.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -1154.320207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.320207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.783869 (E_RNA) where: Base-Base interactions energy: -550.711 where: short stacking energy: -240.626 Base-Backbone interact. energy: 8.992 local terms energy: -422.064541 where: bonds (distance) C4'-P energy: -136.800 bonds (distance) P-C4' energy: -129.671 flat angles C4'-P-C4' energy: -93.729 flat angles P-C4'-P energy: -56.214 tors. eta vs tors. theta energy: -5.650 Dist. restrs. and SS energy: -190.536 (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: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -2019.819279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.819279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.734072 (E_RNA) where: Base-Base interactions energy: -1188.695 where: short stacking energy: -571.102 Base-Backbone interact. energy: -0.946 local terms energy: -672.093704 where: bonds (distance) C4'-P energy: -131.475 bonds (distance) P-C4' energy: -140.642 flat angles C4'-P-C4' energy: -152.267 flat angles P-C4'-P energy: -106.038 tors. eta vs tors. theta energy: -141.673 Dist. restrs. and SS energy: -158.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1808.157023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.157023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.633322 (E_RNA) where: Base-Base interactions energy: -994.458 where: short stacking energy: -509.733 Base-Backbone interact. energy: -1.513 local terms energy: -672.661996 where: bonds (distance) C4'-P energy: -139.556 bonds (distance) P-C4' energy: -151.247 flat angles C4'-P-C4' energy: -161.183 flat angles P-C4'-P energy: -99.323 tors. eta vs tors. theta energy: -121.352 Dist. restrs. and SS energy: -139.524 (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: 10 Temperature: 1.000000 Total energy: -1854.961823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.961823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.046061 (E_RNA) where: Base-Base interactions energy: -1070.476 where: short stacking energy: -534.256 Base-Backbone interact. energy: -2.298 local terms energy: -639.272233 where: bonds (distance) C4'-P energy: -143.069 bonds (distance) P-C4' energy: -136.637 flat angles C4'-P-C4' energy: -133.349 flat angles P-C4'-P energy: -81.288 tors. eta vs tors. theta energy: -144.929 Dist. restrs. and SS energy: -142.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1606.305763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.305763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.591353 (E_RNA) where: Base-Base interactions energy: -865.695 where: short stacking energy: -418.369 Base-Backbone interact. energy: -2.772 local terms energy: -573.124659 where: bonds (distance) C4'-P energy: -133.129 bonds (distance) P-C4' energy: -132.465 flat angles C4'-P-C4' energy: -137.881 flat angles P-C4'-P energy: -69.878 tors. eta vs tors. theta energy: -99.772 Dist. restrs. and SS energy: -164.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1553.472452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.472452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.262958 (E_RNA) where: Base-Base interactions energy: -811.860 where: short stacking energy: -405.009 Base-Backbone interact. energy: 0.409 local terms energy: -565.811444 where: bonds (distance) C4'-P energy: -127.864 bonds (distance) P-C4' energy: -131.785 flat angles C4'-P-C4' energy: -130.344 flat angles P-C4'-P energy: -87.456 tors. eta vs tors. theta energy: -88.363 Dist. restrs. and SS energy: -176.209 (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: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1366.013711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.013711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.572079 (E_RNA) where: Base-Base interactions energy: -679.000 where: short stacking energy: -340.672 Base-Backbone interact. energy: 0.014 local terms energy: -540.586151 where: bonds (distance) C4'-P energy: -128.260 bonds (distance) P-C4' energy: -135.080 flat angles C4'-P-C4' energy: -111.861 flat angles P-C4'-P energy: -93.594 tors. eta vs tors. theta energy: -71.791 Dist. restrs. and SS energy: -146.442 (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: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1283.084149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.084149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.739380 (E_RNA) where: Base-Base interactions energy: -646.594 where: short stacking energy: -312.141 Base-Backbone interact. energy: 0.787 local terms energy: -487.932630 where: bonds (distance) C4'-P energy: -124.334 bonds (distance) P-C4' energy: -114.850 flat angles C4'-P-C4' energy: -123.389 flat angles P-C4'-P energy: -79.779 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: -149.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1178.197193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.197193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.999844 (E_RNA) where: Base-Base interactions energy: -561.379 where: short stacking energy: -280.211 Base-Backbone interact. energy: -1.972 local terms energy: -470.649125 where: bonds (distance) C4'-P energy: -135.980 bonds (distance) P-C4' energy: -103.363 flat angles C4'-P-C4' energy: -133.613 flat angles P-C4'-P energy: -62.640 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: -144.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1222.366863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.366863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.651340 (E_RNA) where: Base-Base interactions energy: -617.035 where: short stacking energy: -287.989 Base-Backbone interact. energy: -2.735 local terms energy: -417.881136 where: bonds (distance) C4'-P energy: -104.230 bonds (distance) P-C4' energy: -113.971 flat angles C4'-P-C4' energy: -87.343 flat angles P-C4'-P energy: -63.946 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: -184.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -1148.105124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.105124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.414089 (E_RNA) where: Base-Base interactions energy: -580.223 where: short stacking energy: -273.359 Base-Backbone interact. energy: -2.201 local terms energy: -412.990139 where: bonds (distance) C4'-P energy: -99.747 bonds (distance) P-C4' energy: -104.490 flat angles C4'-P-C4' energy: -116.853 flat angles P-C4'-P energy: -67.819 tors. eta vs tors. theta energy: -24.081 Dist. restrs. and SS energy: -152.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -2054.189564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.189564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.461505 (E_RNA) where: Base-Base interactions energy: -1208.069 where: short stacking energy: -579.941 Base-Backbone interact. energy: -0.285 local terms energy: -687.107748 where: bonds (distance) C4'-P energy: -147.181 bonds (distance) P-C4' energy: -144.638 flat angles C4'-P-C4' energy: -168.821 flat angles P-C4'-P energy: -86.011 tors. eta vs tors. theta energy: -140.457 Dist. restrs. and SS energy: -158.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1799.772706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.772706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.013549 (E_RNA) where: Base-Base interactions energy: -1026.439 where: short stacking energy: -512.910 Base-Backbone interact. energy: -0.350 local terms energy: -612.224949 where: bonds (distance) C4'-P energy: -125.959 bonds (distance) P-C4' energy: -146.277 flat angles C4'-P-C4' energy: -148.258 flat angles P-C4'-P energy: -76.015 tors. eta vs tors. theta energy: -115.715 Dist. restrs. and SS energy: -160.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1847.294864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.294864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.404853 (E_RNA) where: Base-Base interactions energy: -1051.515 where: short stacking energy: -516.433 Base-Backbone interact. energy: -2.394 local terms energy: -640.495774 where: bonds (distance) C4'-P energy: -131.520 bonds (distance) P-C4' energy: -141.014 flat angles C4'-P-C4' energy: -152.593 flat angles P-C4'-P energy: -89.469 tors. eta vs tors. theta energy: -125.900 Dist. restrs. and SS energy: -152.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1651.686727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.686727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.789455 (E_RNA) where: Base-Base interactions energy: -850.662 where: short stacking energy: -433.268 Base-Backbone interact. energy: -0.660 local terms energy: -609.467301 where: bonds (distance) C4'-P energy: -129.039 bonds (distance) P-C4' energy: -139.900 flat angles C4'-P-C4' energy: -143.866 flat angles P-C4'-P energy: -102.457 tors. eta vs tors. theta energy: -94.205 Dist. restrs. and SS energy: -190.897 (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: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1560.577804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.577804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.505348 (E_RNA) where: Base-Base interactions energy: -856.890 where: short stacking energy: -436.052 Base-Backbone interact. energy: -0.708 local terms energy: -529.907359 where: bonds (distance) C4'-P energy: -108.716 bonds (distance) P-C4' energy: -128.173 flat angles C4'-P-C4' energy: -133.200 flat angles P-C4'-P energy: -69.211 tors. eta vs tors. theta energy: -90.608 Dist. restrs. and SS energy: -173.072 (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: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1418.506235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.506235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.378778 (E_RNA) where: Base-Base interactions energy: -721.419 where: short stacking energy: -363.715 Base-Backbone interact. energy: -1.265 local terms energy: -537.694254 where: bonds (distance) C4'-P energy: -131.143 bonds (distance) P-C4' energy: -136.752 flat angles C4'-P-C4' energy: -122.406 flat angles P-C4'-P energy: -80.664 tors. eta vs tors. theta energy: -66.729 Dist. restrs. and SS energy: -158.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1349.000513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.000513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.399074 (E_RNA) where: Base-Base interactions energy: -735.690 where: short stacking energy: -348.684 Base-Backbone interact. energy: -1.432 local terms energy: -469.277636 where: bonds (distance) C4'-P energy: -99.580 bonds (distance) P-C4' energy: -115.981 flat angles C4'-P-C4' energy: -125.442 flat angles P-C4'-P energy: -77.498 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: -142.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1339.002300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.002300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.328004 (E_RNA) where: Base-Base interactions energy: -652.032 where: short stacking energy: -291.520 Base-Backbone interact. energy: -3.681 local terms energy: -507.614202 where: bonds (distance) C4'-P energy: -137.064 bonds (distance) P-C4' energy: -132.922 flat angles C4'-P-C4' energy: -116.352 flat angles P-C4'-P energy: -77.204 tors. eta vs tors. theta energy: -44.073 Dist. restrs. and SS energy: -175.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1102.818615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.818615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.792120 (E_RNA) where: Base-Base interactions energy: -545.594 where: short stacking energy: -257.322 Base-Backbone interact. energy: -2.350 local terms energy: -398.847860 where: bonds (distance) C4'-P energy: -102.107 bonds (distance) P-C4' energy: -126.101 flat angles C4'-P-C4' energy: -114.686 flat angles P-C4'-P energy: -54.563 tors. eta vs tors. theta energy: -1.391 Dist. restrs. and SS energy: -156.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -1150.299302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.299302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.831441 (E_RNA) where: Base-Base interactions energy: -531.655 where: short stacking energy: -235.449 Base-Backbone interact. energy: -3.110 local terms energy: -444.066484 where: bonds (distance) C4'-P energy: -114.654 bonds (distance) P-C4' energy: -132.136 flat angles C4'-P-C4' energy: -106.768 flat angles P-C4'-P energy: -67.557 tors. eta vs tors. theta energy: -22.951 Dist. restrs. and SS energy: -171.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -2059.506008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.506008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.029636 (E_RNA) where: Base-Base interactions energy: -1215.103 where: short stacking energy: -571.463 Base-Backbone interact. energy: -2.076 local terms energy: -686.850049 where: bonds (distance) C4'-P energy: -123.662 bonds (distance) P-C4' energy: -131.172 flat angles C4'-P-C4' energy: -156.913 flat angles P-C4'-P energy: -119.286 tors. eta vs tors. theta energy: -155.816 Dist. restrs. and SS energy: -155.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1881.113966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.113966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.021285 (E_RNA) where: Base-Base interactions energy: -1062.265 where: short stacking energy: -551.767 Base-Backbone interact. energy: 0.649 local terms energy: -662.405029 where: bonds (distance) C4'-P energy: -144.606 bonds (distance) P-C4' energy: -128.520 flat angles C4'-P-C4' energy: -151.209 flat angles P-C4'-P energy: -95.189 tors. eta vs tors. theta energy: -142.882 Dist. restrs. and SS energy: -157.093 (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: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1861.447400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.447400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.902986 (E_RNA) where: Base-Base interactions energy: -1080.472 where: short stacking energy: -486.229 Base-Backbone interact. energy: -1.737 local terms energy: -622.693986 where: bonds (distance) C4'-P energy: -127.116 bonds (distance) P-C4' energy: -144.713 flat angles C4'-P-C4' energy: -147.999 flat angles P-C4'-P energy: -94.599 tors. eta vs tors. theta energy: -108.267 Dist. restrs. and SS energy: -156.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1681.986038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.986038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.686085 (E_RNA) where: Base-Base interactions energy: -915.329 where: short stacking energy: -452.265 Base-Backbone interact. energy: -1.686 local terms energy: -577.671201 where: bonds (distance) C4'-P energy: -129.174 bonds (distance) P-C4' energy: -134.873 flat angles C4'-P-C4' energy: -137.139 flat angles P-C4'-P energy: -79.741 tors. eta vs tors. theta energy: -96.745 Dist. restrs. and SS energy: -187.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1560.976761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.976761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.762052 (E_RNA) where: Base-Base interactions energy: -838.257 where: short stacking energy: -404.330 Base-Backbone interact. energy: 3.430 local terms energy: -560.934611 where: bonds (distance) C4'-P energy: -119.499 bonds (distance) P-C4' energy: -128.564 flat angles C4'-P-C4' energy: -142.406 flat angles P-C4'-P energy: -86.002 tors. eta vs tors. theta energy: -84.464 Dist. restrs. and SS energy: -165.215 (S_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: 12 Temperature: 1.150000 Total energy: -1405.874185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.874185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.682629 (E_RNA) where: Base-Base interactions energy: -732.024 where: short stacking energy: -365.744 Base-Backbone interact. energy: 0.920 local terms energy: -506.578538 where: bonds (distance) C4'-P energy: -117.545 bonds (distance) P-C4' energy: -118.018 flat angles C4'-P-C4' energy: -126.697 flat angles P-C4'-P energy: -81.137 tors. eta vs tors. theta energy: -63.181 Dist. restrs. and SS energy: -168.192 (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: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1443.440098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.440098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.424516 (E_RNA) where: Base-Base interactions energy: -745.253 where: short stacking energy: -363.892 Base-Backbone interact. energy: -3.160 local terms energy: -541.011674 where: bonds (distance) C4'-P energy: -132.404 bonds (distance) P-C4' energy: -134.076 flat angles C4'-P-C4' energy: -118.781 flat angles P-C4'-P energy: -83.955 tors. eta vs tors. theta energy: -71.795 Dist. restrs. and SS energy: -154.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1287.682616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.682616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.722182 (E_RNA) where: Base-Base interactions energy: -650.404 where: short stacking energy: -323.697 Base-Backbone interact. energy: 1.890 local terms energy: -446.208310 where: bonds (distance) C4'-P energy: -115.028 bonds (distance) P-C4' energy: -113.992 flat angles C4'-P-C4' energy: -125.896 flat angles P-C4'-P energy: -54.173 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: -192.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1231.144494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.144494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.725740 (E_RNA) where: Base-Base interactions energy: -624.571 where: short stacking energy: -304.219 Base-Backbone interact. energy: 2.473 local terms energy: -447.628215 where: bonds (distance) C4'-P energy: -122.508 bonds (distance) P-C4' energy: -121.613 flat angles C4'-P-C4' energy: -106.819 flat angles P-C4'-P energy: -61.441 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: -161.419 (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: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1046.420053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.420053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.304302 (E_RNA) where: Base-Base interactions energy: -486.628 where: short stacking energy: -228.217 Base-Backbone interact. energy: 2.179 local terms energy: -393.855488 where: bonds (distance) C4'-P energy: -124.770 bonds (distance) P-C4' energy: -108.336 flat angles C4'-P-C4' energy: -91.080 flat angles P-C4'-P energy: -69.803 tors. eta vs tors. theta energy: 0.134 Dist. restrs. and SS energy: -168.116 (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: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -2085.743797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.743797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.109886 (E_RNA) where: Base-Base interactions energy: -1228.899 where: short stacking energy: -563.663 Base-Backbone interact. energy: -1.527 local terms energy: -699.683562 where: bonds (distance) C4'-P energy: -147.376 bonds (distance) P-C4' energy: -155.321 flat angles C4'-P-C4' energy: -145.480 flat angles P-C4'-P energy: -95.810 tors. eta vs tors. theta energy: -155.697 Dist. restrs. and SS energy: -155.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1943.330736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.330736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.399942 (E_RNA) where: Base-Base interactions energy: -1118.833 where: short stacking energy: -555.203 Base-Backbone interact. energy: -1.211 local terms energy: -664.356147 where: bonds (distance) C4'-P energy: -142.942 bonds (distance) P-C4' energy: -134.778 flat angles C4'-P-C4' energy: -148.940 flat angles P-C4'-P energy: -93.226 tors. eta vs tors. theta energy: -144.470 Dist. restrs. and SS energy: -158.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1795.854517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.854517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.337807 (E_RNA) where: Base-Base interactions energy: -976.498 where: short stacking energy: -491.734 Base-Backbone interact. energy: -3.430 local terms energy: -649.410250 where: bonds (distance) C4'-P energy: -150.856 bonds (distance) P-C4' energy: -131.590 flat angles C4'-P-C4' energy: -146.231 flat angles P-C4'-P energy: -100.535 tors. eta vs tors. theta energy: -120.199 Dist. restrs. and SS energy: -166.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1751.922277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.922277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.747824 (E_RNA) where: Base-Base interactions energy: -952.225 where: short stacking energy: -470.560 Base-Backbone interact. energy: -1.111 local terms energy: -607.412087 where: bonds (distance) C4'-P energy: -132.365 bonds (distance) P-C4' energy: -134.674 flat angles C4'-P-C4' energy: -143.090 flat angles P-C4'-P energy: -89.548 tors. eta vs tors. theta energy: -107.735 Dist. restrs. and SS energy: -191.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1532.049641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.049641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.132126 (E_RNA) where: Base-Base interactions energy: -833.771 where: short stacking energy: -404.958 Base-Backbone interact. energy: -3.996 local terms energy: -537.365488 where: bonds (distance) C4'-P energy: -117.921 bonds (distance) P-C4' energy: -113.004 flat angles C4'-P-C4' energy: -129.454 flat angles P-C4'-P energy: -93.915 tors. eta vs tors. theta energy: -83.072 Dist. restrs. and SS energy: -156.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1548.353617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.353617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.912587 (E_RNA) where: Base-Base interactions energy: -861.886 where: short stacking energy: -405.345 Base-Backbone interact. energy: -0.099 local terms energy: -526.927505 where: bonds (distance) C4'-P energy: -113.466 bonds (distance) P-C4' energy: -128.673 flat angles C4'-P-C4' energy: -133.519 flat angles P-C4'-P energy: -74.017 tors. eta vs tors. theta energy: -77.252 Dist. restrs. and SS energy: -159.441 (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: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1396.244723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.244723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.269824 (E_RNA) where: Base-Base interactions energy: -700.234 where: short stacking energy: -323.707 Base-Backbone interact. energy: -1.223 local terms energy: -538.813183 where: bonds (distance) C4'-P energy: -120.134 bonds (distance) P-C4' energy: -126.382 flat angles C4'-P-C4' energy: -134.956 flat angles P-C4'-P energy: -92.386 tors. eta vs tors. theta energy: -64.956 Dist. restrs. and SS energy: -155.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1355.534563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.534563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.974275 (E_RNA) where: Base-Base interactions energy: -674.501 where: short stacking energy: -326.079 Base-Backbone interact. energy: -3.018 local terms energy: -496.455063 where: bonds (distance) C4'-P energy: -107.853 bonds (distance) P-C4' energy: -137.874 flat angles C4'-P-C4' energy: -124.725 flat angles P-C4'-P energy: -66.890 tors. eta vs tors. theta energy: -59.113 Dist. restrs. and SS energy: -181.560 (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: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1190.264015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.264015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.939277 (E_RNA) where: Base-Base interactions energy: -572.875 where: short stacking energy: -273.936 Base-Backbone interact. energy: 3.278 local terms energy: -452.342160 where: bonds (distance) C4'-P energy: -138.677 bonds (distance) P-C4' energy: -121.564 flat angles C4'-P-C4' energy: -109.225 flat angles P-C4'-P energy: -60.388 tors. eta vs tors. theta energy: -22.490 Dist. restrs. and SS energy: -168.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -1049.760197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.760197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.562574 (E_RNA) where: Base-Base interactions energy: -509.424 where: short stacking energy: -229.716 Base-Backbone interact. energy: -0.653 local terms energy: -372.485618 where: bonds (distance) C4'-P energy: -107.984 bonds (distance) P-C4' energy: -132.824 flat angles C4'-P-C4' energy: -71.275 flat angles P-C4'-P energy: -67.874 tors. eta vs tors. theta energy: 7.471 Dist. restrs. and SS energy: -167.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -2119.790757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.790757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.128220 (E_RNA) where: Base-Base interactions energy: -1243.079 where: short stacking energy: -588.227 Base-Backbone interact. energy: -1.372 local terms energy: -720.676851 where: bonds (distance) C4'-P energy: -133.149 bonds (distance) P-C4' energy: -147.557 flat angles C4'-P-C4' energy: -174.525 flat angles P-C4'-P energy: -106.412 tors. eta vs tors. theta energy: -159.034 Dist. restrs. and SS energy: -154.663 (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: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1942.398503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.398503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.843823 (E_RNA) where: Base-Base interactions energy: -1115.787 where: short stacking energy: -546.428 Base-Backbone interact. energy: -1.635 local terms energy: -671.421846 where: bonds (distance) C4'-P energy: -142.347 bonds (distance) P-C4' energy: -152.751 flat angles C4'-P-C4' energy: -142.867 flat angles P-C4'-P energy: -97.774 tors. eta vs tors. theta energy: -135.683 Dist. restrs. and SS energy: -153.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1773.778920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.778920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.065988 (E_RNA) where: Base-Base interactions energy: -966.791 where: short stacking energy: -486.309 Base-Backbone interact. energy: -1.271 local terms energy: -641.003574 where: bonds (distance) C4'-P energy: -127.729 bonds (distance) P-C4' energy: -152.119 flat angles C4'-P-C4' energy: -146.437 flat angles P-C4'-P energy: -102.306 tors. eta vs tors. theta energy: -112.412 Dist. restrs. and SS energy: -164.713 (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: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1726.557920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.557920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.176507 (E_RNA) where: Base-Base interactions energy: -913.203 where: short stacking energy: -468.038 Base-Backbone interact. energy: -0.440 local terms energy: -612.533605 where: bonds (distance) C4'-P energy: -134.840 bonds (distance) P-C4' energy: -141.738 flat angles C4'-P-C4' energy: -141.617 flat angles P-C4'-P energy: -88.992 tors. eta vs tors. theta energy: -105.347 Dist. restrs. and SS energy: -200.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1683.250133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.250133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.229730 (E_RNA) where: Base-Base interactions energy: -953.605 where: short stacking energy: -471.834 Base-Backbone interact. energy: 3.008 local terms energy: -574.632682 where: bonds (distance) C4'-P energy: -126.216 bonds (distance) P-C4' energy: -139.497 flat angles C4'-P-C4' energy: -143.176 flat angles P-C4'-P energy: -61.382 tors. eta vs tors. theta energy: -104.362 Dist. restrs. and SS energy: -158.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1464.560021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.560021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.399704 (E_RNA) where: Base-Base interactions energy: -785.959 where: short stacking energy: -343.421 Base-Backbone interact. energy: 0.829 local terms energy: -515.269328 where: bonds (distance) C4'-P energy: -117.490 bonds (distance) P-C4' energy: -124.054 flat angles C4'-P-C4' energy: -113.223 flat angles P-C4'-P energy: -94.104 tors. eta vs tors. theta energy: -66.398 Dist. restrs. and SS energy: -164.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1366.216185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.216185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.059214 (E_RNA) where: Base-Base interactions energy: -680.831 where: short stacking energy: -319.854 Base-Backbone interact. energy: 2.413 local terms energy: -497.640744 where: bonds (distance) C4'-P energy: -125.606 bonds (distance) P-C4' energy: -136.555 flat angles C4'-P-C4' energy: -124.065 flat angles P-C4'-P energy: -70.867 tors. eta vs tors. theta energy: -40.549 Dist. restrs. and SS energy: -190.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1320.167150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.167150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.328988 (E_RNA) where: Base-Base interactions energy: -670.931 where: short stacking energy: -317.429 Base-Backbone interact. energy: -1.339 local terms energy: -493.059256 where: bonds (distance) C4'-P energy: -120.334 bonds (distance) P-C4' energy: -119.777 flat angles C4'-P-C4' energy: -131.517 flat angles P-C4'-P energy: -61.585 tors. eta vs tors. theta energy: -59.846 Dist. restrs. and SS energy: -154.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1180.812455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.812455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.501889 (E_RNA) where: Base-Base interactions energy: -563.857 where: short stacking energy: -264.714 Base-Backbone interact. energy: 2.250 local terms energy: -457.895542 where: bonds (distance) C4'-P energy: -134.271 bonds (distance) P-C4' energy: -120.327 flat angles C4'-P-C4' energy: -122.070 flat angles P-C4'-P energy: -56.469 tors. eta vs tors. theta energy: -24.758 Dist. restrs. and SS energy: -161.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1073.452165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.452165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.280238 (E_RNA) where: Base-Base interactions energy: -525.686 where: short stacking energy: -244.281 Base-Backbone interact. energy: 0.809 local terms energy: -386.403524 where: bonds (distance) C4'-P energy: -113.020 bonds (distance) P-C4' energy: -128.654 flat angles C4'-P-C4' energy: -94.604 flat angles P-C4'-P energy: -44.742 tors. eta vs tors. theta energy: -5.384 Dist. restrs. and SS energy: -162.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -2109.453535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.453535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.949249 (E_RNA) where: Base-Base interactions energy: -1249.512 where: short stacking energy: -597.576 Base-Backbone interact. energy: 1.915 local terms energy: -706.351615 where: bonds (distance) C4'-P energy: -135.248 bonds (distance) P-C4' energy: -137.720 flat angles C4'-P-C4' energy: -166.079 flat angles P-C4'-P energy: -109.050 tors. eta vs tors. theta energy: -158.255 Dist. restrs. and SS energy: -155.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1954.299726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.299726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.364683 (E_RNA) where: Base-Base interactions energy: -1130.823 where: short stacking energy: -546.515 Base-Backbone interact. energy: -1.101 local terms energy: -661.440594 where: bonds (distance) C4'-P energy: -128.010 bonds (distance) P-C4' energy: -143.431 flat angles C4'-P-C4' energy: -150.014 flat angles P-C4'-P energy: -102.409 tors. eta vs tors. theta energy: -137.577 Dist. restrs. and SS energy: -160.935 (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: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1749.749958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.749958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.756899 (E_RNA) where: Base-Base interactions energy: -949.615 where: short stacking energy: -480.740 Base-Backbone interact. energy: 0.308 local terms energy: -635.450647 where: bonds (distance) C4'-P energy: -140.051 bonds (distance) P-C4' energy: -145.305 flat angles C4'-P-C4' energy: -138.442 flat angles P-C4'-P energy: -101.506 tors. eta vs tors. theta energy: -110.146 Dist. restrs. and SS energy: -164.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1848.786326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.786326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.870312 (E_RNA) where: Base-Base interactions energy: -1074.713 where: short stacking energy: -509.119 Base-Backbone interact. energy: 1.317 local terms energy: -613.475007 where: bonds (distance) C4'-P energy: -124.014 bonds (distance) P-C4' energy: -142.210 flat angles C4'-P-C4' energy: -143.529 flat angles P-C4'-P energy: -86.075 tors. eta vs tors. theta energy: -117.647 Dist. restrs. and SS energy: -161.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1637.408418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.408418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.162316 (E_RNA) where: Base-Base interactions energy: -902.111 where: short stacking energy: -432.004 Base-Backbone interact. energy: 1.966 local terms energy: -553.017354 where: bonds (distance) C4'-P energy: -120.667 bonds (distance) P-C4' energy: -126.986 flat angles C4'-P-C4' energy: -143.071 flat angles P-C4'-P energy: -80.405 tors. eta vs tors. theta energy: -81.889 Dist. restrs. and SS energy: -184.246 (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: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1514.260792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.260792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.450099 (E_RNA) where: Base-Base interactions energy: -805.897 where: short stacking energy: -413.066 Base-Backbone interact. energy: -1.759 local terms energy: -532.794287 where: bonds (distance) C4'-P energy: -129.614 bonds (distance) P-C4' energy: -121.314 flat angles C4'-P-C4' energy: -124.428 flat angles P-C4'-P energy: -63.221 tors. eta vs tors. theta energy: -94.218 Dist. restrs. and SS energy: -173.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1391.710541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.710541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.496118 (E_RNA) where: Base-Base interactions energy: -725.001 where: short stacking energy: -377.214 Base-Backbone interact. energy: 2.662 local terms energy: -494.156621 where: bonds (distance) C4'-P energy: -113.578 bonds (distance) P-C4' energy: -122.816 flat angles C4'-P-C4' energy: -117.992 flat angles P-C4'-P energy: -75.105 tors. eta vs tors. theta energy: -64.665 Dist. restrs. and SS energy: -175.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1355.125069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.125069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.488944 (E_RNA) where: Base-Base interactions energy: -669.761 where: short stacking energy: -316.013 Base-Backbone interact. energy: -4.957 local terms energy: -505.770156 where: bonds (distance) C4'-P energy: -133.890 bonds (distance) P-C4' energy: -123.604 flat angles C4'-P-C4' energy: -128.929 flat angles P-C4'-P energy: -76.783 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: -174.636 (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: 15 Temperature: 1.300000 Total energy: -1228.683864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.683864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.168580 (E_RNA) where: Base-Base interactions energy: -613.046 where: short stacking energy: -306.642 Base-Backbone interact. energy: 2.599 local terms energy: -446.722427 where: bonds (distance) C4'-P energy: -122.909 bonds (distance) P-C4' energy: -124.338 flat angles C4'-P-C4' energy: -109.552 flat angles P-C4'-P energy: -74.625 tors. eta vs tors. theta energy: -15.299 Dist. restrs. and SS energy: -171.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1112.158472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.158472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.654468 (E_RNA) where: Base-Base interactions energy: -566.183 where: short stacking energy: -265.449 Base-Backbone interact. energy: 1.400 local terms energy: -394.871868 where: bonds (distance) C4'-P energy: -96.510 bonds (distance) P-C4' energy: -115.289 flat angles C4'-P-C4' energy: -107.688 flat angles P-C4'-P energy: -59.015 tors. eta vs tors. theta energy: -16.370 Dist. restrs. and SS energy: -152.504 (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: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -2086.454233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.454233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.895660 (E_RNA) where: Base-Base interactions energy: -1219.562 where: short stacking energy: -586.069 Base-Backbone interact. energy: -1.314 local terms energy: -707.019852 where: bonds (distance) C4'-P energy: -153.567 bonds (distance) P-C4' energy: -149.410 flat angles C4'-P-C4' energy: -154.683 flat angles P-C4'-P energy: -97.133 tors. eta vs tors. theta energy: -152.226 Dist. restrs. and SS energy: -158.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1972.836063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.836063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.599630 (E_RNA) where: Base-Base interactions energy: -1162.175 where: short stacking energy: -578.728 Base-Backbone interact. energy: 3.517 local terms energy: -659.941074 where: bonds (distance) C4'-P energy: -123.153 bonds (distance) P-C4' energy: -143.794 flat angles C4'-P-C4' energy: -155.345 flat angles P-C4'-P energy: -100.573 tors. eta vs tors. theta energy: -137.075 Dist. restrs. and SS energy: -154.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1914.575812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.575812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.217833 (E_RNA) where: Base-Base interactions energy: -1103.602 where: short stacking energy: -527.600 Base-Backbone interact. energy: 0.243 local terms energy: -652.858685 where: bonds (distance) C4'-P energy: -118.941 bonds (distance) P-C4' energy: -157.934 flat angles C4'-P-C4' energy: -139.916 flat angles P-C4'-P energy: -101.752 tors. eta vs tors. theta energy: -134.316 Dist. restrs. and SS energy: -158.358 (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: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1704.318889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.318889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.770258 (E_RNA) where: Base-Base interactions energy: -939.735 where: short stacking energy: -448.024 Base-Backbone interact. energy: -0.586 local terms energy: -607.448965 where: bonds (distance) C4'-P energy: -139.618 bonds (distance) P-C4' energy: -133.435 flat angles C4'-P-C4' energy: -155.549 flat angles P-C4'-P energy: -85.307 tors. eta vs tors. theta energy: -93.540 Dist. restrs. and SS energy: -156.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1624.863686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.863686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.232564 (E_RNA) where: Base-Base interactions energy: -875.879 where: short stacking energy: -418.024 Base-Backbone interact. energy: -2.949 local terms energy: -558.403778 where: bonds (distance) C4'-P energy: -100.939 bonds (distance) P-C4' energy: -144.816 flat angles C4'-P-C4' energy: -130.089 flat angles P-C4'-P energy: -102.519 tors. eta vs tors. theta energy: -80.041 Dist. restrs. and SS energy: -187.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1570.157127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.157127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.393846 (E_RNA) where: Base-Base interactions energy: -881.705 where: short stacking energy: -391.590 Base-Backbone interact. energy: 0.762 local terms energy: -506.450468 where: bonds (distance) C4'-P energy: -130.616 bonds (distance) P-C4' energy: -117.655 flat angles C4'-P-C4' energy: -118.988 flat angles P-C4'-P energy: -77.625 tors. eta vs tors. theta energy: -61.567 Dist. restrs. and SS energy: -182.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1326.499827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.499827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.819272 (E_RNA) where: Base-Base interactions energy: -653.781 where: short stacking energy: -306.434 Base-Backbone interact. energy: -1.854 local terms energy: -501.184379 where: bonds (distance) C4'-P energy: -112.137 bonds (distance) P-C4' energy: -132.907 flat angles C4'-P-C4' energy: -132.277 flat angles P-C4'-P energy: -81.877 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: -169.681 (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: 16 Temperature: 1.250000 Total energy: -1259.499694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.499694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.447146 (E_RNA) where: Base-Base interactions energy: -635.546 where: short stacking energy: -300.965 Base-Backbone interact. energy: 1.260 local terms energy: -453.161174 where: bonds (distance) C4'-P energy: -118.270 bonds (distance) P-C4' energy: -117.856 flat angles C4'-P-C4' energy: -108.245 flat angles P-C4'-P energy: -65.101 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: -172.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1184.917611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.917611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.070365 (E_RNA) where: Base-Base interactions energy: -602.578 where: short stacking energy: -255.973 Base-Backbone interact. energy: -3.084 local terms energy: -421.408294 where: bonds (distance) C4'-P energy: -128.636 bonds (distance) P-C4' energy: -108.749 flat angles C4'-P-C4' energy: -108.590 flat angles P-C4'-P energy: -69.526 tors. eta vs tors. theta energy: -5.907 Dist. restrs. and SS energy: -157.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1149.128120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.128120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.288518 (E_RNA) where: Base-Base interactions energy: -530.961 where: short stacking energy: -241.097 Base-Backbone interact. energy: -0.983 local terms energy: -439.344753 where: bonds (distance) C4'-P energy: -126.328 bonds (distance) P-C4' energy: -119.842 flat angles C4'-P-C4' energy: -106.974 flat angles P-C4'-P energy: -79.458 tors. eta vs tors. theta energy: -6.743 Dist. restrs. and SS energy: -177.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -2171.443818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.443818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.381497 (E_RNA) where: Base-Base interactions energy: -1297.902 where: short stacking energy: -624.572 Base-Backbone interact. energy: -0.879 local terms energy: -706.600021 where: bonds (distance) C4'-P energy: -129.826 bonds (distance) P-C4' energy: -156.102 flat angles C4'-P-C4' energy: -149.728 flat angles P-C4'-P energy: -110.340 tors. eta vs tors. theta energy: -160.604 Dist. restrs. and SS energy: -166.062 (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: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1951.431687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.431687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.500331 (E_RNA) where: Base-Base interactions energy: -1139.478 where: short stacking energy: -554.405 Base-Backbone interact. energy: -2.365 local terms energy: -651.657294 where: bonds (distance) C4'-P energy: -135.734 bonds (distance) P-C4' energy: -145.572 flat angles C4'-P-C4' energy: -142.274 flat angles P-C4'-P energy: -94.158 tors. eta vs tors. theta energy: -133.919 Dist. restrs. and SS energy: -157.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1943.149771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.149771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.522349 (E_RNA) where: Base-Base interactions energy: -1106.263 where: short stacking energy: -542.737 Base-Backbone interact. energy: -0.686 local terms energy: -671.573262 where: bonds (distance) C4'-P energy: -147.983 bonds (distance) P-C4' energy: -139.670 flat angles C4'-P-C4' energy: -154.419 flat angles P-C4'-P energy: -95.663 tors. eta vs tors. theta energy: -133.838 Dist. restrs. and SS energy: -164.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1643.768357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.768357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.027806 (E_RNA) where: Base-Base interactions energy: -905.504 where: short stacking energy: -426.600 Base-Backbone interact. energy: -2.834 local terms energy: -573.689946 where: bonds (distance) C4'-P energy: -132.959 bonds (distance) P-C4' energy: -121.193 flat angles C4'-P-C4' energy: -138.357 flat angles P-C4'-P energy: -89.183 tors. eta vs tors. theta energy: -91.999 Dist. restrs. and SS energy: -161.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1668.397810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.397810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.324905 (E_RNA) where: Base-Base interactions energy: -899.282 where: short stacking energy: -444.121 Base-Backbone interact. energy: -4.155 local terms energy: -576.888031 where: bonds (distance) C4'-P energy: -120.327 bonds (distance) P-C4' energy: -138.788 flat angles C4'-P-C4' energy: -136.487 flat angles P-C4'-P energy: -89.820 tors. eta vs tors. theta energy: -91.467 Dist. restrs. and SS energy: -188.073 (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: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1499.871170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.871170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.413741 (E_RNA) where: Base-Base interactions energy: -798.677 where: short stacking energy: -342.685 Base-Backbone interact. energy: 2.049 local terms energy: -519.785069 where: bonds (distance) C4'-P energy: -121.781 bonds (distance) P-C4' energy: -118.474 flat angles C4'-P-C4' energy: -124.245 flat angles P-C4'-P energy: -82.860 tors. eta vs tors. theta energy: -72.426 Dist. restrs. and SS energy: -183.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1425.058271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.058271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.424332 (E_RNA) where: Base-Base interactions energy: -781.778 where: short stacking energy: -364.376 Base-Backbone interact. energy: 3.448 local terms energy: -449.094504 where: bonds (distance) C4'-P energy: -95.648 bonds (distance) P-C4' energy: -123.165 flat angles C4'-P-C4' energy: -111.306 flat angles P-C4'-P energy: -65.575 tors. eta vs tors. theta energy: -53.401 Dist. restrs. and SS energy: -197.634 (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: 17 Temperature: 1.250000 Total energy: -1253.381294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.381294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.594872 (E_RNA) where: Base-Base interactions energy: -593.480 where: short stacking energy: -282.298 Base-Backbone interact. energy: -3.877 local terms energy: -474.238141 where: bonds (distance) C4'-P energy: -103.977 bonds (distance) P-C4' energy: -126.728 flat angles C4'-P-C4' energy: -115.191 flat angles P-C4'-P energy: -69.924 tors. eta vs tors. theta energy: -58.419 Dist. restrs. and SS energy: -181.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1195.801031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.801031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.025523 (E_RNA) where: Base-Base interactions energy: -630.738 where: short stacking energy: -299.425 Base-Backbone interact. energy: -2.065 local terms energy: -391.222264 where: bonds (distance) C4'-P energy: -101.730 bonds (distance) P-C4' energy: -104.391 flat angles C4'-P-C4' energy: -85.671 flat angles P-C4'-P energy: -70.184 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: -171.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1146.466931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.466931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.282244 (E_RNA) where: Base-Base interactions energy: -562.226 where: short stacking energy: -244.648 Base-Backbone interact. energy: -1.329 local terms energy: -416.727881 where: bonds (distance) C4'-P energy: -111.028 bonds (distance) P-C4' energy: -98.446 flat angles C4'-P-C4' energy: -115.386 flat angles P-C4'-P energy: -73.061 tors. eta vs tors. theta energy: -18.807 Dist. restrs. and SS energy: -166.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -2130.369901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.369901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.713174 (E_RNA) where: Base-Base interactions energy: -1266.275 where: short stacking energy: -604.046 Base-Backbone interact. energy: 1.373 local terms energy: -701.810774 where: bonds (distance) C4'-P energy: -135.561 bonds (distance) P-C4' energy: -150.833 flat angles C4'-P-C4' energy: -153.240 flat angles P-C4'-P energy: -104.907 tors. eta vs tors. theta energy: -157.270 Dist. restrs. and SS energy: -163.657 (S_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: 18 Temperature: 0.950000 Total energy: -1962.291147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.291147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.496108 (E_RNA) where: Base-Base interactions energy: -1133.857 where: short stacking energy: -545.436 Base-Backbone interact. energy: -2.091 local terms energy: -671.547711 where: bonds (distance) C4'-P energy: -146.577 bonds (distance) P-C4' energy: -149.355 flat angles C4'-P-C4' energy: -139.258 flat angles P-C4'-P energy: -97.974 tors. eta vs tors. theta energy: -138.384 Dist. restrs. and SS energy: -154.795 (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: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1970.571420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.571420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.362252 (E_RNA) where: Base-Base interactions energy: -1134.172 where: short stacking energy: -544.719 Base-Backbone interact. energy: -1.464 local terms energy: -672.726528 where: bonds (distance) C4'-P energy: -143.840 bonds (distance) P-C4' energy: -129.635 flat angles C4'-P-C4' energy: -154.014 flat angles P-C4'-P energy: -106.206 tors. eta vs tors. theta energy: -139.032 Dist. restrs. and SS energy: -162.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1659.590859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.590859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.969777 (E_RNA) where: Base-Base interactions energy: -886.004 where: short stacking energy: -431.941 Base-Backbone interact. energy: -0.827 local terms energy: -607.139381 where: bonds (distance) C4'-P energy: -122.735 bonds (distance) P-C4' energy: -152.315 flat angles C4'-P-C4' energy: -146.888 flat angles P-C4'-P energy: -90.961 tors. eta vs tors. theta energy: -94.240 Dist. restrs. and SS energy: -165.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1655.052073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.052073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.699550 (E_RNA) where: Base-Base interactions energy: -873.056 where: short stacking energy: -441.349 Base-Backbone interact. energy: -0.017 local terms energy: -603.626905 where: bonds (distance) C4'-P energy: -129.651 bonds (distance) P-C4' energy: -146.991 flat angles C4'-P-C4' energy: -133.362 flat angles P-C4'-P energy: -83.886 tors. eta vs tors. theta energy: -109.737 Dist. restrs. and SS energy: -178.353 (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: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1578.721736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.721736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.567263 (E_RNA) where: Base-Base interactions energy: -874.634 where: short stacking energy: -405.146 Base-Backbone interact. energy: 9.704 local terms energy: -520.637071 where: bonds (distance) C4'-P energy: -118.908 bonds (distance) P-C4' energy: -147.905 flat angles C4'-P-C4' energy: -123.663 flat angles P-C4'-P energy: -66.531 tors. eta vs tors. theta energy: -63.630 Dist. restrs. and SS energy: -193.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1420.694851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.694851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.157619 (E_RNA) where: Base-Base interactions energy: -745.939 where: short stacking energy: -355.970 Base-Backbone interact. energy: -2.102 local terms energy: -485.116692 where: bonds (distance) C4'-P energy: -99.105 bonds (distance) P-C4' energy: -142.283 flat angles C4'-P-C4' energy: -114.633 flat angles P-C4'-P energy: -72.647 tors. eta vs tors. theta energy: -56.449 Dist. restrs. and SS energy: -187.537 (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: 18 Temperature: 1.250000 Total energy: -1290.066175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.066175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.684569 (E_RNA) where: Base-Base interactions energy: -661.394 where: short stacking energy: -307.471 Base-Backbone interact. energy: 4.197 local terms energy: -452.487942 where: bonds (distance) C4'-P energy: -113.483 bonds (distance) P-C4' energy: -126.510 flat angles C4'-P-C4' energy: -104.261 flat angles P-C4'-P energy: -73.273 tors. eta vs tors. theta energy: -34.961 Dist. restrs. and SS energy: -180.382 (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: 18 Temperature: 1.300000 Total energy: -1271.928474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.928474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.818110 (E_RNA) where: Base-Base interactions energy: -654.270 where: short stacking energy: -332.784 Base-Backbone interact. energy: 0.036 local terms energy: -430.585007 where: bonds (distance) C4'-P energy: -124.686 bonds (distance) P-C4' energy: -104.640 flat angles C4'-P-C4' energy: -115.362 flat angles P-C4'-P energy: -57.332 tors. eta vs tors. theta energy: -28.565 Dist. restrs. and SS energy: -187.110 (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: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1198.377750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.377750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.537928 (E_RNA) where: Base-Base interactions energy: -672.017 where: short stacking energy: -302.194 Base-Backbone interact. energy: 6.479 local terms energy: -379.999633 where: bonds (distance) C4'-P energy: -93.427 bonds (distance) P-C4' energy: -121.183 flat angles C4'-P-C4' energy: -85.066 flat angles P-C4'-P energy: -60.094 tors. eta vs tors. theta energy: -20.230 Dist. restrs. and SS energy: -152.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -2116.814040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.814040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.528456 (E_RNA) where: Base-Base interactions energy: -1229.826 where: short stacking energy: -575.621 Base-Backbone interact. energy: -6.899 local terms energy: -716.803748 where: bonds (distance) C4'-P energy: -151.217 bonds (distance) P-C4' energy: -142.956 flat angles C4'-P-C4' energy: -169.828 flat angles P-C4'-P energy: -111.474 tors. eta vs tors. theta energy: -141.329 Dist. restrs. and SS energy: -163.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -2084.465767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.465767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.172509 (E_RNA) where: Base-Base interactions energy: -1246.797 where: short stacking energy: -606.957 Base-Backbone interact. energy: -0.216 local terms energy: -685.159154 where: bonds (distance) C4'-P energy: -137.007 bonds (distance) P-C4' energy: -136.543 flat angles C4'-P-C4' energy: -144.818 flat angles P-C4'-P energy: -98.641 tors. eta vs tors. theta energy: -168.150 Dist. restrs. and SS energy: -152.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1925.965635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.965635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.439015 (E_RNA) where: Base-Base interactions energy: -1115.495 where: short stacking energy: -515.022 Base-Backbone interact. energy: -2.568 local terms energy: -648.376477 where: bonds (distance) C4'-P energy: -135.888 bonds (distance) P-C4' energy: -142.275 flat angles C4'-P-C4' energy: -146.436 flat angles P-C4'-P energy: -78.885 tors. eta vs tors. theta energy: -144.893 Dist. restrs. and SS energy: -159.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1729.984437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.984437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.206576 (E_RNA) where: Base-Base interactions energy: -914.925 where: short stacking energy: -475.645 Base-Backbone interact. energy: -2.759 local terms energy: -614.523037 where: bonds (distance) C4'-P energy: -129.574 bonds (distance) P-C4' energy: -126.773 flat angles C4'-P-C4' energy: -146.009 flat angles P-C4'-P energy: -93.842 tors. eta vs tors. theta energy: -118.326 Dist. restrs. and SS energy: -197.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1688.339483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.339483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.350945 (E_RNA) where: Base-Base interactions energy: -937.586 where: short stacking energy: -431.537 Base-Backbone interact. energy: 2.085 local terms energy: -594.849803 where: bonds (distance) C4'-P energy: -129.184 bonds (distance) P-C4' energy: -142.919 flat angles C4'-P-C4' energy: -133.595 flat angles P-C4'-P energy: -94.620 tors. eta vs tors. theta energy: -94.532 Dist. restrs. and SS energy: -157.989 (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: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1547.211877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.211877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.957633 (E_RNA) where: Base-Base interactions energy: -817.575 where: short stacking energy: -371.634 Base-Backbone interact. energy: -1.525 local terms energy: -537.857786 where: bonds (distance) C4'-P energy: -125.740 bonds (distance) P-C4' energy: -125.564 flat angles C4'-P-C4' energy: -132.952 flat angles P-C4'-P energy: -85.347 tors. eta vs tors. theta energy: -68.255 Dist. restrs. and SS energy: -190.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1360.511712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.511712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.764034 (E_RNA) where: Base-Base interactions energy: -708.908 where: short stacking energy: -325.813 Base-Backbone interact. energy: 7.020 local terms energy: -486.875526 where: bonds (distance) C4'-P energy: -127.031 bonds (distance) P-C4' energy: -132.790 flat angles C4'-P-C4' energy: -110.692 flat angles P-C4'-P energy: -75.497 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: -171.748 (S_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: 19 Temperature: 1.250000 Total energy: -1336.566762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.566762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.289739 (E_RNA) where: Base-Base interactions energy: -686.436 where: short stacking energy: -322.739 Base-Backbone interact. energy: 6.832 local terms energy: -477.685417 where: bonds (distance) C4'-P energy: -107.878 bonds (distance) P-C4' energy: -121.877 flat angles C4'-P-C4' energy: -116.585 flat angles P-C4'-P energy: -69.765 tors. eta vs tors. theta energy: -61.580 Dist. restrs. and SS energy: -179.277 (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: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1209.788599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.788599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.544797 (E_RNA) where: Base-Base interactions energy: -603.407 where: short stacking energy: -282.232 Base-Backbone interact. energy: 1.376 local terms energy: -440.514213 where: bonds (distance) C4'-P energy: -109.861 bonds (distance) P-C4' energy: -125.022 flat angles C4'-P-C4' energy: -112.311 flat angles P-C4'-P energy: -52.588 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: -167.244 (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: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1129.075110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.075110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.827708 (E_RNA) where: Base-Base interactions energy: -566.268 where: short stacking energy: -253.741 Base-Backbone interact. energy: 7.715 local terms energy: -405.274243 where: bonds (distance) C4'-P energy: -109.600 bonds (distance) P-C4' energy: -120.595 flat angles C4'-P-C4' energy: -97.130 flat angles P-C4'-P energy: -52.999 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: -165.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -2105.497754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.497754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.071247 (E_RNA) where: Base-Base interactions energy: -1217.726 where: short stacking energy: -585.691 Base-Backbone interact. energy: -3.619 local terms energy: -713.725326 where: bonds (distance) C4'-P energy: -138.597 bonds (distance) P-C4' energy: -158.694 flat angles C4'-P-C4' energy: -161.183 flat angles P-C4'-P energy: -110.412 tors. eta vs tors. theta energy: -144.839 Dist. restrs. and SS energy: -170.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -2137.338510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.338510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.544685 (E_RNA) where: Base-Base interactions energy: -1267.686 where: short stacking energy: -593.022 Base-Backbone interact. energy: -1.460 local terms energy: -714.399308 where: bonds (distance) C4'-P energy: -147.370 bonds (distance) P-C4' energy: -152.636 flat angles C4'-P-C4' energy: -143.631 flat angles P-C4'-P energy: -99.652 tors. eta vs tors. theta energy: -171.111 Dist. restrs. and SS energy: -153.794 (S_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: 20 Temperature: 1.000000 Total energy: -1867.586099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.586099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.589391 (E_RNA) where: Base-Base interactions energy: -1069.516 where: short stacking energy: -506.655 Base-Backbone interact. energy: -0.988 local terms energy: -647.084831 where: bonds (distance) C4'-P energy: -120.057 bonds (distance) P-C4' energy: -141.368 flat angles C4'-P-C4' energy: -143.845 flat angles P-C4'-P energy: -107.970 tors. eta vs tors. theta energy: -133.845 Dist. restrs. and SS energy: -149.997 (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: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1738.681986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.681986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.846401 (E_RNA) where: Base-Base interactions energy: -931.273 where: short stacking energy: -466.866 Base-Backbone interact. energy: -4.752 local terms energy: -621.821421 where: bonds (distance) C4'-P energy: -132.761 bonds (distance) P-C4' energy: -141.856 flat angles C4'-P-C4' energy: -132.986 flat angles P-C4'-P energy: -92.401 tors. eta vs tors. theta energy: -121.818 Dist. restrs. and SS energy: -180.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1691.527416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.527416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.669093 (E_RNA) where: Base-Base interactions energy: -956.518 where: short stacking energy: -493.259 Base-Backbone interact. energy: -2.506 local terms energy: -569.644975 where: bonds (distance) C4'-P energy: -107.094 bonds (distance) P-C4' energy: -126.658 flat angles C4'-P-C4' energy: -134.846 flat angles P-C4'-P energy: -87.586 tors. eta vs tors. theta energy: -113.461 Dist. restrs. and SS energy: -162.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1533.295546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.295546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.013779 (E_RNA) where: Base-Base interactions energy: -818.562 where: short stacking energy: -360.314 Base-Backbone interact. energy: -3.435 local terms energy: -517.016816 where: bonds (distance) C4'-P energy: -113.602 bonds (distance) P-C4' energy: -143.565 flat angles C4'-P-C4' energy: -125.475 flat angles P-C4'-P energy: -84.882 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: -194.282 (S_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: 20 Temperature: 1.200000 Total energy: -1480.753028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.753028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.922252 (E_RNA) where: Base-Base interactions energy: -765.602 where: short stacking energy: -369.973 Base-Backbone interact. energy: -1.396 local terms energy: -532.924515 where: bonds (distance) C4'-P energy: -109.677 bonds (distance) P-C4' energy: -141.237 flat angles C4'-P-C4' energy: -121.509 flat angles P-C4'-P energy: -85.717 tors. eta vs tors. theta energy: -74.785 Dist. restrs. and SS energy: -180.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1335.060741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.060741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.363329 (E_RNA) where: Base-Base interactions energy: -671.244 where: short stacking energy: -312.203 Base-Backbone interact. energy: -1.351 local terms energy: -481.768858 where: bonds (distance) C4'-P energy: -124.691 bonds (distance) P-C4' energy: -125.792 flat angles C4'-P-C4' energy: -117.748 flat angles P-C4'-P energy: -69.928 tors. eta vs tors. theta energy: -43.610 Dist. restrs. and SS energy: -180.697 (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: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1233.595996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.595996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.242930 (E_RNA) where: Base-Base interactions energy: -623.118 where: short stacking energy: -264.004 Base-Backbone interact. energy: 0.822 local terms energy: -441.947179 where: bonds (distance) C4'-P energy: -117.544 bonds (distance) P-C4' energy: -122.159 flat angles C4'-P-C4' energy: -104.785 flat angles P-C4'-P energy: -70.331 tors. eta vs tors. theta energy: -27.127 Dist. restrs. and SS energy: -169.353 (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: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1098.357448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.357448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.167588 (E_RNA) where: Base-Base interactions energy: -474.951 where: short stacking energy: -239.837 Base-Backbone interact. energy: 8.471 local terms energy: -441.687150 where: bonds (distance) C4'-P energy: -128.059 bonds (distance) P-C4' energy: -128.382 flat angles C4'-P-C4' energy: -112.516 flat angles P-C4'-P energy: -48.102 tors. eta vs tors. theta energy: -24.629 Dist. restrs. and SS energy: -190.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -2125.858885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.858885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.579565 (E_RNA) where: Base-Base interactions energy: -1247.303 where: short stacking energy: -609.377 Base-Backbone interact. energy: -2.293 local terms energy: -701.983016 where: bonds (distance) C4'-P energy: -142.747 bonds (distance) P-C4' energy: -147.881 flat angles C4'-P-C4' energy: -145.758 flat angles P-C4'-P energy: -99.524 tors. eta vs tors. theta energy: -166.073 Dist. restrs. and SS energy: -174.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -2166.980210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.980210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.285286 (E_RNA) where: Base-Base interactions energy: -1301.817 where: short stacking energy: -629.210 Base-Backbone interact. energy: -1.395 local terms energy: -694.072920 where: bonds (distance) C4'-P energy: -143.154 bonds (distance) P-C4' energy: -125.759 flat angles C4'-P-C4' energy: -149.568 flat angles P-C4'-P energy: -101.118 tors. eta vs tors. theta energy: -174.474 Dist. restrs. and SS energy: -169.695 (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: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1908.371018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.371018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.382808 (E_RNA) where: Base-Base interactions energy: -1100.220 where: short stacking energy: -535.807 Base-Backbone interact. energy: -1.434 local terms energy: -642.728902 where: bonds (distance) C4'-P energy: -121.315 bonds (distance) P-C4' energy: -145.579 flat angles C4'-P-C4' energy: -161.735 flat angles P-C4'-P energy: -74.788 tors. eta vs tors. theta energy: -139.313 Dist. restrs. and SS energy: -163.988 (S_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: 21 Temperature: 1.050000 Total energy: -1761.695208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.695208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.923433 (E_RNA) where: Base-Base interactions energy: -923.973 where: short stacking energy: -475.653 Base-Backbone interact. energy: -3.155 local terms energy: -642.795201 where: bonds (distance) C4'-P energy: -153.074 bonds (distance) P-C4' energy: -147.329 flat angles C4'-P-C4' energy: -160.041 flat angles P-C4'-P energy: -70.305 tors. eta vs tors. theta energy: -112.047 Dist. restrs. and SS energy: -191.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1675.605422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.605422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.910942 (E_RNA) where: Base-Base interactions energy: -926.472 where: short stacking energy: -488.631 Base-Backbone interact. energy: -1.028 local terms energy: -575.410983 where: bonds (distance) C4'-P energy: -107.260 bonds (distance) P-C4' energy: -124.129 flat angles C4'-P-C4' energy: -133.781 flat angles P-C4'-P energy: -87.309 tors. eta vs tors. theta energy: -122.932 Dist. restrs. and SS energy: -172.694 (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: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1618.144687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.144687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.471879 (E_RNA) where: Base-Base interactions energy: -902.196 where: short stacking energy: -412.345 Base-Backbone interact. energy: -3.938 local terms energy: -527.337954 where: bonds (distance) C4'-P energy: -126.275 bonds (distance) P-C4' energy: -105.009 flat angles C4'-P-C4' energy: -136.983 flat angles P-C4'-P energy: -78.303 tors. eta vs tors. theta energy: -80.768 Dist. restrs. and SS energy: -184.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1471.231140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.231140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.423613 (E_RNA) where: Base-Base interactions energy: -753.659 where: short stacking energy: -355.770 Base-Backbone interact. energy: 1.375 local terms energy: -541.140072 where: bonds (distance) C4'-P energy: -131.166 bonds (distance) P-C4' energy: -128.178 flat angles C4'-P-C4' energy: -116.549 flat angles P-C4'-P energy: -86.900 tors. eta vs tors. theta energy: -78.346 Dist. restrs. and SS energy: -177.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1358.392616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.392616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.083967 (E_RNA) where: Base-Base interactions energy: -732.913 where: short stacking energy: -343.973 Base-Backbone interact. energy: -0.423 local terms energy: -442.748058 where: bonds (distance) C4'-P energy: -112.123 bonds (distance) P-C4' energy: -114.522 flat angles C4'-P-C4' energy: -109.637 flat angles P-C4'-P energy: -65.785 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: -182.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1229.821237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.821237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.566100 (E_RNA) where: Base-Base interactions energy: -599.112 where: short stacking energy: -275.137 Base-Backbone interact. energy: 0.161 local terms energy: -439.614979 where: bonds (distance) C4'-P energy: -106.018 bonds (distance) P-C4' energy: -107.285 flat angles C4'-P-C4' energy: -118.980 flat angles P-C4'-P energy: -69.338 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: -191.255 (S_DIST_RNA) chem. 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: -1114.337464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.337464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.983286 (E_RNA) where: Base-Base interactions energy: -552.804 where: short stacking energy: -258.670 Base-Backbone interact. energy: 2.226 local terms energy: -375.405401 where: bonds (distance) C4'-P energy: -92.989 bonds (distance) P-C4' energy: -122.967 flat angles C4'-P-C4' energy: -81.302 flat angles P-C4'-P energy: -68.569 tors. eta vs tors. theta energy: -9.579 Dist. restrs. and SS energy: -188.354 (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: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -2268.283838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.283838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.307533 (E_RNA) where: Base-Base interactions energy: -1351.563 where: short stacking energy: -658.199 Base-Backbone interact. energy: -2.513 local terms energy: -744.231412 where: bonds (distance) C4'-P energy: -140.604 bonds (distance) P-C4' energy: -138.898 flat angles C4'-P-C4' energy: -161.624 flat angles P-C4'-P energy: -123.252 tors. eta vs tors. theta energy: -179.854 Dist. restrs. and SS energy: -169.976 (S_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: 22 Temperature: 0.950000 Total energy: -2068.429305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.429305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.442441 (E_RNA) where: Base-Base interactions energy: -1224.186 where: short stacking energy: -565.734 Base-Backbone interact. energy: -1.988 local terms energy: -679.268384 where: bonds (distance) C4'-P energy: -146.730 bonds (distance) P-C4' energy: -134.086 flat angles C4'-P-C4' energy: -142.681 flat angles P-C4'-P energy: -98.980 tors. eta vs tors. theta energy: -156.791 Dist. restrs. and SS energy: -162.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1986.836834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.836834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.563962 (E_RNA) where: Base-Base interactions energy: -1165.620 where: short stacking energy: -556.799 Base-Backbone interact. energy: -2.111 local terms energy: -659.832542 where: bonds (distance) C4'-P energy: -129.043 bonds (distance) P-C4' energy: -132.655 flat angles C4'-P-C4' energy: -153.764 flat angles P-C4'-P energy: -98.047 tors. eta vs tors. theta energy: -146.325 Dist. restrs. and SS energy: -159.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1779.409674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.409674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.169682 (E_RNA) where: Base-Base interactions energy: -951.072 where: short stacking energy: -460.300 Base-Backbone interact. energy: -1.824 local terms energy: -628.273648 where: bonds (distance) C4'-P energy: -140.502 bonds (distance) P-C4' energy: -147.696 flat angles C4'-P-C4' energy: -147.216 flat angles P-C4'-P energy: -84.604 tors. eta vs tors. theta energy: -108.255 Dist. restrs. and SS energy: -198.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1700.917224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.917224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.957388 (E_RNA) where: Base-Base interactions energy: -927.299 where: short stacking energy: -433.291 Base-Backbone interact. energy: -1.950 local terms energy: -590.708362 where: bonds (distance) C4'-P energy: -117.138 bonds (distance) P-C4' energy: -130.586 flat angles C4'-P-C4' energy: -143.930 flat angles P-C4'-P energy: -103.471 tors. eta vs tors. theta energy: -95.584 Dist. restrs. and SS energy: -180.960 (S_DIST_RNA) chem. 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: -1589.155286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.155286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.955543 (E_RNA) where: Base-Base interactions energy: -850.069 where: short stacking energy: -394.273 Base-Backbone interact. energy: -4.810 local terms energy: -540.076930 where: bonds (distance) C4'-P energy: -122.152 bonds (distance) P-C4' energy: -133.836 flat angles C4'-P-C4' energy: -123.838 flat angles P-C4'-P energy: -82.610 tors. eta vs tors. theta energy: -77.641 Dist. restrs. and SS energy: -194.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1442.981628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.981628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.879714 (E_RNA) where: Base-Base interactions energy: -763.052 where: short stacking energy: -370.928 Base-Backbone interact. energy: -0.809 local terms energy: -495.019496 where: bonds (distance) C4'-P energy: -115.032 bonds (distance) P-C4' energy: -110.625 flat angles C4'-P-C4' energy: -129.296 flat angles P-C4'-P energy: -67.381 tors. eta vs tors. theta energy: -72.685 Dist. restrs. and SS energy: -184.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1329.717154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.717154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.986288 (E_RNA) where: Base-Base interactions energy: -669.286 where: short stacking energy: -313.733 Base-Backbone interact. energy: -1.778 local terms energy: -471.922333 where: bonds (distance) C4'-P energy: -101.120 bonds (distance) P-C4' energy: -127.317 flat angles C4'-P-C4' energy: -111.672 flat angles P-C4'-P energy: -87.019 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: -186.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1204.376646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.376646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.998210 (E_RNA) where: Base-Base interactions energy: -580.022 where: short stacking energy: -270.826 Base-Backbone interact. energy: -2.223 local terms energy: -439.753386 where: bonds (distance) C4'-P energy: -120.951 bonds (distance) P-C4' energy: -128.738 flat angles C4'-P-C4' energy: -101.757 flat angles P-C4'-P energy: -59.894 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: -182.378 (S_DIST_RNA) chem. 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: -1118.781892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.781892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.301295 (E_RNA) where: Base-Base interactions energy: -558.008 where: short stacking energy: -276.279 Base-Backbone interact. energy: -1.191 local terms energy: -391.102330 where: bonds (distance) C4'-P energy: -112.808 bonds (distance) P-C4' energy: -112.352 flat angles C4'-P-C4' energy: -99.192 flat angles P-C4'-P energy: -54.259 tors. eta vs tors. theta energy: -12.491 Dist. restrs. and SS energy: -168.481 (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: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -2315.033982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.033982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.461758 (E_RNA) where: Base-Base interactions energy: -1395.786 where: short stacking energy: -684.477 Base-Backbone interact. energy: -1.497 local terms energy: -752.178837 where: bonds (distance) C4'-P energy: -152.954 bonds (distance) P-C4' energy: -132.631 flat angles C4'-P-C4' energy: -165.026 flat angles P-C4'-P energy: -108.052 tors. eta vs tors. theta energy: -193.517 Dist. restrs. and SS energy: -165.572 (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: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -2049.706756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.706756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.641448 (E_RNA) where: Base-Base interactions energy: -1167.715 where: short stacking energy: -555.571 Base-Backbone interact. energy: -4.059 local terms energy: -709.867685 where: bonds (distance) C4'-P energy: -155.184 bonds (distance) P-C4' energy: -136.989 flat angles C4'-P-C4' energy: -158.790 flat angles P-C4'-P energy: -90.467 tors. eta vs tors. theta energy: -168.437 Dist. restrs. and SS energy: -168.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -2004.647514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.647514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.358408 (E_RNA) where: Base-Base interactions energy: -1166.098 where: short stacking energy: -546.930 Base-Backbone interact. energy: -2.090 local terms energy: -677.169619 where: bonds (distance) C4'-P energy: -135.975 bonds (distance) P-C4' energy: -165.261 flat angles C4'-P-C4' energy: -147.043 flat angles P-C4'-P energy: -96.159 tors. eta vs tors. theta energy: -132.732 Dist. restrs. and SS energy: -159.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1844.578813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.578813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.886191 (E_RNA) where: Base-Base interactions energy: -1017.273 where: short stacking energy: -517.365 Base-Backbone interact. energy: 0.679 local terms energy: -637.291645 where: bonds (distance) C4'-P energy: -128.014 bonds (distance) P-C4' energy: -140.528 flat angles C4'-P-C4' energy: -154.811 flat angles P-C4'-P energy: -91.870 tors. eta vs tors. theta energy: -122.069 Dist. restrs. and SS energy: -190.693 (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: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1707.172602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.172602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.868479 (E_RNA) where: Base-Base interactions energy: -924.799 where: short stacking energy: -467.069 Base-Backbone interact. energy: -1.547 local terms energy: -605.523054 where: bonds (distance) C4'-P energy: -124.894 bonds (distance) P-C4' energy: -136.587 flat angles C4'-P-C4' energy: -151.226 flat angles P-C4'-P energy: -90.877 tors. eta vs tors. theta energy: -101.939 Dist. restrs. and SS energy: -175.304 (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: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1615.252763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.252763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.578335 (E_RNA) where: Base-Base interactions energy: -855.813 where: short stacking energy: -395.091 Base-Backbone interact. energy: -2.203 local terms energy: -567.562115 where: bonds (distance) C4'-P energy: -137.310 bonds (distance) P-C4' energy: -130.751 flat angles C4'-P-C4' energy: -137.697 flat angles P-C4'-P energy: -82.784 tors. eta vs tors. theta energy: -79.021 Dist. restrs. and SS energy: -189.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1459.035777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.035777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.326327 (E_RNA) where: Base-Base interactions energy: -752.258 where: short stacking energy: -368.705 Base-Backbone interact. energy: 1.016 local terms energy: -512.084344 where: bonds (distance) C4'-P energy: -120.778 bonds (distance) P-C4' energy: -130.888 flat angles C4'-P-C4' energy: -124.221 flat angles P-C4'-P energy: -59.549 tors. eta vs tors. theta energy: -76.649 Dist. restrs. and SS energy: -195.709 (S_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: 23 Temperature: 1.250000 Total energy: -1319.251312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.251312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.619136 (E_RNA) where: Base-Base interactions energy: -668.209 where: short stacking energy: -301.203 Base-Backbone interact. energy: 7.332 local terms energy: -474.742104 where: bonds (distance) C4'-P energy: -138.157 bonds (distance) P-C4' energy: -120.354 flat angles C4'-P-C4' energy: -119.161 flat angles P-C4'-P energy: -57.870 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: -183.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1248.350722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.350722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.914940 (E_RNA) where: Base-Base interactions energy: -621.121 where: short stacking energy: -278.173 Base-Backbone interact. energy: -0.805 local terms energy: -446.988931 where: bonds (distance) C4'-P energy: -119.340 bonds (distance) P-C4' energy: -125.750 flat angles C4'-P-C4' energy: -111.853 flat angles P-C4'-P energy: -73.629 tors. eta vs tors. theta energy: -16.417 Dist. restrs. and SS energy: -179.436 (S_DIST_RNA) chem. 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: -1123.773019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.773019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.543129 (E_RNA) where: Base-Base interactions energy: -524.701 where: short stacking energy: -238.173 Base-Backbone interact. energy: 1.296 local terms energy: -431.138004 where: bonds (distance) C4'-P energy: -122.842 bonds (distance) P-C4' energy: -109.546 flat angles C4'-P-C4' energy: -112.458 flat angles P-C4'-P energy: -70.849 tors. eta vs tors. theta energy: -15.442 Dist. restrs. and SS energy: -169.230 (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: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -2281.581490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.581490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.575728 (E_RNA) where: Base-Base interactions energy: -1368.021 where: short stacking energy: -644.870 Base-Backbone interact. energy: -0.506 local terms energy: -756.049134 where: bonds (distance) C4'-P energy: -142.289 bonds (distance) P-C4' energy: -152.387 flat angles C4'-P-C4' energy: -167.985 flat angles P-C4'-P energy: -110.084 tors. eta vs tors. theta energy: -183.304 Dist. restrs. and SS energy: -157.006 (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: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -2021.136255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.136255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.791217 (E_RNA) where: Base-Base interactions energy: -1180.638 where: short stacking energy: -539.920 Base-Backbone interact. energy: -2.781 local terms energy: -667.372388 where: bonds (distance) C4'-P energy: -136.180 bonds (distance) P-C4' energy: -130.908 flat angles C4'-P-C4' energy: -148.913 flat angles P-C4'-P energy: -99.417 tors. eta vs tors. theta energy: -151.955 Dist. restrs. and SS energy: -170.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1993.504442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.504442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.286169 (E_RNA) where: Base-Base interactions energy: -1143.293 where: short stacking energy: -550.078 Base-Backbone interact. energy: -4.064 local terms energy: -685.929186 where: bonds (distance) C4'-P energy: -138.309 bonds (distance) P-C4' energy: -146.673 flat angles C4'-P-C4' energy: -146.415 flat angles P-C4'-P energy: -96.263 tors. eta vs tors. theta energy: -158.269 Dist. restrs. and SS energy: -160.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1797.661488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.661488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.539564 (E_RNA) where: Base-Base interactions energy: -996.869 where: short stacking energy: -472.259 Base-Backbone interact. energy: -3.495 local terms energy: -603.175956 where: bonds (distance) C4'-P energy: -119.347 bonds (distance) P-C4' energy: -131.166 flat angles C4'-P-C4' energy: -139.336 flat angles P-C4'-P energy: -98.637 tors. eta vs tors. theta energy: -114.690 Dist. restrs. and SS energy: -194.122 (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: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1736.860700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.860700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.416776 (E_RNA) where: Base-Base interactions energy: -981.092 where: short stacking energy: -471.673 Base-Backbone interact. energy: -3.415 local terms energy: -570.910566 where: bonds (distance) C4'-P energy: -123.884 bonds (distance) P-C4' energy: -114.050 flat angles C4'-P-C4' energy: -133.589 flat angles P-C4'-P energy: -89.045 tors. eta vs tors. theta energy: -110.343 Dist. restrs. and SS energy: -181.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1603.213853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.213853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.716503 (E_RNA) where: Base-Base interactions energy: -847.770 where: short stacking energy: -371.794 Base-Backbone interact. energy: 1.603 local terms energy: -564.549497 where: bonds (distance) C4'-P energy: -123.030 bonds (distance) P-C4' energy: -133.114 flat angles C4'-P-C4' energy: -132.828 flat angles P-C4'-P energy: -99.706 tors. eta vs tors. theta energy: -75.872 Dist. restrs. and SS energy: -192.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1469.888988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.888988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.659290 (E_RNA) where: Base-Base interactions energy: -738.242 where: short stacking energy: -379.916 Base-Backbone interact. energy: 0.949 local terms energy: -534.366221 where: bonds (distance) C4'-P energy: -120.835 bonds (distance) P-C4' energy: -119.030 flat angles C4'-P-C4' energy: -129.044 flat angles P-C4'-P energy: -75.209 tors. eta vs tors. theta energy: -90.248 Dist. restrs. and SS energy: -198.230 (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: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1370.010088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.010088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.997738 (E_RNA) where: Base-Base interactions energy: -738.691 where: short stacking energy: -332.625 Base-Backbone interact. energy: 1.732 local terms energy: -452.038217 where: bonds (distance) C4'-P energy: -109.233 bonds (distance) P-C4' energy: -137.788 flat angles C4'-P-C4' energy: -115.634 flat angles P-C4'-P energy: -39.832 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: -181.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1238.506642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.506642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.611269 (E_RNA) where: Base-Base interactions energy: -631.814 where: short stacking energy: -273.018 Base-Backbone interact. energy: 1.680 local terms energy: -422.477721 where: bonds (distance) C4'-P energy: -115.199 bonds (distance) P-C4' energy: -107.900 flat angles C4'-P-C4' energy: -94.771 flat angles P-C4'-P energy: -67.484 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: -185.895 (S_DIST_RNA) chem. 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: -1135.985811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.985811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.958792 (E_RNA) where: Base-Base interactions energy: -530.235 where: short stacking energy: -251.557 Base-Backbone interact. energy: -1.170 local terms energy: -418.553509 where: bonds (distance) C4'-P energy: -108.120 bonds (distance) P-C4' energy: -126.338 flat angles C4'-P-C4' energy: -104.619 flat angles P-C4'-P energy: -46.350 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: -186.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -2272.405880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.405880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.511935 (E_RNA) where: Base-Base interactions energy: -1363.047 where: short stacking energy: -644.401 Base-Backbone interact. energy: -0.593 local terms energy: -747.871128 where: bonds (distance) C4'-P energy: -142.021 bonds (distance) P-C4' energy: -141.495 flat angles C4'-P-C4' energy: -167.093 flat angles P-C4'-P energy: -117.644 tors. eta vs tors. theta energy: -179.618 Dist. restrs. and SS energy: -160.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -2063.514809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.514809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.030327 (E_RNA) where: Base-Base interactions energy: -1213.655 where: short stacking energy: -558.930 Base-Backbone interact. energy: 2.308 local terms energy: -685.684237 where: bonds (distance) C4'-P energy: -142.402 bonds (distance) P-C4' energy: -131.951 flat angles C4'-P-C4' energy: -145.062 flat angles P-C4'-P energy: -104.962 tors. eta vs tors. theta energy: -161.306 Dist. restrs. and SS energy: -166.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -2014.380122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.380122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.984339 (E_RNA) where: Base-Base interactions energy: -1186.564 where: short stacking energy: -561.135 Base-Backbone interact. energy: 1.797 local terms energy: -672.217525 where: bonds (distance) C4'-P energy: -142.766 bonds (distance) P-C4' energy: -139.776 flat angles C4'-P-C4' energy: -141.255 flat angles P-C4'-P energy: -99.624 tors. eta vs tors. theta energy: -148.797 Dist. restrs. and SS energy: -157.396 (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: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1820.053571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.053571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.285317 (E_RNA) where: Base-Base interactions energy: -1012.097 where: short stacking energy: -490.182 Base-Backbone interact. energy: -1.721 local terms energy: -618.466976 where: bonds (distance) C4'-P energy: -128.448 bonds (distance) P-C4' energy: -132.185 flat angles C4'-P-C4' energy: -140.145 flat angles P-C4'-P energy: -89.871 tors. eta vs tors. theta energy: -127.817 Dist. restrs. and SS energy: -187.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1651.022193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.022193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.508440 (E_RNA) where: Base-Base interactions energy: -914.153 where: short stacking energy: -433.697 Base-Backbone interact. energy: -3.001 local terms energy: -559.355032 where: bonds (distance) C4'-P energy: -116.534 bonds (distance) P-C4' energy: -125.959 flat angles C4'-P-C4' energy: -132.263 flat angles P-C4'-P energy: -89.762 tors. eta vs tors. theta energy: -94.837 Dist. restrs. and SS energy: -174.514 (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: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1590.732426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.732426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.592376 (E_RNA) where: Base-Base interactions energy: -858.157 where: short stacking energy: -392.789 Base-Backbone interact. energy: 4.369 local terms energy: -542.803793 where: bonds (distance) C4'-P energy: -124.265 bonds (distance) P-C4' energy: -127.279 flat angles C4'-P-C4' energy: -139.273 flat angles P-C4'-P energy: -79.772 tors. eta vs tors. theta energy: -72.214 Dist. restrs. and SS energy: -194.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1403.513579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.513579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.606804 (E_RNA) where: Base-Base interactions energy: -753.700 where: short stacking energy: -352.984 Base-Backbone interact. energy: 0.163 local terms energy: -465.070159 where: bonds (distance) C4'-P energy: -99.594 bonds (distance) P-C4' energy: -132.561 flat angles C4'-P-C4' energy: -127.247 flat angles P-C4'-P energy: -60.043 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: -184.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1331.377103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.377103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.085212 (E_RNA) where: Base-Base interactions energy: -710.014 where: short stacking energy: -343.220 Base-Backbone interact. energy: -1.784 local terms energy: -447.287089 where: bonds (distance) C4'-P energy: -117.880 bonds (distance) P-C4' energy: -102.979 flat angles C4'-P-C4' energy: -112.746 flat angles P-C4'-P energy: -74.848 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: -172.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1339.842363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.842363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.368993 (E_RNA) where: Base-Base interactions energy: -661.027 where: short stacking energy: -309.532 Base-Backbone interact. energy: 1.578 local terms energy: -490.920214 where: bonds (distance) C4'-P energy: -105.744 bonds (distance) P-C4' energy: -123.767 flat angles C4'-P-C4' energy: -123.113 flat angles P-C4'-P energy: -75.784 tors. eta vs tors. theta energy: -62.512 Dist. restrs. and SS energy: -189.473 (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: 25 Temperature: 1.350000 Total energy: -1151.445988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.445988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.107481 (E_RNA) where: Base-Base interactions energy: -568.994 where: short stacking energy: -265.041 Base-Backbone interact. energy: 0.298 local terms energy: -403.411466 where: bonds (distance) C4'-P energy: -111.891 bonds (distance) P-C4' energy: -107.315 flat angles C4'-P-C4' energy: -103.120 flat angles P-C4'-P energy: -52.530 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: -179.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -2272.312206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.312206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.079528 (E_RNA) where: Base-Base interactions energy: -1326.523 where: short stacking energy: -653.760 Base-Backbone interact. energy: -3.230 local terms energy: -771.325698 where: bonds (distance) C4'-P energy: -147.155 bonds (distance) P-C4' energy: -136.342 flat angles C4'-P-C4' energy: -162.271 flat angles P-C4'-P energy: -129.485 tors. eta vs tors. theta energy: -196.073 Dist. restrs. and SS energy: -171.233 (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: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -2036.561510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.561510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.250298 (E_RNA) where: Base-Base interactions energy: -1182.961 where: short stacking energy: -554.823 Base-Backbone interact. energy: -3.701 local terms energy: -690.587534 where: bonds (distance) C4'-P energy: -143.343 bonds (distance) P-C4' energy: -148.174 flat angles C4'-P-C4' energy: -140.132 flat angles P-C4'-P energy: -98.611 tors. eta vs tors. theta energy: -160.327 Dist. restrs. and SS energy: -159.311 (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: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1993.878721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.878721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.359571 (E_RNA) where: Base-Base interactions energy: -1187.496 where: short stacking energy: -562.197 Base-Backbone interact. energy: 2.100 local terms energy: -649.963366 where: bonds (distance) C4'-P energy: -120.592 bonds (distance) P-C4' energy: -135.638 flat angles C4'-P-C4' energy: -138.831 flat angles P-C4'-P energy: -105.739 tors. eta vs tors. theta energy: -149.164 Dist. restrs. and SS energy: -158.519 (S_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: 26 Temperature: 1.050000 Total energy: -1852.121454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.121454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.880605 (E_RNA) where: Base-Base interactions energy: -1033.764 where: short stacking energy: -538.180 Base-Backbone interact. energy: 0.191 local terms energy: -635.307820 where: bonds (distance) C4'-P energy: -132.774 bonds (distance) P-C4' energy: -130.829 flat angles C4'-P-C4' energy: -139.932 flat angles P-C4'-P energy: -88.773 tors. eta vs tors. theta energy: -143.000 Dist. restrs. and SS energy: -183.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1693.179820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.179820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.717257 (E_RNA) where: Base-Base interactions energy: -925.559 where: short stacking energy: -445.543 Base-Backbone interact. energy: -0.740 local terms energy: -580.418382 where: bonds (distance) C4'-P energy: -126.745 bonds (distance) P-C4' energy: -125.993 flat angles C4'-P-C4' energy: -140.968 flat angles P-C4'-P energy: -95.254 tors. eta vs tors. theta energy: -91.458 Dist. restrs. and SS energy: -186.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1629.455607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.455607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.805980 (E_RNA) where: Base-Base interactions energy: -887.490 where: short stacking energy: -391.502 Base-Backbone interact. energy: -0.485 local terms energy: -558.830745 where: bonds (distance) C4'-P energy: -123.848 bonds (distance) P-C4' energy: -134.748 flat angles C4'-P-C4' energy: -125.849 flat angles P-C4'-P energy: -80.405 tors. eta vs tors. theta energy: -93.981 Dist. restrs. and SS energy: -182.650 (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: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1428.912631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.912631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.746568 (E_RNA) where: Base-Base interactions energy: -758.918 where: short stacking energy: -345.412 Base-Backbone interact. energy: -3.605 local terms energy: -491.223685 where: bonds (distance) C4'-P energy: -116.864 bonds (distance) P-C4' energy: -132.829 flat angles C4'-P-C4' energy: -116.134 flat angles P-C4'-P energy: -78.222 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: -175.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1315.491360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.491360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.981813 (E_RNA) where: Base-Base interactions energy: -668.288 where: short stacking energy: -314.259 Base-Backbone interact. energy: 0.714 local terms energy: -458.408098 where: bonds (distance) C4'-P energy: -105.310 bonds (distance) P-C4' energy: -104.693 flat angles C4'-P-C4' energy: -118.393 flat angles P-C4'-P energy: -73.192 tors. eta vs tors. theta energy: -56.820 Dist. restrs. and SS energy: -189.510 (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: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1241.834393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.834393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.998904 (E_RNA) where: Base-Base interactions energy: -656.425 where: short stacking energy: -297.856 Base-Backbone interact. energy: 2.930 local terms energy: -409.503881 where: bonds (distance) C4'-P energy: -114.990 bonds (distance) P-C4' energy: -96.116 flat angles C4'-P-C4' energy: -87.064 flat angles P-C4'-P energy: -69.034 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: -178.835 (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: 26 Temperature: 1.350000 Total energy: -1179.208014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.208014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.288945 (E_RNA) where: Base-Base interactions energy: -568.892 where: short stacking energy: -269.418 Base-Backbone interact. energy: -1.740 local terms energy: -427.656842 where: bonds (distance) C4'-P energy: -115.521 bonds (distance) P-C4' energy: -120.773 flat angles C4'-P-C4' energy: -111.034 flat angles P-C4'-P energy: -70.363 tors. eta vs tors. theta energy: -9.965 Dist. restrs. and SS energy: -180.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -2282.621169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.621169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.156201 (E_RNA) where: Base-Base interactions energy: -1382.606 where: short stacking energy: -646.364 Base-Backbone interact. energy: -3.366 local terms energy: -728.184308 where: bonds (distance) C4'-P energy: -135.313 bonds (distance) P-C4' energy: -149.346 flat angles C4'-P-C4' energy: -152.003 flat angles P-C4'-P energy: -110.889 tors. eta vs tors. theta energy: -180.633 Dist. restrs. and SS energy: -168.465 (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: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -2074.493609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.493609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.600257 (E_RNA) where: Base-Base interactions energy: -1227.735 where: short stacking energy: -585.340 Base-Backbone interact. energy: -5.521 local terms energy: -684.344537 where: bonds (distance) C4'-P energy: -129.810 bonds (distance) P-C4' energy: -144.183 flat angles C4'-P-C4' energy: -148.664 flat angles P-C4'-P energy: -105.644 tors. eta vs tors. theta energy: -156.043 Dist. restrs. and SS energy: -156.893 (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: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -2025.391587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.391587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.095440 (E_RNA) where: Base-Base interactions energy: -1194.647 where: short stacking energy: -546.157 Base-Backbone interact. energy: -2.229 local terms energy: -668.219980 where: bonds (distance) C4'-P energy: -140.834 bonds (distance) P-C4' energy: -137.551 flat angles C4'-P-C4' energy: -149.468 flat angles P-C4'-P energy: -93.556 tors. eta vs tors. theta energy: -146.812 Dist. restrs. and SS energy: -160.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1875.153017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.153017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.247348 (E_RNA) where: Base-Base interactions energy: -1017.269 where: short stacking energy: -505.934 Base-Backbone interact. energy: 1.082 local terms energy: -667.060579 where: bonds (distance) C4'-P energy: -148.020 bonds (distance) P-C4' energy: -143.690 flat angles C4'-P-C4' energy: -157.191 flat angles P-C4'-P energy: -69.187 tors. eta vs tors. theta energy: -148.973 Dist. restrs. and SS energy: -191.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1664.689106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.689106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.657536 (E_RNA) where: Base-Base interactions energy: -907.582 where: short stacking energy: -441.191 Base-Backbone interact. energy: 0.129 local terms energy: -564.204679 where: bonds (distance) C4'-P energy: -143.023 bonds (distance) P-C4' energy: -115.945 flat angles C4'-P-C4' energy: -134.877 flat angles P-C4'-P energy: -79.777 tors. eta vs tors. theta energy: -90.583 Dist. restrs. and SS energy: -193.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1668.511695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.511695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.687039 (E_RNA) where: Base-Base interactions energy: -925.694 where: short stacking energy: -447.584 Base-Backbone interact. energy: -2.599 local terms energy: -555.394298 where: bonds (distance) C4'-P energy: -115.506 bonds (distance) P-C4' energy: -114.816 flat angles C4'-P-C4' energy: -149.068 flat angles P-C4'-P energy: -75.350 tors. eta vs tors. theta energy: -100.654 Dist. restrs. and SS energy: -184.825 (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: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1483.825115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.825115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.815320 (E_RNA) where: Base-Base interactions energy: -769.291 where: short stacking energy: -379.886 Base-Backbone interact. energy: 2.357 local terms energy: -541.880882 where: bonds (distance) C4'-P energy: -118.260 bonds (distance) P-C4' energy: -124.010 flat angles C4'-P-C4' energy: -137.404 flat angles P-C4'-P energy: -83.190 tors. eta vs tors. theta energy: -79.017 Dist. restrs. and SS energy: -175.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1341.417745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.417745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.074838 (E_RNA) where: Base-Base interactions energy: -708.305 where: short stacking energy: -333.415 Base-Backbone interact. energy: 1.565 local terms energy: -454.334626 where: bonds (distance) C4'-P energy: -106.948 bonds (distance) P-C4' energy: -113.708 flat angles C4'-P-C4' energy: -109.997 flat angles P-C4'-P energy: -79.982 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: -180.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1249.575675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.575675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.592304 (E_RNA) where: Base-Base interactions energy: -626.862 where: short stacking energy: -281.454 Base-Backbone interact. energy: -3.346 local terms energy: -430.384796 where: bonds (distance) C4'-P energy: -104.566 bonds (distance) P-C4' energy: -116.162 flat angles C4'-P-C4' energy: -115.328 flat angles P-C4'-P energy: -69.124 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: -188.983 (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: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1286.222046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.222046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.347563 (E_RNA) where: Base-Base interactions energy: -670.980 where: short stacking energy: -305.846 Base-Backbone interact. energy: -2.098 local terms energy: -438.269139 where: bonds (distance) C4'-P energy: -111.417 bonds (distance) P-C4' energy: -80.763 flat angles C4'-P-C4' energy: -114.441 flat angles P-C4'-P energy: -84.882 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: -174.874 (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: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -2281.528615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.528615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.696898 (E_RNA) where: Base-Base interactions energy: -1354.177 where: short stacking energy: -650.516 Base-Backbone interact. energy: -4.614 local terms energy: -744.906246 where: bonds (distance) C4'-P energy: -143.397 bonds (distance) P-C4' energy: -147.490 flat angles C4'-P-C4' energy: -161.610 flat angles P-C4'-P energy: -106.946 tors. eta vs tors. theta energy: -185.463 Dist. restrs. and SS energy: -177.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -2069.711358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.711358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.166378 (E_RNA) where: Base-Base interactions energy: -1233.856 where: short stacking energy: -582.730 Base-Backbone interact. energy: -3.694 local terms energy: -680.616271 where: bonds (distance) C4'-P energy: -140.381 bonds (distance) P-C4' energy: -136.146 flat angles C4'-P-C4' energy: -149.388 flat angles P-C4'-P energy: -103.529 tors. eta vs tors. theta energy: -151.172 Dist. restrs. and SS energy: -151.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -2016.983454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.983454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.263739 (E_RNA) where: Base-Base interactions energy: -1187.185 where: short stacking energy: -568.267 Base-Backbone interact. energy: -0.818 local terms energy: -673.260542 where: bonds (distance) C4'-P energy: -123.163 bonds (distance) P-C4' energy: -154.340 flat angles C4'-P-C4' energy: -159.794 flat angles P-C4'-P energy: -82.575 tors. eta vs tors. theta energy: -153.388 Dist. restrs. and SS energy: -155.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1858.833714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.833714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.140082 (E_RNA) where: Base-Base interactions energy: -1035.757 where: short stacking energy: -502.993 Base-Backbone interact. energy: -0.951 local terms energy: -628.432377 where: bonds (distance) C4'-P energy: -129.382 bonds (distance) P-C4' energy: -129.838 flat angles C4'-P-C4' energy: -135.309 flat angles P-C4'-P energy: -101.035 tors. eta vs tors. theta energy: -132.868 Dist. restrs. and SS energy: -193.694 (S_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: 28 Temperature: 1.100000 Total energy: -1738.603793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.603793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.580501 (E_RNA) where: Base-Base interactions energy: -995.072 where: short stacking energy: -443.673 Base-Backbone interact. energy: 1.302 local terms energy: -567.810790 where: bonds (distance) C4'-P energy: -125.844 bonds (distance) P-C4' energy: -114.145 flat angles C4'-P-C4' energy: -136.304 flat angles P-C4'-P energy: -90.743 tors. eta vs tors. theta energy: -100.776 Dist. restrs. and SS energy: -177.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1617.567597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.567597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.607079 (E_RNA) where: Base-Base interactions energy: -863.512 where: short stacking energy: -395.650 Base-Backbone interact. energy: -4.071 local terms energy: -556.024642 where: bonds (distance) C4'-P energy: -124.641 bonds (distance) P-C4' energy: -125.867 flat angles C4'-P-C4' energy: -134.780 flat angles P-C4'-P energy: -87.680 tors. eta vs tors. theta energy: -83.057 Dist. restrs. and SS energy: -193.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1424.867503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.867503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.427526 (E_RNA) where: Base-Base interactions energy: -731.609 where: short stacking energy: -337.286 Base-Backbone interact. energy: -0.865 local terms energy: -511.953826 where: bonds (distance) C4'-P energy: -110.318 bonds (distance) P-C4' energy: -142.205 flat angles C4'-P-C4' energy: -124.671 flat angles P-C4'-P energy: -81.477 tors. eta vs tors. theta energy: -53.283 Dist. restrs. and SS energy: -180.440 (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: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1312.240597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.240597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.580405 (E_RNA) where: Base-Base interactions energy: -654.595 where: short stacking energy: -311.884 Base-Backbone interact. energy: 1.054 local terms energy: -473.040224 where: bonds (distance) C4'-P energy: -109.630 bonds (distance) P-C4' energy: -123.319 flat angles C4'-P-C4' energy: -107.265 flat angles P-C4'-P energy: -79.386 tors. eta vs tors. theta energy: -53.441 Dist. restrs. and SS energy: -185.660 (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: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1292.544435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.544435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.489971 (E_RNA) where: Base-Base interactions energy: -674.847 where: short stacking energy: -303.343 Base-Backbone interact. energy: -3.036 local terms energy: -424.606940 where: bonds (distance) C4'-P energy: -108.001 bonds (distance) P-C4' energy: -120.552 flat angles C4'-P-C4' energy: -95.164 flat angles P-C4'-P energy: -60.021 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: -190.054 (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: 28 Temperature: 1.350000 Total energy: -1187.540260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.540260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.615011 (E_RNA) where: Base-Base interactions energy: -573.413 where: short stacking energy: -268.166 Base-Backbone interact. energy: 6.577 local terms energy: -446.779184 where: bonds (distance) C4'-P energy: -124.295 bonds (distance) P-C4' energy: -124.211 flat angles C4'-P-C4' energy: -116.585 flat angles P-C4'-P energy: -61.071 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: -173.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -2318.368299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.368299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.793908 (E_RNA) where: Base-Base interactions energy: -1395.694 where: short stacking energy: -648.511 Base-Backbone interact. energy: -0.620 local terms energy: -752.479167 where: bonds (distance) C4'-P energy: -151.688 bonds (distance) P-C4' energy: -147.303 flat angles C4'-P-C4' energy: -156.684 flat angles P-C4'-P energy: -111.292 tors. eta vs tors. theta energy: -185.512 Dist. restrs. and SS energy: -169.574 (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: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -2062.316288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.316288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.430245 (E_RNA) where: Base-Base interactions energy: -1214.320 where: short stacking energy: -602.833 Base-Backbone interact. energy: -1.831 local terms energy: -682.278757 where: bonds (distance) C4'-P energy: -140.445 bonds (distance) P-C4' energy: -152.362 flat angles C4'-P-C4' energy: -153.141 flat angles P-C4'-P energy: -86.605 tors. eta vs tors. theta energy: -149.726 Dist. restrs. and SS energy: -163.886 (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: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1995.958253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.958253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.717469 (E_RNA) where: Base-Base interactions energy: -1178.551 where: short stacking energy: -561.129 Base-Backbone interact. energy: 2.326 local terms energy: -661.492444 where: bonds (distance) C4'-P energy: -140.147 bonds (distance) P-C4' energy: -140.731 flat angles C4'-P-C4' energy: -139.319 flat angles P-C4'-P energy: -102.255 tors. eta vs tors. theta energy: -139.040 Dist. restrs. and SS energy: -158.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1837.144769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.144769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.640170 (E_RNA) where: Base-Base interactions energy: -1014.829 where: short stacking energy: -509.378 Base-Backbone interact. energy: 0.451 local terms energy: -628.262574 where: bonds (distance) C4'-P energy: -134.147 bonds (distance) P-C4' energy: -139.518 flat angles C4'-P-C4' energy: -134.396 flat angles P-C4'-P energy: -99.199 tors. eta vs tors. theta energy: -121.003 Dist. restrs. and SS energy: -194.505 (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: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1757.999885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.999885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.091723 (E_RNA) where: Base-Base interactions energy: -989.879 where: short stacking energy: -450.459 Base-Backbone interact. energy: 2.402 local terms energy: -592.614585 where: bonds (distance) C4'-P energy: -131.224 bonds (distance) P-C4' energy: -139.508 flat angles C4'-P-C4' energy: -131.033 flat angles P-C4'-P energy: -88.353 tors. eta vs tors. theta energy: -102.498 Dist. restrs. and SS energy: -177.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1638.115203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.115203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.159341 (E_RNA) where: Base-Base interactions energy: -893.600 where: short stacking energy: -424.977 Base-Backbone interact. energy: -1.222 local terms energy: -557.337382 where: bonds (distance) C4'-P energy: -122.166 bonds (distance) P-C4' energy: -121.587 flat angles C4'-P-C4' energy: -138.895 flat angles P-C4'-P energy: -75.646 tors. eta vs tors. theta energy: -99.044 Dist. restrs. and SS energy: -185.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1436.372178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.372178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.717986 (E_RNA) where: Base-Base interactions energy: -765.659 where: short stacking energy: -348.152 Base-Backbone interact. energy: 0.057 local terms energy: -497.115752 where: bonds (distance) C4'-P energy: -97.368 bonds (distance) P-C4' energy: -122.536 flat angles C4'-P-C4' energy: -132.587 flat angles P-C4'-P energy: -82.567 tors. eta vs tors. theta energy: -62.058 Dist. restrs. and SS energy: -173.654 (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: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1338.042457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.042457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.861841 (E_RNA) where: Base-Base interactions energy: -689.527 where: short stacking energy: -314.039 Base-Backbone interact. energy: 1.207 local terms energy: -466.541811 where: bonds (distance) C4'-P energy: -126.062 bonds (distance) P-C4' energy: -110.123 flat angles C4'-P-C4' energy: -108.523 flat angles P-C4'-P energy: -65.807 tors. eta vs tors. theta energy: -56.027 Dist. restrs. and SS energy: -183.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1259.385945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.385945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.846191 (E_RNA) where: Base-Base interactions energy: -641.385 where: short stacking energy: -288.058 Base-Backbone interact. energy: -3.763 local terms energy: -431.698796 where: bonds (distance) C4'-P energy: -110.292 bonds (distance) P-C4' energy: -113.979 flat angles C4'-P-C4' energy: -104.889 flat angles P-C4'-P energy: -62.090 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: -182.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1155.385682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.385682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.555321 (E_RNA) where: Base-Base interactions energy: -567.530 where: short stacking energy: -263.902 Base-Backbone interact. energy: 0.418 local terms energy: -401.442838 where: bonds (distance) C4'-P energy: -113.214 bonds (distance) P-C4' energy: -115.641 flat angles C4'-P-C4' energy: -103.600 flat angles P-C4'-P energy: -42.981 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: -186.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -2305.889942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.889942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.672426 (E_RNA) where: Base-Base interactions energy: -1353.949 where: short stacking energy: -641.868 Base-Backbone interact. energy: -3.588 local terms energy: -784.135176 where: bonds (distance) C4'-P energy: -146.016 bonds (distance) P-C4' energy: -156.450 flat angles C4'-P-C4' energy: -157.895 flat angles P-C4'-P energy: -124.119 tors. eta vs tors. theta energy: -199.654 Dist. restrs. and SS energy: -164.218 (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: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -2067.780201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.780201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.995808 (E_RNA) where: Base-Base interactions energy: -1204.539 where: short stacking energy: -610.126 Base-Backbone interact. energy: 1.400 local terms energy: -708.856539 where: bonds (distance) C4'-P energy: -143.434 bonds (distance) P-C4' energy: -151.861 flat angles C4'-P-C4' energy: -162.974 flat angles P-C4'-P energy: -95.839 tors. eta vs tors. theta energy: -154.749 Dist. restrs. and SS energy: -155.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1992.058297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.058297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.789028 (E_RNA) where: Base-Base interactions energy: -1166.958 where: short stacking energy: -545.365 Base-Backbone interact. energy: -0.513 local terms energy: -663.318267 where: bonds (distance) C4'-P energy: -137.607 bonds (distance) P-C4' energy: -158.171 flat angles C4'-P-C4' energy: -154.416 flat angles P-C4'-P energy: -88.626 tors. eta vs tors. theta energy: -124.499 Dist. restrs. and SS energy: -161.269 (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: 30 Temperature: 1.050000 Total energy: -1873.609202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.609202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.885622 (E_RNA) where: Base-Base interactions energy: -1012.147 where: short stacking energy: -494.912 Base-Backbone interact. energy: -2.072 local terms energy: -660.666150 where: bonds (distance) C4'-P energy: -137.552 bonds (distance) P-C4' energy: -138.353 flat angles C4'-P-C4' energy: -165.854 flat angles P-C4'-P energy: -90.941 tors. eta vs tors. theta energy: -127.966 Dist. restrs. and SS energy: -198.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1777.723436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.723436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.185322 (E_RNA) where: Base-Base interactions energy: -1020.497 where: short stacking energy: -502.044 Base-Backbone interact. energy: -2.340 local terms energy: -591.348439 where: bonds (distance) C4'-P energy: -115.491 bonds (distance) P-C4' energy: -145.597 flat angles C4'-P-C4' energy: -144.112 flat angles P-C4'-P energy: -58.406 tors. eta vs tors. theta energy: -127.742 Dist. restrs. and SS energy: -163.538 (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: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1648.661985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.661985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.768062 (E_RNA) where: Base-Base interactions energy: -907.469 where: short stacking energy: -435.328 Base-Backbone interact. energy: -2.113 local terms energy: -539.186522 where: bonds (distance) C4'-P energy: -118.343 bonds (distance) P-C4' energy: -111.971 flat angles C4'-P-C4' energy: -145.433 flat angles P-C4'-P energy: -72.295 tors. eta vs tors. theta energy: -91.145 Dist. restrs. and SS energy: -199.894 (S_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: -1516.607916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.607916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.223439 (E_RNA) where: Base-Base interactions energy: -801.207 where: short stacking energy: -417.787 Base-Backbone interact. energy: -0.032 local terms energy: -536.984679 where: bonds (distance) C4'-P energy: -130.260 bonds (distance) P-C4' energy: -115.639 flat angles C4'-P-C4' energy: -133.193 flat angles P-C4'-P energy: -72.262 tors. eta vs tors. theta energy: -85.631 Dist. restrs. and SS energy: -178.384 (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: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1336.125196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.125196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.298003 (E_RNA) where: Base-Base interactions energy: -688.975 where: short stacking energy: -313.605 Base-Backbone interact. energy: 3.503 local terms energy: -466.825666 where: bonds (distance) C4'-P energy: -107.374 bonds (distance) P-C4' energy: -118.346 flat angles C4'-P-C4' energy: -104.212 flat angles P-C4'-P energy: -91.582 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: -183.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1215.662095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.662095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.468325 (E_RNA) where: Base-Base interactions energy: -578.676 where: short stacking energy: -280.263 Base-Backbone interact. energy: 1.021 local terms energy: -457.813107 where: bonds (distance) C4'-P energy: -110.515 bonds (distance) P-C4' energy: -137.047 flat angles C4'-P-C4' energy: -115.795 flat angles P-C4'-P energy: -63.211 tors. eta vs tors. theta energy: -31.246 Dist. restrs. and SS energy: -180.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1182.296660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.296660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.400008 (E_RNA) where: Base-Base interactions energy: -585.837 where: short stacking energy: -293.470 Base-Backbone interact. energy: -2.504 local terms energy: -420.058368 where: bonds (distance) C4'-P energy: -112.870 bonds (distance) P-C4' energy: -128.883 flat angles C4'-P-C4' energy: -92.843 flat angles P-C4'-P energy: -58.513 tors. eta vs tors. theta energy: -26.950 Dist. restrs. and SS energy: -173.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -2341.951905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.951905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.475533 (E_RNA) where: Base-Base interactions energy: -1413.149 where: short stacking energy: -668.673 Base-Backbone interact. energy: -1.475 local terms energy: -760.852136 where: bonds (distance) C4'-P energy: -142.534 bonds (distance) P-C4' energy: -153.194 flat angles C4'-P-C4' energy: -158.171 flat angles P-C4'-P energy: -115.662 tors. eta vs tors. theta energy: -191.291 Dist. restrs. and SS energy: -166.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -2084.633587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.633587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.369183 (E_RNA) where: Base-Base interactions energy: -1245.106 where: short stacking energy: -585.305 Base-Backbone interact. energy: -0.638 local terms energy: -685.624840 where: bonds (distance) C4'-P energy: -135.530 bonds (distance) P-C4' energy: -140.262 flat angles C4'-P-C4' energy: -160.993 flat angles P-C4'-P energy: -94.384 tors. eta vs tors. theta energy: -154.456 Dist. restrs. and SS energy: -153.264 (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: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1963.872708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.872708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.283619 (E_RNA) where: Base-Base interactions energy: -1148.969 where: short stacking energy: -548.590 Base-Backbone interact. energy: -2.690 local terms energy: -657.624750 where: bonds (distance) C4'-P energy: -147.367 bonds (distance) P-C4' energy: -129.941 flat angles C4'-P-C4' energy: -147.512 flat angles P-C4'-P energy: -96.509 tors. eta vs tors. theta energy: -136.296 Dist. restrs. and SS energy: -154.589 (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: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1868.090688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.090688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.841557 (E_RNA) where: Base-Base interactions energy: -1050.103 where: short stacking energy: -515.123 Base-Backbone interact. energy: 0.248 local terms energy: -637.986305 where: bonds (distance) C4'-P energy: -126.296 bonds (distance) P-C4' energy: -142.155 flat angles C4'-P-C4' energy: -131.454 flat angles P-C4'-P energy: -104.350 tors. eta vs tors. theta energy: -133.732 Dist. restrs. and SS energy: -180.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1742.107741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.107741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.531120 (E_RNA) where: Base-Base interactions energy: -953.938 where: short stacking energy: -417.696 Base-Backbone interact. energy: 2.986 local terms energy: -597.578456 where: bonds (distance) C4'-P energy: -128.010 bonds (distance) P-C4' energy: -147.812 flat angles C4'-P-C4' energy: -143.790 flat angles P-C4'-P energy: -99.886 tors. eta vs tors. theta energy: -78.080 Dist. restrs. and SS energy: -193.577 (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: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1643.558327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.558327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.498765 (E_RNA) where: Base-Base interactions energy: -911.154 where: short stacking energy: -432.506 Base-Backbone interact. energy: -1.102 local terms energy: -550.243604 where: bonds (distance) C4'-P energy: -119.971 bonds (distance) P-C4' energy: -138.407 flat angles C4'-P-C4' energy: -129.538 flat angles P-C4'-P energy: -73.087 tors. eta vs tors. theta energy: -89.241 Dist. restrs. and SS energy: -181.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1488.176192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.176192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.048612 (E_RNA) where: Base-Base interactions energy: -787.459 where: short stacking energy: -361.087 Base-Backbone interact. energy: 2.427 local terms energy: -522.017120 where: bonds (distance) C4'-P energy: -130.995 bonds (distance) P-C4' energy: -138.197 flat angles C4'-P-C4' energy: -110.344 flat angles P-C4'-P energy: -75.959 tors. eta vs tors. theta energy: -66.522 Dist. restrs. and SS energy: -181.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1341.353263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.353263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.010537 (E_RNA) where: Base-Base interactions energy: -675.618 where: short stacking energy: -306.741 Base-Backbone interact. energy: -3.514 local terms energy: -473.878791 where: bonds (distance) C4'-P energy: -106.626 bonds (distance) P-C4' energy: -135.866 flat angles C4'-P-C4' energy: -120.365 flat angles P-C4'-P energy: -70.159 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: -188.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1235.506244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.506244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.456516 (E_RNA) where: Base-Base interactions energy: -633.351 where: short stacking energy: -275.607 Base-Backbone interact. energy: 2.048 local terms energy: -416.153746 where: bonds (distance) C4'-P energy: -111.123 bonds (distance) P-C4' energy: -113.260 flat angles C4'-P-C4' energy: -103.349 flat angles P-C4'-P energy: -66.291 tors. eta vs tors. theta energy: -22.131 Dist. restrs. and SS energy: -188.050 (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: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1153.368897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.368897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.795532 (E_RNA) where: Base-Base interactions energy: -551.364 where: short stacking energy: -256.946 Base-Backbone interact. energy: -2.141 local terms energy: -419.291389 where: bonds (distance) C4'-P energy: -117.297 bonds (distance) P-C4' energy: -111.405 flat angles C4'-P-C4' energy: -109.761 flat angles P-C4'-P energy: -61.485 tors. eta vs tors. theta energy: -19.344 Dist. restrs. and SS energy: -180.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -2295.452138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.452138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.751515 (E_RNA) where: Base-Base interactions energy: -1380.406 where: short stacking energy: -656.776 Base-Backbone interact. energy: -1.745 local terms energy: -748.600622 where: bonds (distance) C4'-P energy: -144.586 bonds (distance) P-C4' energy: -143.732 flat angles C4'-P-C4' energy: -155.839 flat angles P-C4'-P energy: -119.651 tors. eta vs tors. theta energy: -184.794 Dist. restrs. and SS energy: -164.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -2150.896329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.896329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.349380 (E_RNA) where: Base-Base interactions energy: -1303.388 where: short stacking energy: -626.119 Base-Backbone interact. energy: 0.019 local terms energy: -697.980058 where: bonds (distance) C4'-P energy: -132.530 bonds (distance) P-C4' energy: -153.169 flat angles C4'-P-C4' energy: -148.196 flat angles P-C4'-P energy: -95.545 tors. eta vs tors. theta energy: -168.540 Dist. restrs. and SS energy: -149.547 (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: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -2012.283144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.283144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.377524 (E_RNA) where: Base-Base interactions energy: -1169.934 where: short stacking energy: -542.280 Base-Backbone interact. energy: 2.010 local terms energy: -686.453897 where: bonds (distance) C4'-P energy: -138.085 bonds (distance) P-C4' energy: -153.525 flat angles C4'-P-C4' energy: -149.492 flat angles P-C4'-P energy: -104.678 tors. eta vs tors. theta energy: -140.673 Dist. restrs. and SS energy: -157.906 (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: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1819.371189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.371189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.281440 (E_RNA) where: Base-Base interactions energy: -1011.490 where: short stacking energy: -497.114 Base-Backbone interact. energy: 1.720 local terms energy: -626.511360 where: bonds (distance) C4'-P energy: -140.832 bonds (distance) P-C4' energy: -148.509 flat angles C4'-P-C4' energy: -129.913 flat angles P-C4'-P energy: -82.382 tors. eta vs tors. theta energy: -124.875 Dist. restrs. and SS energy: -183.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1750.336060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.336060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.668652 (E_RNA) where: Base-Base interactions energy: -968.859 where: short stacking energy: -469.661 Base-Backbone interact. energy: 1.729 local terms energy: -592.538328 where: bonds (distance) C4'-P energy: -134.445 bonds (distance) P-C4' energy: -122.794 flat angles C4'-P-C4' energy: -140.373 flat angles P-C4'-P energy: -88.407 tors. eta vs tors. theta energy: -106.519 Dist. restrs. and SS energy: -190.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1638.127530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.127530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.920304 (E_RNA) where: Base-Base interactions energy: -899.335 where: short stacking energy: -423.790 Base-Backbone interact. energy: -0.838 local terms energy: -555.746888 where: bonds (distance) C4'-P energy: -124.729 bonds (distance) P-C4' energy: -130.168 flat angles C4'-P-C4' energy: -131.078 flat angles P-C4'-P energy: -77.506 tors. eta vs tors. theta energy: -92.265 Dist. restrs. and SS energy: -182.207 (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: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1542.887878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.887878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.859054 (E_RNA) where: Base-Base interactions energy: -837.422 where: short stacking energy: -404.977 Base-Backbone interact. energy: 0.008 local terms energy: -526.445153 where: bonds (distance) C4'-P energy: -113.146 bonds (distance) P-C4' energy: -126.749 flat angles C4'-P-C4' energy: -112.747 flat angles P-C4'-P energy: -80.263 tors. eta vs tors. theta energy: -93.541 Dist. restrs. and SS energy: -179.029 (S_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: 32 Temperature: 1.250000 Total energy: -1383.599275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.599275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.217204 (E_RNA) where: Base-Base interactions energy: -696.891 where: short stacking energy: -331.317 Base-Backbone interact. energy: 8.857 local terms energy: -511.183918 where: bonds (distance) C4'-P energy: -117.598 bonds (distance) P-C4' energy: -127.377 flat angles C4'-P-C4' energy: -122.925 flat angles P-C4'-P energy: -85.854 tors. eta vs tors. theta energy: -57.430 Dist. restrs. and SS energy: -184.382 (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: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1313.488644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.488644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.816682 (E_RNA) where: Base-Base interactions energy: -676.316 where: short stacking energy: -289.667 Base-Backbone interact. energy: -3.305 local terms energy: -459.196317 where: bonds (distance) C4'-P energy: -109.848 bonds (distance) P-C4' energy: -130.901 flat angles C4'-P-C4' energy: -105.226 flat angles P-C4'-P energy: -72.868 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: -174.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1196.892608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.892608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.745201 (E_RNA) where: Base-Base interactions energy: -586.590 where: short stacking energy: -265.687 Base-Backbone interact. energy: -0.285 local terms energy: -426.870656 where: bonds (distance) C4'-P energy: -102.321 bonds (distance) P-C4' energy: -133.310 flat angles C4'-P-C4' energy: -111.186 flat angles P-C4'-P energy: -51.318 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: -183.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -2280.842033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.842033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.901551 (E_RNA) where: Base-Base interactions energy: -1364.624 where: short stacking energy: -637.277 Base-Backbone interact. energy: 0.213 local terms energy: -752.491373 where: bonds (distance) C4'-P energy: -143.787 bonds (distance) P-C4' energy: -129.116 flat angles C4'-P-C4' energy: -177.323 flat angles P-C4'-P energy: -113.686 tors. eta vs tors. theta energy: -188.579 Dist. restrs. and SS energy: -163.940 (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: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -2114.685744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.685744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.324112 (E_RNA) where: Base-Base interactions energy: -1277.300 where: short stacking energy: -578.362 Base-Backbone interact. energy: 1.351 local terms energy: -688.374611 where: bonds (distance) C4'-P energy: -140.261 bonds (distance) P-C4' energy: -138.180 flat angles C4'-P-C4' energy: -150.732 flat angles P-C4'-P energy: -102.262 tors. eta vs tors. theta energy: -156.940 Dist. restrs. and SS energy: -150.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1950.163479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.163479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.372458 (E_RNA) where: Base-Base interactions energy: -1136.747 where: short stacking energy: -505.862 Base-Backbone interact. energy: -3.606 local terms energy: -650.020038 where: bonds (distance) C4'-P energy: -134.671 bonds (distance) P-C4' energy: -142.606 flat angles C4'-P-C4' energy: -149.330 flat angles P-C4'-P energy: -95.875 tors. eta vs tors. theta energy: -127.537 Dist. restrs. and SS energy: -159.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1861.437185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.437185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.426684 (E_RNA) where: Base-Base interactions energy: -1025.312 where: short stacking energy: -512.113 Base-Backbone interact. energy: 1.929 local terms energy: -658.043196 where: bonds (distance) C4'-P energy: -128.562 bonds (distance) P-C4' energy: -120.742 flat angles C4'-P-C4' energy: -154.760 flat angles P-C4'-P energy: -107.716 tors. eta vs tors. theta energy: -146.264 Dist. restrs. and SS energy: -180.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1753.733947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.733947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.409281 (E_RNA) where: Base-Base interactions energy: -989.010 where: short stacking energy: -481.213 Base-Backbone interact. energy: 1.106 local terms energy: -584.505939 where: bonds (distance) C4'-P energy: -132.579 bonds (distance) P-C4' energy: -123.864 flat angles C4'-P-C4' energy: -121.450 flat angles P-C4'-P energy: -93.662 tors. eta vs tors. theta energy: -112.951 Dist. restrs. and SS energy: -181.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1654.306458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.306458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.428727 (E_RNA) where: Base-Base interactions energy: -890.023 where: short stacking energy: -430.319 Base-Backbone interact. energy: -1.971 local terms energy: -574.434133 where: bonds (distance) C4'-P energy: -131.559 bonds (distance) P-C4' energy: -129.680 flat angles C4'-P-C4' energy: -130.074 flat angles P-C4'-P energy: -72.033 tors. eta vs tors. theta energy: -111.087 Dist. restrs. and SS energy: -187.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1462.099903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.099903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.007024 (E_RNA) where: Base-Base interactions energy: -752.675 where: short stacking energy: -331.613 Base-Backbone interact. energy: -3.582 local terms energy: -521.750852 where: bonds (distance) C4'-P energy: -121.361 bonds (distance) P-C4' energy: -138.630 flat angles C4'-P-C4' energy: -133.466 flat angles P-C4'-P energy: -83.044 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: -184.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1385.784640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.784640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.683169 (E_RNA) where: Base-Base interactions energy: -721.712 where: short stacking energy: -321.020 Base-Backbone interact. energy: -1.258 local terms energy: -471.712832 where: bonds (distance) C4'-P energy: -116.479 bonds (distance) P-C4' energy: -115.512 flat angles C4'-P-C4' energy: -112.031 flat angles P-C4'-P energy: -74.458 tors. eta vs tors. theta energy: -53.233 Dist. restrs. and SS energy: -191.101 (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: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1271.667347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.667347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.021584 (E_RNA) where: Base-Base interactions energy: -634.134 where: short stacking energy: -300.034 Base-Backbone interact. energy: -1.403 local terms energy: -448.484611 where: bonds (distance) C4'-P energy: -126.148 bonds (distance) P-C4' energy: -103.346 flat angles C4'-P-C4' energy: -114.159 flat angles P-C4'-P energy: -66.511 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: -187.646 (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: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1154.482643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.482643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.188314 (E_RNA) where: Base-Base interactions energy: -573.848 where: short stacking energy: -257.176 Base-Backbone interact. energy: -5.280 local terms energy: -406.059373 where: bonds (distance) C4'-P energy: -102.014 bonds (distance) P-C4' energy: -104.766 flat angles C4'-P-C4' energy: -112.376 flat angles P-C4'-P energy: -65.504 tors. eta vs tors. theta energy: -21.401 Dist. restrs. and SS energy: -169.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -2327.285233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.285233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.219894 (E_RNA) where: Base-Base interactions energy: -1373.763 where: short stacking energy: -675.876 Base-Backbone interact. energy: 1.302 local terms energy: -784.759174 where: bonds (distance) C4'-P energy: -152.011 bonds (distance) P-C4' energy: -151.043 flat angles C4'-P-C4' energy: -154.558 flat angles P-C4'-P energy: -119.144 tors. eta vs tors. theta energy: -208.004 Dist. restrs. and SS energy: -170.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -2119.189573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.189573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.386794 (E_RNA) where: Base-Base interactions energy: -1258.196 where: short stacking energy: -607.911 Base-Backbone interact. energy: -2.891 local terms energy: -690.299749 where: bonds (distance) C4'-P energy: -123.028 bonds (distance) P-C4' energy: -137.187 flat angles C4'-P-C4' energy: -168.963 flat angles P-C4'-P energy: -105.685 tors. eta vs tors. theta energy: -155.437 Dist. restrs. and SS energy: -167.803 (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: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1943.158854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.158854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.269912 (E_RNA) where: Base-Base interactions energy: -1142.425 where: short stacking energy: -527.664 Base-Backbone interact. energy: -1.604 local terms energy: -642.241019 where: bonds (distance) C4'-P energy: -132.343 bonds (distance) P-C4' energy: -136.269 flat angles C4'-P-C4' energy: -154.526 flat angles P-C4'-P energy: -91.063 tors. eta vs tors. theta energy: -128.040 Dist. restrs. and SS energy: -156.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1868.509347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.509347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.924743 (E_RNA) where: Base-Base interactions energy: -1027.635 where: short stacking energy: -514.308 Base-Backbone interact. energy: 1.319 local terms energy: -663.609135 where: bonds (distance) C4'-P energy: -148.449 bonds (distance) P-C4' energy: -148.041 flat angles C4'-P-C4' energy: -145.833 flat angles P-C4'-P energy: -97.379 tors. eta vs tors. theta energy: -123.908 Dist. restrs. and SS energy: -178.585 (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: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1810.281541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.281541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.209288 (E_RNA) where: Base-Base interactions energy: -993.776 where: short stacking energy: -490.651 Base-Backbone interact. energy: -0.859 local terms energy: -643.573652 where: bonds (distance) C4'-P energy: -127.833 bonds (distance) P-C4' energy: -151.579 flat angles C4'-P-C4' energy: -145.131 flat angles P-C4'-P energy: -95.939 tors. eta vs tors. theta energy: -123.093 Dist. restrs. and SS energy: -172.072 (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: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1630.894190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.894190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.125742 (E_RNA) where: Base-Base interactions energy: -902.489 where: short stacking energy: -421.840 Base-Backbone interact. energy: -0.858 local terms energy: -533.778043 where: bonds (distance) C4'-P energy: -123.216 bonds (distance) P-C4' energy: -131.506 flat angles C4'-P-C4' energy: -137.668 flat angles P-C4'-P energy: -60.588 tors. eta vs tors. theta energy: -80.799 Dist. restrs. and SS energy: -193.768 (S_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: 34 Temperature: 1.200000 Total energy: -1462.657458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.657458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.670265 (E_RNA) where: Base-Base interactions energy: -770.607 where: short stacking energy: -341.908 Base-Backbone interact. energy: -3.105 local terms energy: -508.958713 where: bonds (distance) C4'-P energy: -115.233 bonds (distance) P-C4' energy: -127.070 flat angles C4'-P-C4' energy: -141.067 flat angles P-C4'-P energy: -69.594 tors. eta vs tors. theta energy: -55.994 Dist. restrs. and SS energy: -179.987 (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: 34 Temperature: 1.250000 Total energy: -1483.379693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.379693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.514095 (E_RNA) where: Base-Base interactions energy: -778.898 where: short stacking energy: -347.999 Base-Backbone interact. energy: 0.673 local terms energy: -511.289027 where: bonds (distance) C4'-P energy: -117.444 bonds (distance) P-C4' energy: -130.507 flat angles C4'-P-C4' energy: -122.487 flat angles P-C4'-P energy: -82.221 tors. eta vs tors. theta energy: -58.630 Dist. restrs. and SS energy: -193.866 (S_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: 34 Temperature: 1.300000 Total energy: -1248.290719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.290719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.695480 (E_RNA) where: Base-Base interactions energy: -643.480 where: short stacking energy: -327.043 Base-Backbone interact. energy: -0.414 local terms energy: -428.802139 where: bonds (distance) C4'-P energy: -116.902 bonds (distance) P-C4' energy: -99.501 flat angles C4'-P-C4' energy: -112.250 flat angles P-C4'-P energy: -54.239 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: -175.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1201.860588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.860588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.921500 (E_RNA) where: Base-Base interactions energy: -602.251 where: short stacking energy: -269.257 Base-Backbone interact. energy: 2.714 local terms energy: -417.383881 where: bonds (distance) C4'-P energy: -126.556 bonds (distance) P-C4' energy: -123.049 flat angles C4'-P-C4' energy: -84.440 flat angles P-C4'-P energy: -55.800 tors. eta vs tors. theta energy: -27.538 Dist. restrs. and SS energy: -184.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -2296.131570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.131570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.386186 (E_RNA) where: Base-Base interactions energy: -1361.273 where: short stacking energy: -677.090 Base-Backbone interact. energy: 0.240 local terms energy: -763.352872 where: bonds (distance) C4'-P energy: -151.568 bonds (distance) P-C4' energy: -149.512 flat angles C4'-P-C4' energy: -158.464 flat angles P-C4'-P energy: -101.220 tors. eta vs tors. theta energy: -202.589 Dist. restrs. and SS energy: -171.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -2179.117744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.117744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.936436 (E_RNA) where: Base-Base interactions energy: -1315.504 where: short stacking energy: -632.835 Base-Backbone interact. energy: -1.303 local terms energy: -712.129968 where: bonds (distance) C4'-P energy: -139.594 bonds (distance) P-C4' energy: -124.529 flat angles C4'-P-C4' energy: -166.944 flat angles P-C4'-P energy: -113.585 tors. eta vs tors. theta energy: -167.478 Dist. restrs. and SS energy: -150.181 (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: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -2000.231813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.231813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.421756 (E_RNA) where: Base-Base interactions energy: -1199.545 where: short stacking energy: -567.522 Base-Backbone interact. energy: -3.169 local terms energy: -647.707317 where: bonds (distance) C4'-P energy: -114.802 bonds (distance) P-C4' energy: -150.997 flat angles C4'-P-C4' energy: -148.856 flat angles P-C4'-P energy: -86.119 tors. eta vs tors. theta energy: -146.935 Dist. restrs. and SS energy: -149.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1897.553803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.553803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.163545 (E_RNA) where: Base-Base interactions energy: -1058.600 where: short stacking energy: -514.180 Base-Backbone interact. energy: -1.290 local terms energy: -658.274234 where: bonds (distance) C4'-P energy: -134.802 bonds (distance) P-C4' energy: -138.399 flat angles C4'-P-C4' energy: -146.501 flat angles P-C4'-P energy: -100.297 tors. eta vs tors. theta energy: -138.274 Dist. restrs. and SS energy: -179.390 (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: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1798.644345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.644345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.085734 (E_RNA) where: Base-Base interactions energy: -995.671 where: short stacking energy: -496.376 Base-Backbone interact. energy: -0.275 local terms energy: -627.140238 where: bonds (distance) C4'-P energy: -130.326 bonds (distance) P-C4' energy: -148.817 flat angles C4'-P-C4' energy: -144.140 flat angles P-C4'-P energy: -79.732 tors. eta vs tors. theta energy: -124.126 Dist. restrs. and SS energy: -175.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1701.073678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.073678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.807121 (E_RNA) where: Base-Base interactions energy: -976.762 where: short stacking energy: -444.197 Base-Backbone interact. energy: 1.637 local terms energy: -549.681344 where: bonds (distance) C4'-P energy: -109.598 bonds (distance) P-C4' energy: -121.882 flat angles C4'-P-C4' energy: -144.267 flat angles P-C4'-P energy: -82.630 tors. eta vs tors. theta energy: -91.304 Dist. restrs. and SS energy: -176.267 (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: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1469.493527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.493527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.218548 (E_RNA) where: Base-Base interactions energy: -773.183 where: short stacking energy: -353.202 Base-Backbone interact. energy: -0.621 local terms energy: -504.414506 where: bonds (distance) C4'-P energy: -121.107 bonds (distance) P-C4' energy: -129.010 flat angles C4'-P-C4' energy: -118.506 flat angles P-C4'-P energy: -77.836 tors. eta vs tors. theta energy: -57.956 Dist. restrs. and SS energy: -191.275 (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: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1484.813187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.813187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.901382 (E_RNA) where: Base-Base interactions energy: -807.099 where: short stacking energy: -380.025 Base-Backbone interact. energy: -2.689 local terms energy: -490.113539 where: bonds (distance) C4'-P energy: -117.641 bonds (distance) P-C4' energy: -111.158 flat angles C4'-P-C4' energy: -132.907 flat angles P-C4'-P energy: -64.161 tors. eta vs tors. theta energy: -64.247 Dist. restrs. and SS energy: -184.912 (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: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1269.467850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.467850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.989267 (E_RNA) where: Base-Base interactions energy: -655.039 where: short stacking energy: -286.043 Base-Backbone interact. energy: 3.030 local terms energy: -451.980447 where: bonds (distance) C4'-P energy: -121.735 bonds (distance) P-C4' energy: -131.841 flat angles C4'-P-C4' energy: -114.687 flat angles P-C4'-P energy: -70.057 tors. eta vs tors. theta energy: -13.660 Dist. restrs. and SS energy: -165.479 (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: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1166.356821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.356821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.192390 (E_RNA) where: Base-Base interactions energy: -597.384 where: short stacking energy: -256.553 Base-Backbone interact. energy: 1.374 local terms energy: -401.182347 where: bonds (distance) C4'-P energy: -104.591 bonds (distance) P-C4' energy: -112.331 flat angles C4'-P-C4' energy: -108.932 flat angles P-C4'-P energy: -56.654 tors. eta vs tors. theta energy: -18.674 Dist. restrs. and SS energy: -169.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -2290.188643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.188643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.853695 (E_RNA) where: Base-Base interactions energy: -1365.568 where: short stacking energy: -627.282 Base-Backbone interact. energy: 0.258 local terms energy: -762.543568 where: bonds (distance) C4'-P energy: -147.763 bonds (distance) P-C4' energy: -153.822 flat angles C4'-P-C4' energy: -161.820 flat angles P-C4'-P energy: -114.668 tors. eta vs tors. theta energy: -184.472 Dist. restrs. and SS energy: -162.335 (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: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -2189.346017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.346017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.324515 (E_RNA) where: Base-Base interactions energy: -1312.573 where: short stacking energy: -643.425 Base-Backbone interact. energy: -3.018 local terms energy: -708.733228 where: bonds (distance) C4'-P energy: -132.669 bonds (distance) P-C4' energy: -142.639 flat angles C4'-P-C4' energy: -148.043 flat angles P-C4'-P energy: -99.892 tors. eta vs tors. theta energy: -185.490 Dist. restrs. and SS energy: -165.022 (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: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -2004.821859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.821859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.723147 (E_RNA) where: Base-Base interactions energy: -1148.398 where: short stacking energy: -544.022 Base-Backbone interact. energy: -1.675 local terms energy: -702.649769 where: bonds (distance) C4'-P energy: -153.852 bonds (distance) P-C4' energy: -146.157 flat angles C4'-P-C4' energy: -147.569 flat angles P-C4'-P energy: -105.826 tors. eta vs tors. theta energy: -149.246 Dist. restrs. and SS energy: -152.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1920.047417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.047417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.936314 (E_RNA) where: Base-Base interactions energy: -1112.124 where: short stacking energy: -542.456 Base-Backbone interact. energy: 0.949 local terms energy: -619.761088 where: bonds (distance) C4'-P energy: -140.445 bonds (distance) P-C4' energy: -124.408 flat angles C4'-P-C4' energy: -142.591 flat angles P-C4'-P energy: -70.416 tors. eta vs tors. theta energy: -141.902 Dist. restrs. and SS energy: -189.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1805.374426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.374426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.606562 (E_RNA) where: Base-Base interactions energy: -1000.583 where: short stacking energy: -486.234 Base-Backbone interact. energy: 0.300 local terms energy: -617.323306 where: bonds (distance) C4'-P energy: -141.350 bonds (distance) P-C4' energy: -126.341 flat angles C4'-P-C4' energy: -137.022 flat angles P-C4'-P energy: -85.335 tors. eta vs tors. theta energy: -127.276 Dist. restrs. and SS energy: -187.768 (S_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: 36 Temperature: 1.150000 Total energy: -1666.624283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.624283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.286145 (E_RNA) where: Base-Base interactions energy: -906.143 where: short stacking energy: -413.088 Base-Backbone interact. energy: 0.077 local terms energy: -585.220757 where: bonds (distance) C4'-P energy: -133.703 bonds (distance) P-C4' energy: -133.374 flat angles C4'-P-C4' energy: -124.329 flat angles P-C4'-P energy: -99.788 tors. eta vs tors. theta energy: -94.027 Dist. restrs. and SS energy: -175.338 (S_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: 36 Temperature: 1.200000 Total energy: -1468.501137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.501137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.007254 (E_RNA) where: Base-Base interactions energy: -783.804 where: short stacking energy: -373.963 Base-Backbone interact. energy: -2.751 local terms energy: -500.452995 where: bonds (distance) C4'-P energy: -133.789 bonds (distance) P-C4' energy: -102.826 flat angles C4'-P-C4' energy: -122.610 flat angles P-C4'-P energy: -65.455 tors. eta vs tors. theta energy: -75.773 Dist. restrs. and SS energy: -181.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1448.904872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.904872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.135474 (E_RNA) where: Base-Base interactions energy: -762.546 where: short stacking energy: -369.173 Base-Backbone interact. energy: 3.046 local terms energy: -510.635853 where: bonds (distance) C4'-P energy: -135.616 bonds (distance) P-C4' energy: -114.797 flat angles C4'-P-C4' energy: -112.196 flat angles P-C4'-P energy: -64.222 tors. eta vs tors. theta energy: -83.805 Dist. restrs. and SS energy: -178.769 (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: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1324.379898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.379898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.811387 (E_RNA) where: Base-Base interactions energy: -714.601 where: short stacking energy: -306.514 Base-Backbone interact. energy: 1.632 local terms energy: -438.842469 where: bonds (distance) C4'-P energy: -115.885 bonds (distance) P-C4' energy: -104.392 flat angles C4'-P-C4' energy: -122.222 flat angles P-C4'-P energy: -60.703 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: -172.569 (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: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1196.022732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.022732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.474066 (E_RNA) where: Base-Base interactions energy: -605.276 where: short stacking energy: -276.799 Base-Backbone interact. energy: -0.306 local terms energy: -417.892287 where: bonds (distance) C4'-P energy: -123.541 bonds (distance) P-C4' energy: -106.277 flat angles C4'-P-C4' energy: -105.896 flat angles P-C4'-P energy: -59.700 tors. eta vs tors. theta energy: -22.479 Dist. restrs. and SS energy: -172.549 (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: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -2323.018638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.018638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.944284 (E_RNA) where: Base-Base interactions energy: -1409.022 where: short stacking energy: -671.675 Base-Backbone interact. energy: -2.605 local terms energy: -739.316836 where: bonds (distance) C4'-P energy: -148.230 bonds (distance) P-C4' energy: -124.778 flat angles C4'-P-C4' energy: -164.157 flat angles P-C4'-P energy: -110.429 tors. eta vs tors. theta energy: -191.723 Dist. restrs. and SS energy: -172.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -2228.923154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.923154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.360194 (E_RNA) where: Base-Base interactions energy: -1330.751 where: short stacking energy: -644.028 Base-Backbone interact. energy: -1.611 local terms energy: -735.997757 where: bonds (distance) C4'-P energy: -142.555 bonds (distance) P-C4' energy: -143.632 flat angles C4'-P-C4' energy: -152.314 flat angles P-C4'-P energy: -108.892 tors. eta vs tors. theta energy: -188.605 Dist. restrs. and SS energy: -160.563 (S_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: 37 Temperature: 1.000000 Total energy: -2040.494942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.494942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.323861 (E_RNA) where: Base-Base interactions energy: -1178.823 where: short stacking energy: -530.745 Base-Backbone interact. energy: -4.743 local terms energy: -704.758200 where: bonds (distance) C4'-P energy: -152.432 bonds (distance) P-C4' energy: -142.971 flat angles C4'-P-C4' energy: -162.985 flat angles P-C4'-P energy: -103.121 tors. eta vs tors. theta energy: -143.250 Dist. restrs. and SS energy: -152.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1943.730367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.730367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.539843 (E_RNA) where: Base-Base interactions energy: -1111.999 where: short stacking energy: -557.122 Base-Backbone interact. energy: -3.483 local terms energy: -640.058726 where: bonds (distance) C4'-P energy: -121.963 bonds (distance) P-C4' energy: -136.899 flat angles C4'-P-C4' energy: -139.341 flat angles P-C4'-P energy: -84.240 tors. eta vs tors. theta energy: -157.616 Dist. restrs. and SS energy: -188.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1872.053522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.053522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.401653 (E_RNA) where: Base-Base interactions energy: -1071.954 where: short stacking energy: -520.868 Base-Backbone interact. energy: 1.685 local terms energy: -622.131935 where: bonds (distance) C4'-P energy: -112.338 bonds (distance) P-C4' energy: -117.710 flat angles C4'-P-C4' energy: -151.956 flat angles P-C4'-P energy: -90.668 tors. eta vs tors. theta energy: -149.461 Dist. restrs. and SS energy: -179.652 (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: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1692.103991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.103991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.779024 (E_RNA) where: Base-Base interactions energy: -945.828 where: short stacking energy: -452.009 Base-Backbone interact. energy: -2.701 local terms energy: -561.250142 where: bonds (distance) C4'-P energy: -132.018 bonds (distance) P-C4' energy: -125.925 flat angles C4'-P-C4' energy: -126.776 flat angles P-C4'-P energy: -76.458 tors. eta vs tors. theta energy: -100.074 Dist. restrs. and SS energy: -182.325 (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: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1450.524621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.524621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.041987 (E_RNA) where: Base-Base interactions energy: -754.296 where: short stacking energy: -356.081 Base-Backbone interact. energy: -1.890 local terms energy: -504.855085 where: bonds (distance) C4'-P energy: -113.413 bonds (distance) P-C4' energy: -142.612 flat angles C4'-P-C4' energy: -124.048 flat angles P-C4'-P energy: -70.366 tors. eta vs tors. theta energy: -54.416 Dist. restrs. and SS energy: -189.483 (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: 37 Temperature: 1.250000 Total energy: -1392.835230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.835230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.762013 (E_RNA) where: Base-Base interactions energy: -714.601 where: short stacking energy: -340.073 Base-Backbone interact. energy: 0.866 local terms energy: -501.027098 where: bonds (distance) C4'-P energy: -127.755 bonds (distance) P-C4' energy: -115.961 flat angles C4'-P-C4' energy: -123.136 flat angles P-C4'-P energy: -69.427 tors. eta vs tors. theta energy: -64.747 Dist. restrs. and SS energy: -178.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1290.770041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.770041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.118491 (E_RNA) where: Base-Base interactions energy: -669.890 where: short stacking energy: -295.679 Base-Backbone interact. energy: 9.515 local terms energy: -448.744148 where: bonds (distance) C4'-P energy: -116.271 bonds (distance) P-C4' energy: -111.609 flat angles C4'-P-C4' energy: -107.449 flat angles P-C4'-P energy: -70.180 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: -181.652 (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: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1150.758196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.758196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.490236 (E_RNA) where: Base-Base interactions energy: -566.010 where: short stacking energy: -235.528 Base-Backbone interact. energy: 12.287 local terms energy: -413.767094 where: bonds (distance) C4'-P energy: -113.722 bonds (distance) P-C4' energy: -129.553 flat angles C4'-P-C4' energy: -101.085 flat angles P-C4'-P energy: -54.679 tors. eta vs tors. theta energy: -14.728 Dist. restrs. and SS energy: -183.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -2321.219201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.219201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.682271 (E_RNA) where: Base-Base interactions energy: -1374.668 where: short stacking energy: -657.608 Base-Backbone interact. energy: -2.953 local terms energy: -773.061713 where: bonds (distance) C4'-P energy: -145.167 bonds (distance) P-C4' energy: -158.155 flat angles C4'-P-C4' energy: -170.560 flat angles P-C4'-P energy: -114.963 tors. eta vs tors. theta energy: -184.217 Dist. restrs. and SS energy: -170.537 (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: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -2208.404042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.404042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.942975 (E_RNA) where: Base-Base interactions energy: -1337.473 where: short stacking energy: -645.937 Base-Backbone interact. energy: -2.368 local terms energy: -712.102689 where: bonds (distance) C4'-P energy: -141.626 bonds (distance) P-C4' energy: -140.118 flat angles C4'-P-C4' energy: -150.585 flat angles P-C4'-P energy: -95.552 tors. eta vs tors. theta energy: -184.221 Dist. restrs. and SS energy: -156.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -2030.966401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.966401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.630702 (E_RNA) where: Base-Base interactions energy: -1224.650 where: short stacking energy: -543.834 Base-Backbone interact. energy: -5.227 local terms energy: -651.753438 where: bonds (distance) C4'-P energy: -115.788 bonds (distance) P-C4' energy: -143.150 flat angles C4'-P-C4' energy: -147.813 flat angles P-C4'-P energy: -101.070 tors. eta vs tors. theta energy: -143.933 Dist. restrs. and SS energy: -149.336 (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: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1925.926793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.926793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.979103 (E_RNA) where: Base-Base interactions energy: -1084.625 where: short stacking energy: -519.326 Base-Backbone interact. energy: -0.348 local terms energy: -653.006732 where: bonds (distance) C4'-P energy: -136.394 bonds (distance) P-C4' energy: -135.129 flat angles C4'-P-C4' energy: -139.747 flat angles P-C4'-P energy: -99.173 tors. eta vs tors. theta energy: -142.564 Dist. restrs. and SS energy: -187.948 (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: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1856.517125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.517125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.741964 (E_RNA) where: Base-Base interactions energy: -1047.729 where: short stacking energy: -469.552 Base-Backbone interact. energy: -2.299 local terms energy: -623.714332 where: bonds (distance) C4'-P energy: -136.907 bonds (distance) P-C4' energy: -137.183 flat angles C4'-P-C4' energy: -137.205 flat angles P-C4'-P energy: -97.613 tors. eta vs tors. theta energy: -114.806 Dist. restrs. and SS energy: -182.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1715.017080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.017080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.165931 (E_RNA) where: Base-Base interactions energy: -977.875 where: short stacking energy: -443.651 Base-Backbone interact. energy: -2.581 local terms energy: -559.709557 where: bonds (distance) C4'-P energy: -110.102 bonds (distance) P-C4' energy: -131.433 flat angles C4'-P-C4' energy: -126.151 flat angles P-C4'-P energy: -86.207 tors. eta vs tors. theta energy: -105.816 Dist. restrs. and SS energy: -174.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1477.342077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.342077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.060858 (E_RNA) where: Base-Base interactions energy: -757.020 where: short stacking energy: -359.027 Base-Backbone interact. energy: -2.522 local terms energy: -530.519345 where: bonds (distance) C4'-P energy: -106.954 bonds (distance) P-C4' energy: -140.645 flat angles C4'-P-C4' energy: -138.944 flat angles P-C4'-P energy: -80.484 tors. eta vs tors. theta energy: -63.492 Dist. restrs. and SS energy: -187.281 (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: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1433.700123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.700123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.944396 (E_RNA) where: Base-Base interactions energy: -756.465 where: short stacking energy: -339.662 Base-Backbone interact. energy: -2.466 local terms energy: -492.013772 where: bonds (distance) C4'-P energy: -103.072 bonds (distance) P-C4' energy: -120.849 flat angles C4'-P-C4' energy: -140.339 flat angles P-C4'-P energy: -69.289 tors. eta vs tors. theta energy: -58.465 Dist. restrs. and SS energy: -182.756 (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: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1264.560834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.560834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.456815 (E_RNA) where: Base-Base interactions energy: -631.400 where: short stacking energy: -286.064 Base-Backbone interact. energy: 4.237 local terms energy: -451.294002 where: bonds (distance) C4'-P energy: -123.125 bonds (distance) P-C4' energy: -123.616 flat angles C4'-P-C4' energy: -117.025 flat angles P-C4'-P energy: -62.192 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: -186.104 (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: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1207.574561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.574561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.032466 (E_RNA) where: Base-Base interactions energy: -628.802 where: short stacking energy: -278.413 Base-Backbone interact. energy: 6.041 local terms energy: -392.271089 where: bonds (distance) C4'-P energy: -90.284 bonds (distance) P-C4' energy: -113.821 flat angles C4'-P-C4' energy: -98.594 flat angles P-C4'-P energy: -73.381 tors. eta vs tors. theta energy: -16.192 Dist. restrs. and SS energy: -192.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -2319.797944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.797944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.022149 (E_RNA) where: Base-Base interactions energy: -1394.851 where: short stacking energy: -667.961 Base-Backbone interact. energy: -1.552 local terms energy: -753.618809 where: bonds (distance) C4'-P energy: -139.263 bonds (distance) P-C4' energy: -153.347 flat angles C4'-P-C4' energy: -161.997 flat angles P-C4'-P energy: -105.949 tors. eta vs tors. theta energy: -193.062 Dist. restrs. and SS energy: -169.776 (S_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: 39 Temperature: 0.950000 Total energy: -2214.699125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.699125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.055633 (E_RNA) where: Base-Base interactions energy: -1356.467 where: short stacking energy: -659.388 Base-Backbone interact. energy: 1.525 local terms energy: -700.113686 where: bonds (distance) C4'-P energy: -128.113 bonds (distance) P-C4' energy: -122.873 flat angles C4'-P-C4' energy: -157.712 flat angles P-C4'-P energy: -105.264 tors. eta vs tors. theta energy: -186.152 Dist. restrs. and SS energy: -159.643 (S_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: 39 Temperature: 1.000000 Total energy: -2024.072795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.072795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.010464 (E_RNA) where: Base-Base interactions energy: -1191.631 where: short stacking energy: -552.867 Base-Backbone interact. energy: -1.216 local terms energy: -679.164281 where: bonds (distance) C4'-P energy: -144.586 bonds (distance) P-C4' energy: -132.655 flat angles C4'-P-C4' energy: -156.035 flat angles P-C4'-P energy: -96.495 tors. eta vs tors. theta energy: -149.394 Dist. restrs. and SS energy: -152.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1943.168763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.168763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.258833 (E_RNA) where: Base-Base interactions energy: -1092.130 where: short stacking energy: -545.242 Base-Backbone interact. energy: -1.510 local terms energy: -669.619574 where: bonds (distance) C4'-P energy: -143.762 bonds (distance) P-C4' energy: -131.456 flat angles C4'-P-C4' energy: -159.126 flat angles P-C4'-P energy: -88.229 tors. eta vs tors. theta energy: -147.047 Dist. restrs. and SS energy: -179.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1827.945604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.945604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.683396 (E_RNA) where: Base-Base interactions energy: -1007.549 where: short stacking energy: -473.312 Base-Backbone interact. energy: -4.112 local terms energy: -626.022009 where: bonds (distance) C4'-P energy: -127.315 bonds (distance) P-C4' energy: -132.606 flat angles C4'-P-C4' energy: -148.888 flat angles P-C4'-P energy: -99.083 tors. eta vs tors. theta energy: -118.131 Dist. restrs. and SS energy: -190.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1662.752999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.752999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.526766 (E_RNA) where: Base-Base interactions energy: -895.878 where: short stacking energy: -439.907 Base-Backbone interact. energy: -1.993 local terms energy: -584.655878 where: bonds (distance) C4'-P energy: -121.159 bonds (distance) P-C4' energy: -127.742 flat angles C4'-P-C4' energy: -134.364 flat angles P-C4'-P energy: -96.865 tors. eta vs tors. theta energy: -104.525 Dist. restrs. and SS energy: -180.226 (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: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1482.825344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.825344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.246071 (E_RNA) where: Base-Base interactions energy: -817.276 where: short stacking energy: -399.309 Base-Backbone interact. energy: -3.379 local terms energy: -484.591530 where: bonds (distance) C4'-P energy: -101.582 bonds (distance) P-C4' energy: -109.903 flat angles C4'-P-C4' energy: -112.025 flat angles P-C4'-P energy: -82.839 tors. eta vs tors. theta energy: -78.242 Dist. restrs. and SS energy: -177.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1426.861631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.861631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.619253 (E_RNA) where: Base-Base interactions energy: -730.964 where: short stacking energy: -330.830 Base-Backbone interact. energy: 0.285 local terms energy: -514.940324 where: bonds (distance) C4'-P energy: -108.857 bonds (distance) P-C4' energy: -141.701 flat angles C4'-P-C4' energy: -114.940 flat angles P-C4'-P energy: -92.972 tors. eta vs tors. theta energy: -56.470 Dist. restrs. and SS energy: -181.242 (S_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: 39 Temperature: 1.300000 Total energy: -1271.581887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.581887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.772169 (E_RNA) where: Base-Base interactions energy: -644.547 where: short stacking energy: -295.018 Base-Backbone interact. energy: -0.284 local terms energy: -445.941748 where: bonds (distance) C4'-P energy: -118.798 bonds (distance) P-C4' energy: -110.187 flat angles C4'-P-C4' energy: -102.661 flat angles P-C4'-P energy: -83.045 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: -180.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1164.523825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.523825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.833235 (E_RNA) where: Base-Base interactions energy: -565.146 where: short stacking energy: -250.586 Base-Backbone interact. energy: 3.649 local terms energy: -419.335930 where: bonds (distance) C4'-P energy: -115.340 bonds (distance) P-C4' energy: -104.953 flat angles C4'-P-C4' energy: -108.217 flat angles P-C4'-P energy: -68.095 tors. eta vs tors. theta energy: -22.731 Dist. restrs. and SS energy: -183.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -2291.869801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.869801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.815587 (E_RNA) where: Base-Base interactions energy: -1355.296 where: short stacking energy: -637.441 Base-Backbone interact. energy: -4.013 local terms energy: -752.506953 where: bonds (distance) C4'-P energy: -146.838 bonds (distance) P-C4' energy: -161.321 flat angles C4'-P-C4' energy: -152.965 flat angles P-C4'-P energy: -109.195 tors. eta vs tors. theta energy: -182.187 Dist. restrs. and SS energy: -180.054 (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: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -2219.783271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.783271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.791976 (E_RNA) where: Base-Base interactions energy: -1345.088 where: short stacking energy: -667.599 Base-Backbone interact. energy: -2.255 local terms energy: -715.448745 where: bonds (distance) C4'-P energy: -136.807 bonds (distance) P-C4' energy: -139.181 flat angles C4'-P-C4' energy: -140.453 flat angles P-C4'-P energy: -112.913 tors. eta vs tors. theta energy: -186.095 Dist. restrs. and SS energy: -156.991 (S_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: 40 Temperature: 1.000000 Total energy: -2023.353979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.353979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.077020 (E_RNA) where: Base-Base interactions energy: -1213.794 where: short stacking energy: -576.892 Base-Backbone interact. energy: -3.900 local terms energy: -653.382777 where: bonds (distance) C4'-P energy: -137.355 bonds (distance) P-C4' energy: -132.383 flat angles C4'-P-C4' energy: -145.554 flat angles P-C4'-P energy: -94.569 tors. eta vs tors. theta energy: -143.522 Dist. restrs. and SS energy: -152.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1966.364963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.364963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.849266 (E_RNA) where: Base-Base interactions energy: -1081.973 where: short stacking energy: -542.609 Base-Backbone interact. energy: -1.751 local terms energy: -699.125489 where: bonds (distance) C4'-P energy: -123.587 bonds (distance) P-C4' energy: -149.477 flat angles C4'-P-C4' energy: -154.816 flat angles P-C4'-P energy: -103.607 tors. eta vs tors. theta energy: -167.639 Dist. restrs. and SS energy: -183.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1801.571532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.571532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.526497 (E_RNA) where: Base-Base interactions energy: -1041.527 where: short stacking energy: -483.845 Base-Backbone interact. energy: -3.308 local terms energy: -574.692017 where: bonds (distance) C4'-P energy: -126.045 bonds (distance) P-C4' energy: -126.520 flat angles C4'-P-C4' energy: -132.424 flat angles P-C4'-P energy: -74.759 tors. eta vs tors. theta energy: -114.944 Dist. restrs. and SS energy: -182.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1698.465411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.465411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.424868 (E_RNA) where: Base-Base interactions energy: -941.261 where: short stacking energy: -438.621 Base-Backbone interact. energy: 0.007 local terms energy: -569.171095 where: bonds (distance) C4'-P energy: -121.399 bonds (distance) P-C4' energy: -136.285 flat angles C4'-P-C4' energy: -131.640 flat angles P-C4'-P energy: -75.954 tors. eta vs tors. theta energy: -103.892 Dist. restrs. and SS energy: -188.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1506.798537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.798537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.822675 (E_RNA) where: Base-Base interactions energy: -779.442 where: short stacking energy: -358.815 Base-Backbone interact. energy: -0.796 local terms energy: -544.584532 where: bonds (distance) C4'-P energy: -119.055 bonds (distance) P-C4' energy: -138.635 flat angles C4'-P-C4' energy: -124.200 flat angles P-C4'-P energy: -94.144 tors. eta vs tors. theta energy: -68.551 Dist. restrs. and SS energy: -181.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1457.526005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.526005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.396382 (E_RNA) where: Base-Base interactions energy: -782.558 where: short stacking energy: -370.940 Base-Backbone interact. energy: 2.387 local terms energy: -485.224969 where: bonds (distance) C4'-P energy: -105.841 bonds (distance) P-C4' energy: -126.432 flat angles C4'-P-C4' energy: -113.174 flat angles P-C4'-P energy: -61.981 tors. eta vs tors. theta energy: -77.796 Dist. restrs. and SS energy: -192.130 (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: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1240.129321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.129321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.125749 (E_RNA) where: Base-Base interactions energy: -632.898 where: short stacking energy: -292.598 Base-Backbone interact. energy: -4.351 local terms energy: -421.876750 where: bonds (distance) C4'-P energy: -132.284 bonds (distance) P-C4' energy: -118.767 flat angles C4'-P-C4' energy: -87.642 flat angles P-C4'-P energy: -56.388 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: -181.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1246.089715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.089715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.393286 (E_RNA) where: Base-Base interactions energy: -642.403 where: short stacking energy: -310.167 Base-Backbone interact. energy: -4.002 local terms energy: -423.987451 where: bonds (distance) C4'-P energy: -113.881 bonds (distance) P-C4' energy: -135.431 flat angles C4'-P-C4' energy: -101.971 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: -175.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -2282.398384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.398384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.809116 (E_RNA) where: Base-Base interactions energy: -1383.471 where: short stacking energy: -678.438 Base-Backbone interact. energy: -3.055 local terms energy: -726.282928 where: bonds (distance) C4'-P energy: -152.465 bonds (distance) P-C4' energy: -136.144 flat angles C4'-P-C4' energy: -146.442 flat angles P-C4'-P energy: -104.474 tors. eta vs tors. theta energy: -186.759 Dist. restrs. and SS energy: -169.589 (S_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: 41 Temperature: 0.950000 Total energy: -2252.259671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.259671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.064231 (E_RNA) where: Base-Base interactions energy: -1368.780 where: short stacking energy: -653.289 Base-Backbone interact. energy: -3.702 local terms energy: -722.582192 where: bonds (distance) C4'-P energy: -132.733 bonds (distance) P-C4' energy: -156.988 flat angles C4'-P-C4' energy: -138.987 flat angles P-C4'-P energy: -106.281 tors. eta vs tors. theta energy: -187.594 Dist. restrs. and SS energy: -157.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1960.141457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.141457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.715563 (E_RNA) where: Base-Base interactions energy: -1169.574 where: short stacking energy: -535.330 Base-Backbone interact. energy: -1.906 local terms energy: -635.235064 where: bonds (distance) C4'-P energy: -134.442 bonds (distance) P-C4' energy: -120.637 flat angles C4'-P-C4' energy: -153.958 flat angles P-C4'-P energy: -85.979 tors. eta vs tors. theta energy: -140.219 Dist. restrs. and SS energy: -153.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1943.379992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.379992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.517929 (E_RNA) where: Base-Base interactions energy: -1099.942 where: short stacking energy: -547.700 Base-Backbone interact. energy: -2.363 local terms energy: -655.212024 where: bonds (distance) C4'-P energy: -134.637 bonds (distance) P-C4' energy: -140.551 flat angles C4'-P-C4' energy: -137.524 flat angles P-C4'-P energy: -91.852 tors. eta vs tors. theta energy: -150.648 Dist. restrs. and SS energy: -185.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1832.966750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.966750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.484471 (E_RNA) where: Base-Base interactions energy: -1039.163 where: short stacking energy: -480.774 Base-Backbone interact. energy: -1.376 local terms energy: -612.945792 where: bonds (distance) C4'-P energy: -126.380 bonds (distance) P-C4' energy: -138.261 flat angles C4'-P-C4' energy: -154.293 flat angles P-C4'-P energy: -80.808 tors. eta vs tors. theta energy: -113.204 Dist. restrs. and SS energy: -179.482 (S_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: 41 Temperature: 1.150000 Total energy: -1703.119875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.119875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.512850 (E_RNA) where: Base-Base interactions energy: -923.858 where: short stacking energy: -441.540 Base-Backbone interact. energy: -3.106 local terms energy: -583.549159 where: bonds (distance) C4'-P energy: -127.622 bonds (distance) P-C4' energy: -136.560 flat angles C4'-P-C4' energy: -122.396 flat angles P-C4'-P energy: -91.379 tors. eta vs tors. theta energy: -105.592 Dist. restrs. and SS energy: -192.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1506.132448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.132448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.905831 (E_RNA) where: Base-Base interactions energy: -793.781 where: short stacking energy: -374.066 Base-Backbone interact. energy: 3.419 local terms energy: -528.543134 where: bonds (distance) C4'-P energy: -136.314 bonds (distance) P-C4' energy: -120.420 flat angles C4'-P-C4' energy: -127.886 flat angles P-C4'-P energy: -70.579 tors. eta vs tors. theta energy: -73.344 Dist. restrs. and SS energy: -187.227 (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: 41 Temperature: 1.250000 Total energy: -1472.437795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.437795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.170683 (E_RNA) where: Base-Base interactions energy: -762.351 where: short stacking energy: -369.884 Base-Backbone interact. energy: -1.436 local terms energy: -538.383480 where: bonds (distance) C4'-P energy: -119.048 bonds (distance) P-C4' energy: -134.404 flat angles C4'-P-C4' energy: -116.879 flat angles P-C4'-P energy: -101.415 tors. eta vs tors. theta energy: -66.637 Dist. restrs. and SS energy: -170.267 (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: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1244.616834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.616834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.533681 (E_RNA) where: Base-Base interactions energy: -609.805 where: short stacking energy: -296.782 Base-Backbone interact. energy: 2.915 local terms energy: -463.644283 where: bonds (distance) C4'-P energy: -115.755 bonds (distance) P-C4' energy: -119.700 flat angles C4'-P-C4' energy: -120.994 flat angles P-C4'-P energy: -81.602 tors. eta vs tors. theta energy: -25.593 Dist. restrs. and SS energy: -174.083 (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: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1189.068439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.068439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.351060 (E_RNA) where: Base-Base interactions energy: -594.707 where: short stacking energy: -285.781 Base-Backbone interact. energy: 0.857 local terms energy: -430.501507 where: bonds (distance) C4'-P energy: -109.112 bonds (distance) P-C4' energy: -125.086 flat angles C4'-P-C4' energy: -94.780 flat angles P-C4'-P energy: -64.181 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: -164.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -2314.775957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.775957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.339132 (E_RNA) where: Base-Base interactions energy: -1386.760 where: short stacking energy: -665.757 Base-Backbone interact. energy: 0.577 local terms energy: -753.156224 where: bonds (distance) C4'-P energy: -144.684 bonds (distance) P-C4' energy: -153.147 flat angles C4'-P-C4' energy: -157.449 flat angles P-C4'-P energy: -108.728 tors. eta vs tors. theta energy: -189.149 Dist. restrs. and SS energy: -175.437 (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: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -2251.158498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.158498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.438565 (E_RNA) where: Base-Base interactions energy: -1384.579 where: short stacking energy: -646.639 Base-Backbone interact. energy: -0.123 local terms energy: -707.737143 where: bonds (distance) C4'-P energy: -140.109 bonds (distance) P-C4' energy: -134.669 flat angles C4'-P-C4' energy: -157.407 flat angles P-C4'-P energy: -104.953 tors. eta vs tors. theta energy: -170.600 Dist. restrs. and SS energy: -158.720 (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: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -2025.650265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.650265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.140446 (E_RNA) where: Base-Base interactions energy: -1173.218 where: short stacking energy: -584.439 Base-Backbone interact. energy: -5.350 local terms energy: -663.572361 where: bonds (distance) C4'-P energy: -127.017 bonds (distance) P-C4' energy: -133.859 flat angles C4'-P-C4' energy: -145.655 flat angles P-C4'-P energy: -96.530 tors. eta vs tors. theta energy: -160.510 Dist. restrs. and SS energy: -183.510 (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: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1878.920407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.920407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.838045 (E_RNA) where: Base-Base interactions energy: -1089.609 where: short stacking energy: -490.056 Base-Backbone interact. energy: 1.557 local terms energy: -636.785818 where: bonds (distance) C4'-P energy: -129.684 bonds (distance) P-C4' energy: -140.077 flat angles C4'-P-C4' energy: -144.262 flat angles P-C4'-P energy: -84.795 tors. eta vs tors. theta energy: -137.968 Dist. restrs. and SS energy: -154.082 (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: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1774.376176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.376176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.353358 (E_RNA) where: Base-Base interactions energy: -1000.397 where: short stacking energy: -487.660 Base-Backbone interact. energy: -3.190 local terms energy: -584.766305 where: bonds (distance) C4'-P energy: -106.258 bonds (distance) P-C4' energy: -126.631 flat angles C4'-P-C4' energy: -128.484 flat angles P-C4'-P energy: -91.223 tors. eta vs tors. theta energy: -132.171 Dist. restrs. and SS energy: -186.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1652.040018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.040018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.450251 (E_RNA) where: Base-Base interactions energy: -906.743 where: short stacking energy: -430.186 Base-Backbone interact. energy: 1.461 local terms energy: -571.168955 where: bonds (distance) C4'-P energy: -125.180 bonds (distance) P-C4' energy: -143.711 flat angles C4'-P-C4' energy: -126.235 flat angles P-C4'-P energy: -94.893 tors. eta vs tors. theta energy: -81.150 Dist. restrs. and SS energy: -175.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1597.286570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.286570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.714302 (E_RNA) where: Base-Base interactions energy: -876.189 where: short stacking energy: -415.884 Base-Backbone interact. energy: -1.794 local terms energy: -539.730990 where: bonds (distance) C4'-P energy: -127.767 bonds (distance) P-C4' energy: -109.151 flat angles C4'-P-C4' energy: -131.981 flat angles P-C4'-P energy: -78.772 tors. eta vs tors. theta energy: -92.060 Dist. restrs. and SS energy: -179.572 (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: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1447.468143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.468143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.895324 (E_RNA) where: Base-Base interactions energy: -756.030 where: short stacking energy: -333.803 Base-Backbone interact. energy: -4.064 local terms energy: -506.802162 where: bonds (distance) C4'-P energy: -116.598 bonds (distance) P-C4' energy: -134.593 flat angles C4'-P-C4' energy: -122.692 flat angles P-C4'-P energy: -79.423 tors. eta vs tors. theta energy: -53.496 Dist. restrs. and SS energy: -180.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1271.415968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.415968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.037016 (E_RNA) where: Base-Base interactions energy: -681.375 where: short stacking energy: -312.362 Base-Backbone interact. energy: 1.321 local terms energy: -411.983059 where: bonds (distance) C4'-P energy: -115.264 bonds (distance) P-C4' energy: -112.691 flat angles C4'-P-C4' energy: -104.877 flat angles P-C4'-P energy: -45.835 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: -179.379 (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: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1214.640899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.640899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.118693 (E_RNA) where: Base-Base interactions energy: -601.492 where: short stacking energy: -273.938 Base-Backbone interact. energy: 0.659 local terms energy: -436.285824 where: bonds (distance) C4'-P energy: -139.012 bonds (distance) P-C4' energy: -106.953 flat angles C4'-P-C4' energy: -104.839 flat angles P-C4'-P energy: -65.103 tors. eta vs tors. theta energy: -20.379 Dist. restrs. and SS energy: -177.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -2309.726315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.726315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.152183 (E_RNA) where: Base-Base interactions energy: -1401.784 where: short stacking energy: -660.468 Base-Backbone interact. energy: -1.663 local terms energy: -743.705239 where: bonds (distance) C4'-P energy: -141.285 bonds (distance) P-C4' energy: -150.750 flat angles C4'-P-C4' energy: -163.534 flat angles P-C4'-P energy: -103.826 tors. eta vs tors. theta energy: -184.310 Dist. restrs. and SS energy: -162.574 (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: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -2237.832425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.832425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.724767 (E_RNA) where: Base-Base interactions energy: -1365.724 where: short stacking energy: -666.000 Base-Backbone interact. energy: 0.306 local terms energy: -716.306810 where: bonds (distance) C4'-P energy: -124.349 bonds (distance) P-C4' energy: -136.752 flat angles C4'-P-C4' energy: -163.204 flat angles P-C4'-P energy: -102.631 tors. eta vs tors. theta energy: -189.371 Dist. restrs. and SS energy: -156.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -2050.982278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.982278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.789220 (E_RNA) where: Base-Base interactions energy: -1172.027 where: short stacking energy: -581.354 Base-Backbone interact. energy: -2.759 local terms energy: -695.002425 where: bonds (distance) C4'-P energy: -140.436 bonds (distance) P-C4' energy: -136.581 flat angles C4'-P-C4' energy: -155.813 flat angles P-C4'-P energy: -101.302 tors. eta vs tors. theta energy: -160.871 Dist. restrs. and SS energy: -181.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1873.262285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.262285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.020671 (E_RNA) where: Base-Base interactions energy: -1092.230 where: short stacking energy: -514.612 Base-Backbone interact. energy: -2.874 local terms energy: -619.916991 where: bonds (distance) C4'-P energy: -113.788 bonds (distance) P-C4' energy: -131.299 flat angles C4'-P-C4' energy: -143.346 flat angles P-C4'-P energy: -83.254 tors. eta vs tors. theta energy: -148.230 Dist. restrs. and SS energy: -158.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1831.650942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.650942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.457926 (E_RNA) where: Base-Base interactions energy: -1027.616 where: short stacking energy: -502.067 Base-Backbone interact. energy: 0.755 local terms energy: -622.596608 where: bonds (distance) C4'-P energy: -124.178 bonds (distance) P-C4' energy: -140.619 flat angles C4'-P-C4' energy: -148.904 flat angles P-C4'-P energy: -82.767 tors. eta vs tors. theta energy: -126.128 Dist. restrs. and SS energy: -182.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1612.936732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.936732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.298657 (E_RNA) where: Base-Base interactions energy: -885.209 where: short stacking energy: -418.100 Base-Backbone interact. energy: -0.646 local terms energy: -551.443914 where: bonds (distance) C4'-P energy: -130.647 bonds (distance) P-C4' energy: -117.569 flat angles C4'-P-C4' energy: -122.915 flat angles P-C4'-P energy: -78.009 tors. eta vs tors. theta energy: -102.305 Dist. restrs. and SS energy: -175.638 (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: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1597.574802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.574802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.219347 (E_RNA) where: Base-Base interactions energy: -850.663 where: short stacking energy: -369.030 Base-Backbone interact. energy: -0.863 local terms energy: -561.693219 where: bonds (distance) C4'-P energy: -119.046 bonds (distance) P-C4' energy: -127.167 flat angles C4'-P-C4' energy: -119.165 flat angles P-C4'-P energy: -95.278 tors. eta vs tors. theta energy: -101.037 Dist. restrs. and SS energy: -184.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1438.908519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.908519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.717741 (E_RNA) where: Base-Base interactions energy: -767.712 where: short stacking energy: -341.788 Base-Backbone interact. energy: -1.231 local terms energy: -493.774636 where: bonds (distance) C4'-P energy: -117.179 bonds (distance) P-C4' energy: -144.120 flat angles C4'-P-C4' energy: -122.816 flat angles P-C4'-P energy: -58.805 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: -176.191 (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: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1272.755267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.755267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.782061 (E_RNA) where: Base-Base interactions energy: -654.214 where: short stacking energy: -290.380 Base-Backbone interact. energy: 8.694 local terms energy: -441.262223 where: bonds (distance) C4'-P energy: -118.555 bonds (distance) P-C4' energy: -113.457 flat angles C4'-P-C4' energy: -106.455 flat angles P-C4'-P energy: -63.559 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: -185.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1239.331151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.331151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.626005 (E_RNA) where: Base-Base interactions energy: -598.004 where: short stacking energy: -261.681 Base-Backbone interact. energy: -1.435 local terms energy: -462.187457 where: bonds (distance) C4'-P energy: -121.855 bonds (distance) P-C4' energy: -124.518 flat angles C4'-P-C4' energy: -114.772 flat angles P-C4'-P energy: -65.296 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: -177.705 (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: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -2327.327291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.327291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.647397 (E_RNA) where: Base-Base interactions energy: -1417.084 where: short stacking energy: -680.750 Base-Backbone interact. energy: -4.826 local terms energy: -743.737165 where: bonds (distance) C4'-P energy: -145.601 bonds (distance) P-C4' energy: -128.403 flat angles C4'-P-C4' energy: -157.336 flat angles P-C4'-P energy: -111.257 tors. eta vs tors. theta energy: -201.139 Dist. restrs. and SS energy: -161.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -2212.534982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.534982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.600338 (E_RNA) where: Base-Base interactions energy: -1344.915 where: short stacking energy: -629.929 Base-Backbone interact. energy: -1.163 local terms energy: -709.521970 where: bonds (distance) C4'-P energy: -128.752 bonds (distance) P-C4' energy: -138.727 flat angles C4'-P-C4' energy: -160.389 flat angles P-C4'-P energy: -101.300 tors. eta vs tors. theta energy: -180.354 Dist. restrs. and SS energy: -156.935 (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: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -2045.549604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.549604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.205668 (E_RNA) where: Base-Base interactions energy: -1172.645 where: short stacking energy: -575.827 Base-Backbone interact. energy: 3.451 local terms energy: -689.011676 where: bonds (distance) C4'-P energy: -132.551 bonds (distance) P-C4' energy: -139.618 flat angles C4'-P-C4' energy: -144.084 flat angles P-C4'-P energy: -101.548 tors. eta vs tors. theta energy: -171.211 Dist. restrs. and SS energy: -187.344 (S_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: 44 Temperature: 1.050000 Total energy: -1871.930667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.930667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.850757 (E_RNA) where: Base-Base interactions energy: -1095.379 where: short stacking energy: -508.436 Base-Backbone interact. energy: 6.678 local terms energy: -628.149320 where: bonds (distance) C4'-P energy: -137.470 bonds (distance) P-C4' energy: -129.888 flat angles C4'-P-C4' energy: -152.574 flat angles P-C4'-P energy: -102.403 tors. eta vs tors. theta energy: -105.815 Dist. restrs. and SS energy: -155.080 (S_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: 44 Temperature: 1.100000 Total energy: -1804.325583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.325583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.032198 (E_RNA) where: Base-Base interactions energy: -1029.079 where: short stacking energy: -488.158 Base-Backbone interact. energy: -1.596 local terms energy: -595.357476 where: bonds (distance) C4'-P energy: -134.667 bonds (distance) P-C4' energy: -137.243 flat angles C4'-P-C4' energy: -127.124 flat angles P-C4'-P energy: -80.044 tors. eta vs tors. theta energy: -116.280 Dist. restrs. and SS energy: -178.293 (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: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1626.215847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.215847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.819154 (E_RNA) where: Base-Base interactions energy: -914.106 where: short stacking energy: -436.820 Base-Backbone interact. energy: -2.061 local terms energy: -527.652393 where: bonds (distance) C4'-P energy: -128.373 bonds (distance) P-C4' energy: -103.582 flat angles C4'-P-C4' energy: -129.927 flat angles P-C4'-P energy: -66.213 tors. eta vs tors. theta energy: -99.558 Dist. restrs. and SS energy: -182.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1595.156112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.156112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.243918 (E_RNA) where: Base-Base interactions energy: -885.677 where: short stacking energy: -420.224 Base-Backbone interact. energy: 1.210 local terms energy: -534.776720 where: bonds (distance) C4'-P energy: -105.373 bonds (distance) P-C4' energy: -137.982 flat angles C4'-P-C4' energy: -114.679 flat angles P-C4'-P energy: -74.522 tors. eta vs tors. theta energy: -102.220 Dist. restrs. and SS energy: -175.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1434.037916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.037916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.458885 (E_RNA) where: Base-Base interactions energy: -774.915 where: short stacking energy: -335.809 Base-Backbone interact. energy: -2.039 local terms energy: -486.505496 where: bonds (distance) C4'-P energy: -109.674 bonds (distance) P-C4' energy: -118.614 flat angles C4'-P-C4' energy: -115.612 flat angles P-C4'-P energy: -82.368 tors. eta vs tors. theta energy: -60.237 Dist. restrs. and SS energy: -170.579 (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: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1205.671781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.671781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.229681 (E_RNA) where: Base-Base interactions energy: -602.589 where: short stacking energy: -272.335 Base-Backbone interact. energy: -1.418 local terms energy: -426.222914 where: bonds (distance) C4'-P energy: -101.652 bonds (distance) P-C4' energy: -135.646 flat angles C4'-P-C4' energy: -101.684 flat angles P-C4'-P energy: -58.281 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: -175.442 (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: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1195.026423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.026423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.615171 (E_RNA) where: Base-Base interactions energy: -618.348 where: short stacking energy: -275.455 Base-Backbone interact. energy: 0.946 local terms energy: -411.213172 where: bonds (distance) C4'-P energy: -108.434 bonds (distance) P-C4' energy: -113.106 flat angles C4'-P-C4' energy: -118.626 flat angles P-C4'-P energy: -53.469 tors. eta vs tors. theta energy: -17.578 Dist. restrs. and SS energy: -166.411 (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: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -2358.850712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.850712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.859995 (E_RNA) where: Base-Base interactions energy: -1436.562 where: short stacking energy: -692.053 Base-Backbone interact. energy: 0.067 local terms energy: -767.364635 where: bonds (distance) C4'-P energy: -139.755 bonds (distance) P-C4' energy: -152.062 flat angles C4'-P-C4' energy: -169.487 flat angles P-C4'-P energy: -107.898 tors. eta vs tors. theta energy: -198.163 Dist. restrs. and SS energy: -154.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -2205.267072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.267072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.020395 (E_RNA) where: Base-Base interactions energy: -1341.313 where: short stacking energy: -619.150 Base-Backbone interact. energy: 0.982 local terms energy: -705.689528 where: bonds (distance) C4'-P energy: -141.322 bonds (distance) P-C4' energy: -153.033 flat angles C4'-P-C4' energy: -136.362 flat angles P-C4'-P energy: -101.031 tors. eta vs tors. theta energy: -173.942 Dist. restrs. and SS energy: -159.247 (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: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -2021.693891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.693891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.109601 (E_RNA) where: Base-Base interactions energy: -1139.948 where: short stacking energy: -534.027 Base-Backbone interact. energy: -1.717 local terms energy: -693.444458 where: bonds (distance) C4'-P energy: -131.661 bonds (distance) P-C4' energy: -148.111 flat angles C4'-P-C4' energy: -151.323 flat angles P-C4'-P energy: -98.109 tors. eta vs tors. theta energy: -164.240 Dist. restrs. and SS energy: -186.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1854.251181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.251181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.060525 (E_RNA) where: Base-Base interactions energy: -1069.910 where: short stacking energy: -500.120 Base-Backbone interact. energy: -1.090 local terms energy: -618.061231 where: bonds (distance) C4'-P energy: -121.885 bonds (distance) P-C4' energy: -136.316 flat angles C4'-P-C4' energy: -144.260 flat angles P-C4'-P energy: -90.305 tors. eta vs tors. theta energy: -125.295 Dist. restrs. and SS energy: -165.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1794.749356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.749356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.189727 (E_RNA) where: Base-Base interactions energy: -1026.446 where: short stacking energy: -479.294 Base-Backbone interact. energy: -1.923 local terms energy: -569.820726 where: bonds (distance) C4'-P energy: -109.599 bonds (distance) P-C4' energy: -133.153 flat angles C4'-P-C4' energy: -134.389 flat angles P-C4'-P energy: -72.119 tors. eta vs tors. theta energy: -120.561 Dist. restrs. and SS energy: -196.560 (S_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: 45 Temperature: 1.150000 Total energy: -1753.200703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.200703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.773701 (E_RNA) where: Base-Base interactions energy: -989.774 where: short stacking energy: -461.581 Base-Backbone interact. energy: -1.830 local terms energy: -585.169472 where: bonds (distance) C4'-P energy: -130.839 bonds (distance) P-C4' energy: -135.508 flat angles C4'-P-C4' energy: -145.366 flat angles P-C4'-P energy: -67.013 tors. eta vs tors. theta energy: -106.443 Dist. restrs. and SS energy: -176.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1543.370755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.370755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.881977 (E_RNA) where: Base-Base interactions energy: -828.191 where: short stacking energy: -400.271 Base-Backbone interact. energy: 0.562 local terms energy: -526.252287 where: bonds (distance) C4'-P energy: -121.409 bonds (distance) P-C4' energy: -141.745 flat angles C4'-P-C4' energy: -108.732 flat angles P-C4'-P energy: -85.741 tors. eta vs tors. theta energy: -68.625 Dist. restrs. and SS energy: -189.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1413.718370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.718370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.499141 (E_RNA) where: Base-Base interactions energy: -766.008 where: short stacking energy: -342.589 Base-Backbone interact. energy: -1.484 local terms energy: -482.007018 where: bonds (distance) C4'-P energy: -117.758 bonds (distance) P-C4' energy: -127.121 flat angles C4'-P-C4' energy: -110.216 flat angles P-C4'-P energy: -71.994 tors. eta vs tors. theta energy: -54.917 Dist. restrs. and SS energy: -164.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1240.351766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.351766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.956471 (E_RNA) where: Base-Base interactions energy: -588.134 where: short stacking energy: -286.271 Base-Backbone interact. energy: -1.153 local terms energy: -463.669526 where: bonds (distance) C4'-P energy: -110.908 bonds (distance) P-C4' energy: -128.137 flat angles C4'-P-C4' energy: -122.618 flat angles P-C4'-P energy: -65.477 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: -187.395 (S_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: 45 Temperature: 1.350000 Total energy: -1219.213788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.213788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.778525 (E_RNA) where: Base-Base interactions energy: -632.736 where: short stacking energy: -309.255 Base-Backbone interact. energy: 7.384 local terms energy: -434.426103 where: bonds (distance) C4'-P energy: -109.835 bonds (distance) P-C4' energy: -112.743 flat angles C4'-P-C4' energy: -110.652 flat angles P-C4'-P energy: -70.417 tors. eta vs tors. theta energy: -30.779 Dist. restrs. and SS energy: -159.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -2355.960852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.960852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.454717 (E_RNA) where: Base-Base interactions energy: -1424.515 where: short stacking energy: -662.874 Base-Backbone interact. energy: -3.419 local terms energy: -763.520678 where: bonds (distance) C4'-P energy: -151.430 bonds (distance) P-C4' energy: -141.026 flat angles C4'-P-C4' energy: -159.734 flat angles P-C4'-P energy: -114.127 tors. eta vs tors. theta energy: -197.202 Dist. restrs. and SS energy: -164.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -2192.155132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.155132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.662091 (E_RNA) where: Base-Base interactions energy: -1323.881 where: short stacking energy: -618.436 Base-Backbone interact. energy: -0.293 local terms energy: -705.487990 where: bonds (distance) C4'-P energy: -140.967 bonds (distance) P-C4' energy: -140.291 flat angles C4'-P-C4' energy: -157.911 flat angles P-C4'-P energy: -97.504 tors. eta vs tors. theta energy: -168.815 Dist. restrs. and SS energy: -162.493 (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: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -2043.097172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.097172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.661176 (E_RNA) where: Base-Base interactions energy: -1164.524 where: short stacking energy: -582.117 Base-Backbone interact. energy: 3.898 local terms energy: -689.035386 where: bonds (distance) C4'-P energy: -140.214 bonds (distance) P-C4' energy: -141.195 flat angles C4'-P-C4' energy: -143.603 flat angles P-C4'-P energy: -91.935 tors. eta vs tors. theta energy: -172.088 Dist. restrs. and SS energy: -193.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1853.329693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.329693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.295676 (E_RNA) where: Base-Base interactions energy: -1086.795 where: short stacking energy: -499.088 Base-Backbone interact. energy: 10.079 local terms energy: -617.580415 where: bonds (distance) C4'-P energy: -121.787 bonds (distance) P-C4' energy: -140.274 flat angles C4'-P-C4' energy: -147.984 flat angles P-C4'-P energy: -89.285 tors. eta vs tors. theta energy: -118.251 Dist. restrs. and SS energy: -159.034 (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: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1720.595111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.595111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.953722 (E_RNA) where: Base-Base interactions energy: -947.605 where: short stacking energy: -463.374 Base-Backbone interact. energy: -3.179 local terms energy: -584.169331 where: bonds (distance) C4'-P energy: -131.317 bonds (distance) P-C4' energy: -128.088 flat angles C4'-P-C4' energy: -135.811 flat angles P-C4'-P energy: -79.993 tors. eta vs tors. theta energy: -108.960 Dist. restrs. and SS energy: -185.641 (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: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1794.462738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.462738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.394094 (E_RNA) where: Base-Base interactions energy: -1025.120 where: short stacking energy: -472.426 Base-Backbone interact. energy: -0.064 local terms energy: -587.210108 where: bonds (distance) C4'-P energy: -104.411 bonds (distance) P-C4' energy: -133.722 flat angles C4'-P-C4' energy: -146.389 flat angles P-C4'-P energy: -89.298 tors. eta vs tors. theta energy: -113.391 Dist. restrs. and SS energy: -182.069 (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: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1590.652179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.652179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.453048 (E_RNA) where: Base-Base interactions energy: -877.002 where: short stacking energy: -408.677 Base-Backbone interact. energy: -3.529 local terms energy: -533.922422 where: bonds (distance) C4'-P energy: -117.500 bonds (distance) P-C4' energy: -132.449 flat angles C4'-P-C4' energy: -117.099 flat angles P-C4'-P energy: -87.877 tors. eta vs tors. theta energy: -78.996 Dist. restrs. and SS energy: -176.199 (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: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1420.920531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.920531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.427740 (E_RNA) where: Base-Base interactions energy: -756.621 where: short stacking energy: -336.556 Base-Backbone interact. energy: -3.236 local terms energy: -496.570119 where: bonds (distance) C4'-P energy: -123.988 bonds (distance) P-C4' energy: -113.697 flat angles C4'-P-C4' energy: -115.636 flat angles P-C4'-P energy: -85.157 tors. eta vs tors. theta energy: -58.093 Dist. restrs. and SS energy: -164.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1277.701429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.701429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.865642 (E_RNA) where: Base-Base interactions energy: -622.673 where: short stacking energy: -302.077 Base-Backbone interact. energy: -0.455 local terms energy: -470.737261 where: bonds (distance) C4'-P energy: -120.300 bonds (distance) P-C4' energy: -113.676 flat angles C4'-P-C4' energy: -117.099 flat angles P-C4'-P energy: -74.817 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: -183.836 (S_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: 46 Temperature: 1.350000 Total energy: -1219.891907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.891907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.125753 (E_RNA) where: Base-Base interactions energy: -634.953 where: short stacking energy: -289.538 Base-Backbone interact. energy: -4.773 local terms energy: -405.399542 where: bonds (distance) C4'-P energy: -96.280 bonds (distance) P-C4' energy: -112.196 flat angles C4'-P-C4' energy: -109.735 flat angles P-C4'-P energy: -68.393 tors. eta vs tors. theta energy: -18.796 Dist. restrs. and SS energy: -174.766 (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: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -2372.721469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.721469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.845577 (E_RNA) where: Base-Base interactions energy: -1453.607 where: short stacking energy: -686.361 Base-Backbone interact. energy: -0.927 local terms energy: -754.311525 where: bonds (distance) C4'-P energy: -141.233 bonds (distance) P-C4' energy: -153.689 flat angles C4'-P-C4' energy: -157.629 flat angles P-C4'-P energy: -105.479 tors. eta vs tors. theta energy: -196.282 Dist. restrs. and SS energy: -163.876 (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: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -2186.316030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.316030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.951533 (E_RNA) where: Base-Base interactions energy: -1296.626 where: short stacking energy: -629.250 Base-Backbone interact. energy: 1.501 local terms energy: -726.826249 where: bonds (distance) C4'-P energy: -136.114 bonds (distance) P-C4' energy: -163.442 flat angles C4'-P-C4' energy: -147.955 flat angles P-C4'-P energy: -95.340 tors. eta vs tors. theta energy: -183.975 Dist. restrs. and SS energy: -164.364 (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: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -2054.545219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.545219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.167684 (E_RNA) where: Base-Base interactions energy: -1213.386 where: short stacking energy: -591.713 Base-Backbone interact. energy: 1.716 local terms energy: -663.497231 where: bonds (distance) C4'-P energy: -124.301 bonds (distance) P-C4' energy: -121.398 flat angles C4'-P-C4' energy: -145.143 flat angles P-C4'-P energy: -106.790 tors. eta vs tors. theta energy: -165.865 Dist. restrs. and SS energy: -179.378 (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: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1859.193367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.193367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.207391 (E_RNA) where: Base-Base interactions energy: -1069.137 where: short stacking energy: -502.885 Base-Backbone interact. energy: 1.913 local terms energy: -623.983043 where: bonds (distance) C4'-P energy: -142.225 bonds (distance) P-C4' energy: -123.470 flat angles C4'-P-C4' energy: -139.082 flat angles P-C4'-P energy: -94.222 tors. eta vs tors. theta energy: -124.984 Dist. restrs. and SS energy: -167.986 (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: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1726.256027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.256027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.203410 (E_RNA) where: Base-Base interactions energy: -908.412 where: short stacking energy: -422.674 Base-Backbone interact. energy: -1.326 local terms energy: -622.465292 where: bonds (distance) C4'-P energy: -125.090 bonds (distance) P-C4' energy: -144.862 flat angles C4'-P-C4' energy: -146.124 flat angles P-C4'-P energy: -95.895 tors. eta vs tors. theta energy: -110.494 Dist. restrs. and SS energy: -194.053 (S_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: 47 Temperature: 1.150000 Total energy: -1801.663753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.663753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.845366 (E_RNA) where: Base-Base interactions energy: -978.523 where: short stacking energy: -492.071 Base-Backbone interact. energy: -2.362 local terms energy: -649.961166 where: bonds (distance) C4'-P energy: -133.952 bonds (distance) P-C4' energy: -128.486 flat angles C4'-P-C4' energy: -159.112 flat angles P-C4'-P energy: -82.381 tors. eta vs tors. theta energy: -146.031 Dist. restrs. and SS energy: -170.818 (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: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1581.376443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.376443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.882749 (E_RNA) where: Base-Base interactions energy: -834.598 where: short stacking energy: -385.393 Base-Backbone interact. energy: 1.571 local terms energy: -569.855300 where: bonds (distance) C4'-P energy: -123.524 bonds (distance) P-C4' energy: -135.130 flat angles C4'-P-C4' energy: -140.982 flat angles P-C4'-P energy: -80.693 tors. eta vs tors. theta energy: -89.527 Dist. restrs. and SS energy: -178.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1428.399180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.399180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.474900 (E_RNA) where: Base-Base interactions energy: -797.837 where: short stacking energy: -374.965 Base-Backbone interact. energy: 3.694 local terms energy: -467.331345 where: bonds (distance) C4'-P energy: -120.300 bonds (distance) P-C4' energy: -104.025 flat angles C4'-P-C4' energy: -106.150 flat angles P-C4'-P energy: -69.069 tors. eta vs tors. theta energy: -67.787 Dist. restrs. and SS energy: -166.924 (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: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1248.176883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.176883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.674433 (E_RNA) where: Base-Base interactions energy: -628.599 where: short stacking energy: -287.163 Base-Backbone interact. energy: 2.853 local terms energy: -433.927856 where: bonds (distance) C4'-P energy: -90.032 bonds (distance) P-C4' energy: -131.754 flat angles C4'-P-C4' energy: -117.561 flat angles P-C4'-P energy: -63.307 tors. eta vs tors. theta energy: -31.274 Dist. restrs. and SS energy: -188.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1207.520625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.520625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.440811 (E_RNA) where: Base-Base interactions energy: -589.509 where: short stacking energy: -279.269 Base-Backbone interact. energy: 7.135 local terms energy: -437.066341 where: bonds (distance) C4'-P energy: -110.296 bonds (distance) P-C4' energy: -125.358 flat angles C4'-P-C4' energy: -105.159 flat angles P-C4'-P energy: -59.143 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: -188.080 (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: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -2376.945076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.945076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.131092 (E_RNA) where: Base-Base interactions energy: -1446.704 where: short stacking energy: -687.125 Base-Backbone interact. energy: -4.471 local terms energy: -754.955728 where: bonds (distance) C4'-P energy: -140.486 bonds (distance) P-C4' energy: -154.507 flat angles C4'-P-C4' energy: -165.855 flat angles P-C4'-P energy: -100.624 tors. eta vs tors. theta energy: -193.483 Dist. restrs. and SS energy: -170.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -2197.354604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.354604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.702702 (E_RNA) where: Base-Base interactions energy: -1315.156 where: short stacking energy: -605.994 Base-Backbone interact. energy: -3.847 local terms energy: -710.698955 where: bonds (distance) C4'-P energy: -138.746 bonds (distance) P-C4' energy: -149.680 flat angles C4'-P-C4' energy: -151.263 flat angles P-C4'-P energy: -99.449 tors. eta vs tors. theta energy: -171.561 Dist. restrs. and SS energy: -167.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -2114.726290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.726290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.493316 (E_RNA) where: Base-Base interactions energy: -1214.850 where: short stacking energy: -596.856 Base-Backbone interact. energy: -4.028 local terms energy: -711.615230 where: bonds (distance) C4'-P energy: -138.143 bonds (distance) P-C4' energy: -142.052 flat angles C4'-P-C4' energy: -150.685 flat angles P-C4'-P energy: -108.454 tors. eta vs tors. theta energy: -172.281 Dist. restrs. and SS energy: -184.233 (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: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1845.256576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.256576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.051906 (E_RNA) where: Base-Base interactions energy: -1060.273 where: short stacking energy: -482.880 Base-Backbone interact. energy: 0.017 local terms energy: -619.796703 where: bonds (distance) C4'-P energy: -144.561 bonds (distance) P-C4' energy: -136.363 flat angles C4'-P-C4' energy: -133.726 flat angles P-C4'-P energy: -85.501 tors. eta vs tors. theta energy: -119.645 Dist. restrs. and SS energy: -165.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1862.401540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.401540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.094197 (E_RNA) where: Base-Base interactions energy: -1055.984 where: short stacking energy: -493.839 Base-Backbone interact. energy: -2.441 local terms energy: -613.668977 where: bonds (distance) C4'-P energy: -127.909 bonds (distance) P-C4' energy: -131.637 flat angles C4'-P-C4' energy: -148.540 flat angles P-C4'-P energy: -80.633 tors. eta vs tors. theta energy: -124.951 Dist. restrs. and SS energy: -190.307 (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: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1762.369320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.369320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.858390 (E_RNA) where: Base-Base interactions energy: -994.688 where: short stacking energy: -467.875 Base-Backbone interact. energy: 3.839 local terms energy: -597.009869 where: bonds (distance) C4'-P energy: -120.175 bonds (distance) P-C4' energy: -136.046 flat angles C4'-P-C4' energy: -137.399 flat angles P-C4'-P energy: -95.058 tors. eta vs tors. theta energy: -108.333 Dist. restrs. and SS energy: -174.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1513.474911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.474911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.199545 (E_RNA) where: Base-Base interactions energy: -820.842 where: short stacking energy: -387.985 Base-Backbone interact. energy: -1.427 local terms energy: -507.930051 where: bonds (distance) C4'-P energy: -122.984 bonds (distance) P-C4' energy: -121.822 flat angles C4'-P-C4' energy: -111.638 flat angles P-C4'-P energy: -90.189 tors. eta vs tors. theta energy: -61.297 Dist. restrs. and SS energy: -183.275 (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: 48 Temperature: 1.250000 Total energy: -1587.399193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.399193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.268783 (E_RNA) where: Base-Base interactions energy: -880.956 where: short stacking energy: -410.372 Base-Backbone interact. energy: 7.718 local terms energy: -520.031379 where: bonds (distance) C4'-P energy: -122.388 bonds (distance) P-C4' energy: -122.237 flat angles C4'-P-C4' energy: -114.971 flat angles P-C4'-P energy: -85.286 tors. eta vs tors. theta energy: -75.150 Dist. restrs. and SS energy: -194.130 (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: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1254.967754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.967754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.999283 (E_RNA) where: Base-Base interactions energy: -604.643 where: short stacking energy: -280.886 Base-Backbone interact. energy: -0.643 local terms energy: -470.712695 where: bonds (distance) C4'-P energy: -124.358 bonds (distance) P-C4' energy: -133.707 flat angles C4'-P-C4' energy: -119.235 flat angles P-C4'-P energy: -73.849 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: -178.968 (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: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1198.646155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.646155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.583759 (E_RNA) where: Base-Base interactions energy: -592.725 where: short stacking energy: -256.190 Base-Backbone interact. energy: 5.680 local terms energy: -436.538865 where: bonds (distance) C4'-P energy: -126.624 bonds (distance) P-C4' energy: -127.719 flat angles C4'-P-C4' energy: -93.135 flat angles P-C4'-P energy: -65.936 tors. eta vs tors. theta energy: -23.125 Dist. restrs. and SS energy: -175.062 (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: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -2373.579992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.579992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.054792 (E_RNA) where: Base-Base interactions energy: -1441.571 where: short stacking energy: -702.739 Base-Backbone interact. energy: -1.968 local terms energy: -750.515610 where: bonds (distance) C4'-P energy: -147.924 bonds (distance) P-C4' energy: -140.563 flat angles C4'-P-C4' energy: -166.699 flat angles P-C4'-P energy: -96.437 tors. eta vs tors. theta energy: -198.893 Dist. restrs. and SS energy: -179.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -2194.920653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.920653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.782200 (E_RNA) where: Base-Base interactions energy: -1314.939 where: short stacking energy: -581.285 Base-Backbone interact. energy: 0.013 local terms energy: -710.856280 where: bonds (distance) C4'-P energy: -146.270 bonds (distance) P-C4' energy: -144.068 flat angles C4'-P-C4' energy: -147.467 flat angles P-C4'-P energy: -107.963 tors. eta vs tors. theta energy: -165.089 Dist. restrs. and SS energy: -169.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -2073.983514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.983514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.305299 (E_RNA) where: Base-Base interactions energy: -1186.639 where: short stacking energy: -572.820 Base-Backbone interact. energy: -2.755 local terms energy: -700.910917 where: bonds (distance) C4'-P energy: -124.838 bonds (distance) P-C4' energy: -136.236 flat angles C4'-P-C4' energy: -168.408 flat angles P-C4'-P energy: -107.529 tors. eta vs tors. theta energy: -163.901 Dist. restrs. and SS energy: -183.678 (S_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: 49 Temperature: 1.050000 Total energy: -1877.960568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.960568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.390413 (E_RNA) where: Base-Base interactions energy: -1110.318 where: short stacking energy: -482.964 Base-Backbone interact. energy: -3.299 local terms energy: -589.773985 where: bonds (distance) C4'-P energy: -129.724 bonds (distance) P-C4' energy: -131.947 flat angles C4'-P-C4' energy: -128.500 flat angles P-C4'-P energy: -84.054 tors. eta vs tors. theta energy: -115.549 Dist. restrs. and SS energy: -174.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1870.806660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.806660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.123079 (E_RNA) where: Base-Base interactions energy: -1100.071 where: short stacking energy: -523.549 Base-Backbone interact. energy: -3.257 local terms energy: -579.795117 where: bonds (distance) C4'-P energy: -112.852 bonds (distance) P-C4' energy: -129.348 flat angles C4'-P-C4' energy: -135.566 flat angles P-C4'-P energy: -76.017 tors. eta vs tors. theta energy: -126.013 Dist. restrs. and SS energy: -187.684 (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: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1774.045760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.045760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.018276 (E_RNA) where: Base-Base interactions energy: -992.893 where: short stacking energy: -469.086 Base-Backbone interact. energy: -3.490 local terms energy: -599.634614 where: bonds (distance) C4'-P energy: -125.526 bonds (distance) P-C4' energy: -113.019 flat angles C4'-P-C4' energy: -148.080 flat angles P-C4'-P energy: -92.355 tors. eta vs tors. theta energy: -120.655 Dist. restrs. and SS energy: -178.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1486.783352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.783352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.191503 (E_RNA) where: Base-Base interactions energy: -798.321 where: short stacking energy: -383.000 Base-Backbone interact. energy: 4.024 local terms energy: -507.895148 where: bonds (distance) C4'-P energy: -110.863 bonds (distance) P-C4' energy: -125.373 flat angles C4'-P-C4' energy: -123.836 flat angles P-C4'-P energy: -71.394 tors. eta vs tors. theta energy: -76.429 Dist. restrs. and SS energy: -184.592 (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: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1442.993493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.993493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.054686 (E_RNA) where: Base-Base interactions energy: -804.305 where: short stacking energy: -364.480 Base-Backbone interact. energy: 5.596 local terms energy: -471.345304 where: bonds (distance) C4'-P energy: -100.339 bonds (distance) P-C4' energy: -125.740 flat angles C4'-P-C4' energy: -121.325 flat angles P-C4'-P energy: -74.596 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: -172.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1207.475622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.475622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.148679 (E_RNA) where: Base-Base interactions energy: -626.354 where: short stacking energy: -307.388 Base-Backbone interact. energy: -0.961 local terms energy: -405.833396 where: bonds (distance) C4'-P energy: -123.974 bonds (distance) P-C4' energy: -120.554 flat angles C4'-P-C4' energy: -104.321 flat angles P-C4'-P energy: -46.955 tors. eta vs tors. theta energy: -10.029 Dist. restrs. and SS energy: -174.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1195.028516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.028516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.024890 (E_RNA) where: Base-Base interactions energy: -603.333 where: short stacking energy: -277.453 Base-Backbone interact. energy: 10.107 local terms energy: -446.798573 where: bonds (distance) C4'-P energy: -106.419 bonds (distance) P-C4' energy: -140.623 flat angles C4'-P-C4' energy: -116.286 flat angles P-C4'-P energy: -66.624 tors. eta vs tors. theta energy: -16.846 Dist. restrs. and SS energy: -155.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -2388.788639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.788639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.136708 (E_RNA) where: Base-Base interactions energy: -1457.981 where: short stacking energy: -677.310 Base-Backbone interact. energy: -4.362 local terms energy: -748.793125 where: bonds (distance) C4'-P energy: -131.030 bonds (distance) P-C4' energy: -136.218 flat angles C4'-P-C4' energy: -159.513 flat angles P-C4'-P energy: -119.810 tors. eta vs tors. theta energy: -202.221 Dist. restrs. and SS energy: -177.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -2200.925856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.925856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.227642 (E_RNA) where: Base-Base interactions energy: -1322.832 where: short stacking energy: -603.306 Base-Backbone interact. energy: 4.633 local terms energy: -710.029033 where: bonds (distance) C4'-P energy: -136.066 bonds (distance) P-C4' energy: -137.482 flat angles C4'-P-C4' energy: -153.019 flat angles P-C4'-P energy: -116.861 tors. eta vs tors. theta energy: -166.602 Dist. restrs. and SS energy: -172.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -2074.545346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.545346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.816979 (E_RNA) where: Base-Base interactions energy: -1196.303 where: short stacking energy: -574.410 Base-Backbone interact. energy: -1.019 local terms energy: -691.495110 where: bonds (distance) C4'-P energy: -129.785 bonds (distance) P-C4' energy: -141.298 flat angles C4'-P-C4' energy: -146.812 flat angles P-C4'-P energy: -102.652 tors. eta vs tors. theta energy: -170.948 Dist. restrs. and SS energy: -185.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1847.866966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.866966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.375930 (E_RNA) where: Base-Base interactions energy: -1057.858 where: short stacking energy: -488.039 Base-Backbone interact. energy: -0.011 local terms energy: -616.506518 where: bonds (distance) C4'-P energy: -132.312 bonds (distance) P-C4' energy: -153.936 flat angles C4'-P-C4' energy: -126.804 flat angles P-C4'-P energy: -90.190 tors. eta vs tors. theta energy: -113.265 Dist. restrs. and SS energy: -173.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1918.781554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.781554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.445863 (E_RNA) where: Base-Base interactions energy: -1082.915 where: short stacking energy: -519.710 Base-Backbone interact. energy: -2.082 local terms energy: -647.448970 where: bonds (distance) C4'-P energy: -146.486 bonds (distance) P-C4' energy: -128.407 flat angles C4'-P-C4' energy: -136.760 flat angles P-C4'-P energy: -96.358 tors. eta vs tors. theta energy: -139.437 Dist. restrs. and SS energy: -186.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1761.281703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.281703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.453763 (E_RNA) where: Base-Base interactions energy: -1026.043 where: short stacking energy: -495.383 Base-Backbone interact. energy: 1.266 local terms energy: -551.676841 where: bonds (distance) C4'-P energy: -120.887 bonds (distance) P-C4' energy: -119.614 flat angles C4'-P-C4' energy: -120.991 flat angles P-C4'-P energy: -77.461 tors. eta vs tors. theta energy: -112.723 Dist. restrs. and SS energy: -184.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1544.973956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.973956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.944724 (E_RNA) where: Base-Base interactions energy: -816.985 where: short stacking energy: -414.765 Base-Backbone interact. energy: 7.528 local terms energy: -542.486904 where: bonds (distance) C4'-P energy: -127.652 bonds (distance) P-C4' energy: -128.533 flat angles C4'-P-C4' energy: -113.320 flat angles P-C4'-P energy: -76.632 tors. eta vs tors. theta energy: -96.350 Dist. restrs. and SS energy: -193.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1421.796233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.796233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.492526 (E_RNA) where: Base-Base interactions energy: -766.546 where: short stacking energy: -338.290 Base-Backbone interact. energy: 3.351 local terms energy: -482.296993 where: bonds (distance) C4'-P energy: -136.320 bonds (distance) P-C4' energy: -118.384 flat angles C4'-P-C4' energy: -101.762 flat angles P-C4'-P energy: -82.970 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: -176.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1232.369505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.369505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.248347 (E_RNA) where: Base-Base interactions energy: -613.931 where: short stacking energy: -272.102 Base-Backbone interact. energy: 2.459 local terms energy: -443.776986 where: bonds (distance) C4'-P energy: -119.231 bonds (distance) P-C4' energy: -124.156 flat angles C4'-P-C4' energy: -96.696 flat angles P-C4'-P energy: -78.463 tors. eta vs tors. theta energy: -25.231 Dist. restrs. and SS energy: -177.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1242.153325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.153325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.710924 (E_RNA) where: Base-Base interactions energy: -634.423 where: short stacking energy: -292.024 Base-Backbone interact. energy: -2.605 local terms energy: -433.683464 where: bonds (distance) C4'-P energy: -109.447 bonds (distance) P-C4' energy: -115.586 flat angles C4'-P-C4' energy: -99.209 flat angles P-C4'-P energy: -63.035 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: -171.442 (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: 51 Temperature: 0.900000 Total energy: -2423.639519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.639519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.299725 (E_RNA) where: Base-Base interactions energy: -1485.439 where: short stacking energy: -735.501 Base-Backbone interact. energy: -3.738 local terms energy: -753.122152 where: bonds (distance) C4'-P energy: -131.175 bonds (distance) P-C4' energy: -135.065 flat angles C4'-P-C4' energy: -173.771 flat angles P-C4'-P energy: -101.515 tors. eta vs tors. theta energy: -211.597 Dist. restrs. and SS energy: -181.340 (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: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -2223.853112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.853112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.000149 (E_RNA) where: Base-Base interactions energy: -1323.006 where: short stacking energy: -638.376 Base-Backbone interact. energy: 0.095 local terms energy: -732.088561 where: bonds (distance) C4'-P energy: -143.300 bonds (distance) P-C4' energy: -148.802 flat angles C4'-P-C4' energy: -162.868 flat angles P-C4'-P energy: -103.623 tors. eta vs tors. theta energy: -173.495 Dist. restrs. and SS energy: -168.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -2051.232810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.232810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.697017 (E_RNA) where: Base-Base interactions energy: -1173.308 where: short stacking energy: -599.172 Base-Backbone interact. energy: -2.440 local terms energy: -687.948842 where: bonds (distance) C4'-P energy: -129.317 bonds (distance) P-C4' energy: -150.403 flat angles C4'-P-C4' energy: -159.881 flat angles P-C4'-P energy: -85.257 tors. eta vs tors. theta energy: -163.090 Dist. restrs. and SS energy: -187.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1986.850429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.850429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.812911 (E_RNA) where: Base-Base interactions energy: -1138.612 where: short stacking energy: -505.151 Base-Backbone interact. energy: -0.144 local terms energy: -672.056140 where: bonds (distance) C4'-P energy: -150.444 bonds (distance) P-C4' energy: -139.896 flat angles C4'-P-C4' energy: -148.762 flat angles P-C4'-P energy: -100.198 tors. eta vs tors. theta energy: -132.756 Dist. restrs. and SS energy: -176.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1859.471990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.471990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.434491 (E_RNA) where: Base-Base interactions energy: -1072.676 where: short stacking energy: -471.490 Base-Backbone interact. energy: -2.558 local terms energy: -603.200366 where: bonds (distance) C4'-P energy: -118.699 bonds (distance) P-C4' energy: -144.081 flat angles C4'-P-C4' energy: -132.431 flat angles P-C4'-P energy: -90.918 tors. eta vs tors. theta energy: -117.073 Dist. restrs. and SS energy: -181.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1750.776033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.776033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.612512 (E_RNA) where: Base-Base interactions energy: -952.724 where: short stacking energy: -476.241 Base-Backbone interact. energy: -1.209 local terms energy: -610.680106 where: bonds (distance) C4'-P energy: -119.283 bonds (distance) P-C4' energy: -134.022 flat angles C4'-P-C4' energy: -137.300 flat angles P-C4'-P energy: -93.908 tors. eta vs tors. theta energy: -126.168 Dist. restrs. and SS energy: -186.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1504.843617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.843617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.492237 (E_RNA) where: Base-Base interactions energy: -825.168 where: short stacking energy: -386.377 Base-Backbone interact. energy: 0.067 local terms energy: -497.391191 where: bonds (distance) C4'-P energy: -90.215 bonds (distance) P-C4' energy: -122.542 flat angles C4'-P-C4' energy: -123.596 flat angles P-C4'-P energy: -81.169 tors. eta vs tors. theta energy: -79.869 Dist. restrs. and SS energy: -182.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1439.021732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.021732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.447519 (E_RNA) where: Base-Base interactions energy: -763.350 where: short stacking energy: -358.226 Base-Backbone interact. energy: 0.168 local terms energy: -482.265830 where: bonds (distance) C4'-P energy: -102.689 bonds (distance) P-C4' energy: -126.745 flat angles C4'-P-C4' energy: -115.209 flat angles P-C4'-P energy: -64.824 tors. eta vs tors. theta energy: -72.798 Dist. restrs. and SS energy: -193.574 (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: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1235.103414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.103414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.665122 (E_RNA) where: Base-Base interactions energy: -604.677 where: short stacking energy: -287.610 Base-Backbone interact. energy: 4.118 local terms energy: -455.106071 where: bonds (distance) C4'-P energy: -132.785 bonds (distance) P-C4' energy: -117.671 flat angles C4'-P-C4' energy: -117.650 flat angles P-C4'-P energy: -67.257 tors. eta vs tors. theta energy: -19.743 Dist. restrs. and SS energy: -179.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1203.651578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.651578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.882950 (E_RNA) where: Base-Base interactions energy: -602.311 where: short stacking energy: -277.123 Base-Backbone interact. energy: -1.793 local terms energy: -413.778850 where: bonds (distance) C4'-P energy: -108.724 bonds (distance) P-C4' energy: -121.758 flat angles C4'-P-C4' energy: -89.012 flat angles P-C4'-P energy: -67.724 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: -185.769 (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: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -2396.230013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.230013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.604128 (E_RNA) where: Base-Base interactions energy: -1475.024 where: short stacking energy: -671.741 Base-Backbone interact. energy: 0.042 local terms energy: -740.622155 where: bonds (distance) C4'-P energy: -148.367 bonds (distance) P-C4' energy: -139.993 flat angles C4'-P-C4' energy: -148.124 flat angles P-C4'-P energy: -120.087 tors. eta vs tors. theta energy: -184.051 Dist. restrs. and SS energy: -180.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -2221.205794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.205794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.361451 (E_RNA) where: Base-Base interactions energy: -1320.472 where: short stacking energy: -642.701 Base-Backbone interact. energy: 0.313 local terms energy: -730.202749 where: bonds (distance) C4'-P energy: -126.854 bonds (distance) P-C4' energy: -148.901 flat angles C4'-P-C4' energy: -167.965 flat angles P-C4'-P energy: -98.107 tors. eta vs tors. theta energy: -188.377 Dist. restrs. and SS energy: -170.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -2062.791059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.791059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.553100 (E_RNA) where: Base-Base interactions energy: -1202.828 where: short stacking energy: -557.157 Base-Backbone interact. energy: -4.243 local terms energy: -677.482043 where: bonds (distance) C4'-P energy: -130.029 bonds (distance) P-C4' energy: -147.831 flat angles C4'-P-C4' energy: -135.707 flat angles P-C4'-P energy: -104.559 tors. eta vs tors. theta energy: -159.356 Dist. restrs. and SS energy: -178.238 (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: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -2010.658186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.658186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.236807 (E_RNA) where: Base-Base interactions energy: -1154.126 where: short stacking energy: -542.641 Base-Backbone interact. energy: -0.494 local terms energy: -669.617192 where: bonds (distance) C4'-P energy: -138.419 bonds (distance) P-C4' energy: -136.770 flat angles C4'-P-C4' energy: -149.843 flat angles P-C4'-P energy: -95.937 tors. eta vs tors. theta energy: -148.648 Dist. restrs. and SS energy: -186.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1814.622081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.622081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.529923 (E_RNA) where: Base-Base interactions energy: -1065.664 where: short stacking energy: -481.812 Base-Backbone interact. energy: -3.560 local terms energy: -572.305675 where: bonds (distance) C4'-P energy: -123.693 bonds (distance) P-C4' energy: -125.874 flat angles C4'-P-C4' energy: -126.382 flat angles P-C4'-P energy: -95.651 tors. eta vs tors. theta energy: -100.705 Dist. restrs. and SS energy: -173.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1759.842338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.842338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.403013 (E_RNA) where: Base-Base interactions energy: -982.963 where: short stacking energy: -462.021 Base-Backbone interact. energy: 7.140 local terms energy: -596.580430 where: bonds (distance) C4'-P energy: -129.667 bonds (distance) P-C4' energy: -120.094 flat angles C4'-P-C4' energy: -135.586 flat angles P-C4'-P energy: -100.472 tors. eta vs tors. theta energy: -110.761 Dist. restrs. and SS energy: -187.439 (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: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1533.189985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.189985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.600151 (E_RNA) where: Base-Base interactions energy: -819.208 where: short stacking energy: -384.770 Base-Backbone interact. energy: 5.013 local terms energy: -534.404860 where: bonds (distance) C4'-P energy: -117.723 bonds (distance) P-C4' energy: -120.254 flat angles C4'-P-C4' energy: -130.276 flat angles P-C4'-P energy: -83.607 tors. eta vs tors. theta energy: -82.545 Dist. restrs. and SS energy: -184.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1496.729836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.729836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.379554 (E_RNA) where: Base-Base interactions energy: -791.192 where: short stacking energy: -371.956 Base-Backbone interact. energy: -1.568 local terms energy: -522.619345 where: bonds (distance) C4'-P energy: -102.714 bonds (distance) P-C4' energy: -133.027 flat angles C4'-P-C4' energy: -122.606 flat angles P-C4'-P energy: -91.475 tors. eta vs tors. theta energy: -72.797 Dist. restrs. and SS energy: -181.350 (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: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1327.206990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.206990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.657585 (E_RNA) where: Base-Base interactions energy: -704.765 where: short stacking energy: -334.462 Base-Backbone interact. energy: 0.893 local terms energy: -453.785235 where: bonds (distance) C4'-P energy: -113.116 bonds (distance) P-C4' energy: -113.130 flat angles C4'-P-C4' energy: -119.799 flat angles P-C4'-P energy: -54.518 tors. eta vs tors. theta energy: -53.223 Dist. restrs. and SS energy: -169.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1123.155376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.155376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.638507 (E_RNA) where: Base-Base interactions energy: -541.026 where: short stacking energy: -235.240 Base-Backbone interact. energy: -1.633 local terms energy: -398.978963 where: bonds (distance) C4'-P energy: -102.172 bonds (distance) P-C4' energy: -139.773 flat angles C4'-P-C4' energy: -105.980 flat angles P-C4'-P energy: -61.105 tors. eta vs tors. theta energy: 10.051 Dist. restrs. and SS energy: -181.517 (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: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -2394.142771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.142771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.273631 (E_RNA) where: Base-Base interactions energy: -1457.482 where: short stacking energy: -677.205 Base-Backbone interact. energy: -2.712 local terms energy: -747.079482 where: bonds (distance) C4'-P energy: -140.048 bonds (distance) P-C4' energy: -150.809 flat angles C4'-P-C4' energy: -161.593 flat angles P-C4'-P energy: -111.923 tors. eta vs tors. theta energy: -182.706 Dist. restrs. and SS energy: -186.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -2222.778120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.778120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.348603 (E_RNA) where: Base-Base interactions energy: -1341.855 where: short stacking energy: -617.286 Base-Backbone interact. energy: -1.611 local terms energy: -716.882668 where: bonds (distance) C4'-P energy: -134.015 bonds (distance) P-C4' energy: -136.283 flat angles C4'-P-C4' energy: -149.118 flat angles P-C4'-P energy: -111.580 tors. eta vs tors. theta energy: -185.887 Dist. restrs. and SS energy: -162.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -2148.903957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.903957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.374893 (E_RNA) where: Base-Base interactions energy: -1241.653 where: short stacking energy: -620.559 Base-Backbone interact. energy: 2.422 local terms energy: -726.143885 where: bonds (distance) C4'-P energy: -139.055 bonds (distance) P-C4' energy: -130.837 flat angles C4'-P-C4' energy: -161.839 flat angles P-C4'-P energy: -102.856 tors. eta vs tors. theta energy: -191.557 Dist. restrs. and SS energy: -183.529 (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: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -2034.310583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.310583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.991935 (E_RNA) where: Base-Base interactions energy: -1207.538 where: short stacking energy: -567.253 Base-Backbone interact. energy: -1.681 local terms energy: -643.772564 where: bonds (distance) C4'-P energy: -119.195 bonds (distance) P-C4' energy: -131.155 flat angles C4'-P-C4' energy: -151.679 flat angles P-C4'-P energy: -91.687 tors. eta vs tors. theta energy: -150.055 Dist. restrs. and SS energy: -181.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1807.980021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.980021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.142150 (E_RNA) where: Base-Base interactions energy: -1027.984 where: short stacking energy: -480.521 Base-Backbone interact. energy: 2.922 local terms energy: -599.079767 where: bonds (distance) C4'-P energy: -125.236 bonds (distance) P-C4' energy: -136.921 flat angles C4'-P-C4' energy: -146.699 flat angles P-C4'-P energy: -84.672 tors. eta vs tors. theta energy: -105.552 Dist. restrs. and SS energy: -183.838 (S_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: 53 Temperature: 1.150000 Total energy: -1758.241105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.241105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.694295 (E_RNA) where: Base-Base interactions energy: -985.348 where: short stacking energy: -482.645 Base-Backbone interact. energy: 0.098 local terms energy: -601.444094 where: bonds (distance) C4'-P energy: -145.106 bonds (distance) P-C4' energy: -132.351 flat angles C4'-P-C4' energy: -128.617 flat angles P-C4'-P energy: -80.187 tors. eta vs tors. theta energy: -115.184 Dist. restrs. and SS energy: -171.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1587.343380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.343380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.450008 (E_RNA) where: Base-Base interactions energy: -873.316 where: short stacking energy: -385.251 Base-Backbone interact. energy: -2.453 local terms energy: -521.680768 where: bonds (distance) C4'-P energy: -133.105 bonds (distance) P-C4' energy: -130.405 flat angles C4'-P-C4' energy: -107.889 flat angles P-C4'-P energy: -65.233 tors. eta vs tors. theta energy: -85.049 Dist. restrs. and SS energy: -189.893 (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: 53 Temperature: 1.250000 Total energy: -1491.399299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.399299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.405083 (E_RNA) where: Base-Base interactions energy: -807.855 where: short stacking energy: -350.107 Base-Backbone interact. energy: -1.307 local terms energy: -507.243150 where: bonds (distance) C4'-P energy: -123.852 bonds (distance) P-C4' energy: -134.749 flat angles C4'-P-C4' energy: -115.056 flat angles P-C4'-P energy: -78.266 tors. eta vs tors. theta energy: -55.321 Dist. restrs. and SS energy: -174.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1353.912934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.912934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.660513 (E_RNA) where: Base-Base interactions energy: -717.471 where: short stacking energy: -336.031 Base-Backbone interact. energy: 5.559 local terms energy: -467.747903 where: bonds (distance) C4'-P energy: -103.892 bonds (distance) P-C4' energy: -123.737 flat angles C4'-P-C4' energy: -122.291 flat angles P-C4'-P energy: -77.314 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: -174.252 (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: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1161.041394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.041394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.331716 (E_RNA) where: Base-Base interactions energy: -574.395 where: short stacking energy: -249.547 Base-Backbone interact. energy: 0.136 local terms energy: -414.072095 where: bonds (distance) C4'-P energy: -119.128 bonds (distance) P-C4' energy: -107.978 flat angles C4'-P-C4' energy: -115.720 flat angles P-C4'-P energy: -51.569 tors. eta vs tors. theta energy: -19.678 Dist. restrs. and SS energy: -172.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -2390.915735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.915735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.628667 (E_RNA) where: Base-Base interactions energy: -1460.891 where: short stacking energy: -687.054 Base-Backbone interact. energy: -0.987 local terms energy: -747.751210 where: bonds (distance) C4'-P energy: -136.006 bonds (distance) P-C4' energy: -141.419 flat angles C4'-P-C4' energy: -155.041 flat angles P-C4'-P energy: -114.049 tors. eta vs tors. theta energy: -201.236 Dist. restrs. and SS energy: -181.287 (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: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -2226.892257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.892257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.778202 (E_RNA) where: Base-Base interactions energy: -1312.913 where: short stacking energy: -618.620 Base-Backbone interact. energy: -2.945 local terms energy: -739.920502 where: bonds (distance) C4'-P energy: -149.285 bonds (distance) P-C4' energy: -141.807 flat angles C4'-P-C4' energy: -166.030 flat angles P-C4'-P energy: -99.171 tors. eta vs tors. theta energy: -183.628 Dist. restrs. and SS energy: -171.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -2074.755139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.755139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.803304 (E_RNA) where: Base-Base interactions energy: -1171.954 where: short stacking energy: -566.111 Base-Backbone interact. energy: 0.173 local terms energy: -722.021835 where: bonds (distance) C4'-P energy: -140.281 bonds (distance) P-C4' energy: -143.144 flat angles C4'-P-C4' energy: -153.870 flat angles P-C4'-P energy: -103.886 tors. eta vs tors. theta energy: -180.842 Dist. restrs. and SS energy: -180.952 (S_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: 54 Temperature: 1.050000 Total energy: -2043.989947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.989947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.758180 (E_RNA) where: Base-Base interactions energy: -1207.090 where: short stacking energy: -576.758 Base-Backbone interact. energy: -0.563 local terms energy: -651.105046 where: bonds (distance) C4'-P energy: -141.977 bonds (distance) P-C4' energy: -112.702 flat angles C4'-P-C4' energy: -153.886 flat angles P-C4'-P energy: -88.702 tors. eta vs tors. theta energy: -153.838 Dist. restrs. and SS energy: -185.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1787.381062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.381062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.806991 (E_RNA) where: Base-Base interactions energy: -996.469 where: short stacking energy: -459.767 Base-Backbone interact. energy: 1.441 local terms energy: -608.778534 where: bonds (distance) C4'-P energy: -122.113 bonds (distance) P-C4' energy: -135.742 flat angles C4'-P-C4' energy: -126.032 flat angles P-C4'-P energy: -102.978 tors. eta vs tors. theta energy: -121.914 Dist. restrs. and SS energy: -183.574 (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: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1686.473633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.473633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.242861 (E_RNA) where: Base-Base interactions energy: -935.938 where: short stacking energy: -433.361 Base-Backbone interact. energy: 1.681 local terms energy: -577.985177 where: bonds (distance) C4'-P energy: -123.393 bonds (distance) P-C4' energy: -125.801 flat angles C4'-P-C4' energy: -131.308 flat angles P-C4'-P energy: -100.957 tors. eta vs tors. theta energy: -96.526 Dist. restrs. and SS energy: -174.231 (S_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: 54 Temperature: 1.200000 Total energy: -1602.667020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.667020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.547609 (E_RNA) where: Base-Base interactions energy: -882.155 where: short stacking energy: -405.333 Base-Backbone interact. energy: -0.777 local terms energy: -523.615917 where: bonds (distance) C4'-P energy: -112.312 bonds (distance) P-C4' energy: -123.856 flat angles C4'-P-C4' energy: -136.094 flat angles P-C4'-P energy: -65.219 tors. eta vs tors. theta energy: -86.134 Dist. restrs. and SS energy: -196.119 (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: 54 Temperature: 1.250000 Total energy: -1472.044589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.044589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.414677 (E_RNA) where: Base-Base interactions energy: -782.868 where: short stacking energy: -360.169 Base-Backbone interact. energy: 1.331 local terms energy: -504.878067 where: bonds (distance) C4'-P energy: -119.581 bonds (distance) P-C4' energy: -137.607 flat angles C4'-P-C4' energy: -130.735 flat angles P-C4'-P energy: -58.111 tors. eta vs tors. theta energy: -58.843 Dist. restrs. and SS energy: -185.630 (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: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1356.650753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.650753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.483883 (E_RNA) where: Base-Base interactions energy: -690.235 where: short stacking energy: -316.278 Base-Backbone interact. energy: -2.860 local terms energy: -485.388929 where: bonds (distance) C4'-P energy: -116.621 bonds (distance) P-C4' energy: -120.520 flat angles C4'-P-C4' energy: -126.776 flat angles P-C4'-P energy: -69.235 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: -178.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1168.333362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.333362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.595581 (E_RNA) where: Base-Base interactions energy: -601.223 where: short stacking energy: -271.175 Base-Backbone interact. energy: 2.723 local terms energy: -384.095557 where: bonds (distance) C4'-P energy: -120.125 bonds (distance) P-C4' energy: -118.610 flat angles C4'-P-C4' energy: -98.967 flat angles P-C4'-P energy: -46.592 tors. eta vs tors. theta energy: 0.198 Dist. restrs. and SS energy: -185.738 (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: 55 Temperature: 0.900000 Total energy: -2394.382105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.382105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.139431 (E_RNA) where: Base-Base interactions energy: -1460.901 where: short stacking energy: -713.435 Base-Backbone interact. energy: -2.968 local terms energy: -748.270182 where: bonds (distance) C4'-P energy: -136.518 bonds (distance) P-C4' energy: -149.090 flat angles C4'-P-C4' energy: -148.424 flat angles P-C4'-P energy: -109.134 tors. eta vs tors. theta energy: -205.103 Dist. restrs. and SS energy: -182.243 (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: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -2218.274470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.274470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.062213 (E_RNA) where: Base-Base interactions energy: -1319.514 where: short stacking energy: -634.305 Base-Backbone interact. energy: 2.915 local terms energy: -730.462757 where: bonds (distance) C4'-P energy: -142.589 bonds (distance) P-C4' energy: -140.971 flat angles C4'-P-C4' energy: -156.685 flat angles P-C4'-P energy: -105.291 tors. eta vs tors. theta energy: -184.928 Dist. restrs. and SS energy: -171.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -2065.547526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.547526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.591187 (E_RNA) where: Base-Base interactions energy: -1206.365 where: short stacking energy: -586.297 Base-Backbone interact. energy: -1.579 local terms energy: -672.646797 where: bonds (distance) C4'-P energy: -131.308 bonds (distance) P-C4' energy: -151.557 flat angles C4'-P-C4' energy: -141.285 flat angles P-C4'-P energy: -84.067 tors. eta vs tors. theta energy: -164.431 Dist. restrs. and SS energy: -184.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1988.863393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.863393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.552215 (E_RNA) where: Base-Base interactions energy: -1143.708 where: short stacking energy: -530.042 Base-Backbone interact. energy: 2.726 local terms energy: -666.570708 where: bonds (distance) C4'-P energy: -139.354 bonds (distance) P-C4' energy: -131.408 flat angles C4'-P-C4' energy: -148.850 flat angles P-C4'-P energy: -92.816 tors. eta vs tors. theta energy: -154.143 Dist. restrs. and SS energy: -181.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1824.003292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.003292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.427286 (E_RNA) where: Base-Base interactions energy: -1019.591 where: short stacking energy: -478.236 Base-Backbone interact. energy: -0.162 local terms energy: -617.674760 where: bonds (distance) C4'-P energy: -136.380 bonds (distance) P-C4' energy: -143.819 flat angles C4'-P-C4' energy: -131.373 flat angles P-C4'-P energy: -84.643 tors. eta vs tors. theta energy: -121.459 Dist. restrs. and SS energy: -186.576 (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: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1763.945738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.945738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.803366 (E_RNA) where: Base-Base interactions energy: -988.369 where: short stacking energy: -481.885 Base-Backbone interact. energy: 0.140 local terms energy: -594.574391 where: bonds (distance) C4'-P energy: -131.521 bonds (distance) P-C4' energy: -117.740 flat angles C4'-P-C4' energy: -134.872 flat angles P-C4'-P energy: -91.218 tors. eta vs tors. theta energy: -119.223 Dist. restrs. and SS energy: -181.142 (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: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1592.959685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.959685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.444147 (E_RNA) where: Base-Base interactions energy: -889.987 where: short stacking energy: -425.968 Base-Backbone interact. energy: -2.046 local terms energy: -523.411355 where: bonds (distance) C4'-P energy: -110.301 bonds (distance) P-C4' energy: -124.758 flat angles C4'-P-C4' energy: -120.843 flat angles P-C4'-P energy: -81.080 tors. eta vs tors. theta energy: -86.430 Dist. restrs. and SS energy: -177.516 (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: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1460.587296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.587296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.122823 (E_RNA) where: Base-Base interactions energy: -792.981 where: short stacking energy: -358.486 Base-Backbone interact. energy: 1.961 local terms energy: -489.102516 where: bonds (distance) C4'-P energy: -122.011 bonds (distance) P-C4' energy: -128.485 flat angles C4'-P-C4' energy: -118.401 flat angles P-C4'-P energy: -51.258 tors. eta vs tors. theta energy: -68.947 Dist. restrs. and SS energy: -180.464 (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: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1338.181174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.181174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.824992 (E_RNA) where: Base-Base interactions energy: -710.019 where: short stacking energy: -299.545 Base-Backbone interact. energy: 4.469 local terms energy: -449.275480 where: bonds (distance) C4'-P energy: -112.167 bonds (distance) P-C4' energy: -109.125 flat angles C4'-P-C4' energy: -133.713 flat angles P-C4'-P energy: -53.820 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: -183.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1179.988339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.988339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.516675 (E_RNA) where: Base-Base interactions energy: -581.160 where: short stacking energy: -236.242 Base-Backbone interact. energy: -2.148 local terms energy: -424.208952 where: bonds (distance) C4'-P energy: -130.430 bonds (distance) P-C4' energy: -106.580 flat angles C4'-P-C4' energy: -100.065 flat angles P-C4'-P energy: -81.604 tors. eta vs tors. theta energy: -5.530 Dist. restrs. and SS energy: -172.472 (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: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -2391.274570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.274570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.763422 (E_RNA) where: Base-Base interactions energy: -1437.856 where: short stacking energy: -700.059 Base-Backbone interact. energy: -2.444 local terms energy: -771.463825 where: bonds (distance) C4'-P energy: -133.995 bonds (distance) P-C4' energy: -138.895 flat angles C4'-P-C4' energy: -175.345 flat angles P-C4'-P energy: -114.865 tors. eta vs tors. theta energy: -208.364 Dist. restrs. and SS energy: -179.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -2221.442230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.442230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.749062 (E_RNA) where: Base-Base interactions energy: -1343.803 where: short stacking energy: -604.757 Base-Backbone interact. energy: -2.126 local terms energy: -695.820918 where: bonds (distance) C4'-P energy: -112.907 bonds (distance) P-C4' energy: -134.178 flat angles C4'-P-C4' energy: -161.642 flat angles P-C4'-P energy: -117.973 tors. eta vs tors. theta energy: -169.121 Dist. restrs. and SS energy: -179.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -2090.648096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.648096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.667229 (E_RNA) where: Base-Base interactions energy: -1193.633 where: short stacking energy: -592.647 Base-Backbone interact. energy: -3.192 local terms energy: -715.842988 where: bonds (distance) C4'-P energy: -144.476 bonds (distance) P-C4' energy: -140.061 flat angles C4'-P-C4' energy: -154.756 flat angles P-C4'-P energy: -94.837 tors. eta vs tors. theta energy: -181.713 Dist. restrs. and SS energy: -177.981 (S_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: 56 Temperature: 1.050000 Total energy: -2040.030563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.030563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.395268 (E_RNA) where: Base-Base interactions energy: -1202.500 where: short stacking energy: -572.503 Base-Backbone interact. energy: -1.888 local terms energy: -646.007693 where: bonds (distance) C4'-P energy: -121.623 bonds (distance) P-C4' energy: -123.154 flat angles C4'-P-C4' energy: -150.690 flat angles P-C4'-P energy: -73.725 tors. eta vs tors. theta energy: -176.816 Dist. restrs. and SS energy: -189.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1757.312752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.312752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.986070 (E_RNA) where: Base-Base interactions energy: -974.349 where: short stacking energy: -446.656 Base-Backbone interact. energy: -0.238 local terms energy: -593.399662 where: bonds (distance) C4'-P energy: -155.530 bonds (distance) P-C4' energy: -125.087 flat angles C4'-P-C4' energy: -133.380 flat angles P-C4'-P energy: -73.372 tors. eta vs tors. theta energy: -106.030 Dist. restrs. and SS energy: -189.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1793.291782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.291782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.261490 (E_RNA) where: Base-Base interactions energy: -1024.225 where: short stacking energy: -480.754 Base-Backbone interact. energy: -1.838 local terms energy: -580.198430 where: bonds (distance) C4'-P energy: -124.832 bonds (distance) P-C4' energy: -116.497 flat angles C4'-P-C4' energy: -137.342 flat angles P-C4'-P energy: -74.164 tors. eta vs tors. theta energy: -127.363 Dist. restrs. and SS energy: -187.030 (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: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1535.072609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.072609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.583322 (E_RNA) where: Base-Base interactions energy: -793.453 where: short stacking energy: -384.195 Base-Backbone interact. energy: 0.016 local terms energy: -553.145726 where: bonds (distance) C4'-P energy: -114.941 bonds (distance) P-C4' energy: -118.651 flat angles C4'-P-C4' energy: -125.315 flat angles P-C4'-P energy: -93.085 tors. eta vs tors. theta energy: -101.154 Dist. restrs. and SS energy: -188.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1408.254889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.254889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.872752 (E_RNA) where: Base-Base interactions energy: -781.007 where: short stacking energy: -374.477 Base-Backbone interact. energy: -0.388 local terms energy: -450.477934 where: bonds (distance) C4'-P energy: -100.342 bonds (distance) P-C4' energy: -120.913 flat angles C4'-P-C4' energy: -105.096 flat angles P-C4'-P energy: -65.606 tors. eta vs tors. theta energy: -58.520 Dist. restrs. and SS energy: -176.382 (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: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1381.403479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.403479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.149960 (E_RNA) where: Base-Base interactions energy: -695.971 where: short stacking energy: -320.598 Base-Backbone interact. energy: 0.909 local terms energy: -504.088380 where: bonds (distance) C4'-P energy: -119.336 bonds (distance) P-C4' energy: -139.565 flat angles C4'-P-C4' energy: -117.939 flat angles P-C4'-P energy: -78.053 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: -182.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1137.746880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.746880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.123148 (E_RNA) where: Base-Base interactions energy: -543.874 where: short stacking energy: -230.387 Base-Backbone interact. energy: 2.042 local terms energy: -417.291746 where: bonds (distance) C4'-P energy: -120.500 bonds (distance) P-C4' energy: -122.833 flat angles C4'-P-C4' energy: -104.695 flat angles P-C4'-P energy: -57.757 tors. eta vs tors. theta energy: -11.507 Dist. restrs. and SS energy: -178.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -2383.733448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.733448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.469075 (E_RNA) where: Base-Base interactions energy: -1457.490 where: short stacking energy: -664.346 Base-Backbone interact. energy: -4.099 local terms energy: -745.879300 where: bonds (distance) C4'-P energy: -139.162 bonds (distance) P-C4' energy: -140.602 flat angles C4'-P-C4' energy: -163.066 flat angles P-C4'-P energy: -115.022 tors. eta vs tors. theta energy: -188.027 Dist. restrs. and SS energy: -176.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -2256.487452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.487452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.779353 (E_RNA) where: Base-Base interactions energy: -1378.409 where: short stacking energy: -628.563 Base-Backbone interact. energy: 0.642 local terms energy: -694.012257 where: bonds (distance) C4'-P energy: -131.663 bonds (distance) P-C4' energy: -137.136 flat angles C4'-P-C4' energy: -148.913 flat angles P-C4'-P energy: -96.860 tors. eta vs tors. theta energy: -179.439 Dist. restrs. and SS energy: -184.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -2135.354636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.354636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.600144 (E_RNA) where: Base-Base interactions energy: -1230.343 where: short stacking energy: -613.009 Base-Backbone interact. energy: -4.522 local terms energy: -716.734969 where: bonds (distance) C4'-P energy: -132.592 bonds (distance) P-C4' energy: -134.953 flat angles C4'-P-C4' energy: -155.027 flat angles P-C4'-P energy: -116.153 tors. eta vs tors. theta energy: -178.011 Dist. restrs. and SS energy: -183.754 (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: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -2058.987412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.987412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.039876 (E_RNA) where: Base-Base interactions energy: -1178.287 where: short stacking energy: -547.102 Base-Backbone interact. energy: -2.083 local terms energy: -693.669293 where: bonds (distance) C4'-P energy: -131.462 bonds (distance) P-C4' energy: -136.612 flat angles C4'-P-C4' energy: -155.103 flat angles P-C4'-P energy: -110.826 tors. eta vs tors. theta energy: -159.665 Dist. restrs. and SS energy: -184.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1743.050771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.050771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.122845 (E_RNA) where: Base-Base interactions energy: -964.439 where: short stacking energy: -421.583 Base-Backbone interact. energy: -2.498 local terms energy: -594.186209 where: bonds (distance) C4'-P energy: -130.416 bonds (distance) P-C4' energy: -157.711 flat angles C4'-P-C4' energy: -128.496 flat angles P-C4'-P energy: -78.104 tors. eta vs tors. theta energy: -99.460 Dist. restrs. and SS energy: -181.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1736.591965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.591965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.251199 (E_RNA) where: Base-Base interactions energy: -950.254 where: short stacking energy: -434.994 Base-Backbone interact. energy: -0.308 local terms energy: -597.688809 where: bonds (distance) C4'-P energy: -125.415 bonds (distance) P-C4' energy: -132.944 flat angles C4'-P-C4' energy: -143.726 flat angles P-C4'-P energy: -79.913 tors. eta vs tors. theta energy: -115.692 Dist. restrs. and SS energy: -188.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1573.842832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.842832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.914904 (E_RNA) where: Base-Base interactions energy: -886.777 where: short stacking energy: -426.827 Base-Backbone interact. energy: 1.128 local terms energy: -505.265991 where: bonds (distance) C4'-P energy: -102.582 bonds (distance) P-C4' energy: -144.063 flat angles C4'-P-C4' energy: -116.266 flat angles P-C4'-P energy: -73.397 tors. eta vs tors. theta energy: -68.957 Dist. restrs. and SS energy: -182.928 (S_DIST_RNA) chem. 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: -1446.274785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.274785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.621888 (E_RNA) where: Base-Base interactions energy: -742.113 where: short stacking energy: -329.051 Base-Backbone interact. energy: -3.826 local terms energy: -519.682183 where: bonds (distance) C4'-P energy: -131.330 bonds (distance) P-C4' energy: -134.759 flat angles C4'-P-C4' energy: -131.127 flat angles P-C4'-P energy: -56.384 tors. eta vs tors. theta energy: -66.082 Dist. restrs. and SS energy: -180.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1389.631451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.631451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.895351 (E_RNA) where: Base-Base interactions energy: -730.538 where: short stacking energy: -333.369 Base-Backbone interact. energy: 0.309 local terms energy: -471.665568 where: bonds (distance) C4'-P energy: -118.898 bonds (distance) P-C4' energy: -119.064 flat angles C4'-P-C4' energy: -128.272 flat angles P-C4'-P energy: -50.543 tors. eta vs tors. theta energy: -54.889 Dist. restrs. and SS energy: -187.736 (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: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1176.027009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.027009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.783367 (E_RNA) where: Base-Base interactions energy: -595.009 where: short stacking energy: -276.030 Base-Backbone interact. energy: 2.847 local terms energy: -412.621448 where: bonds (distance) C4'-P energy: -105.980 bonds (distance) P-C4' energy: -104.412 flat angles C4'-P-C4' energy: -107.899 flat angles P-C4'-P energy: -65.373 tors. eta vs tors. theta energy: -28.958 Dist. restrs. and SS energy: -171.244 (S_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: 58 Temperature: 0.900000 Total energy: -2339.977910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.977910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.466388 (E_RNA) where: Base-Base interactions energy: -1430.918 where: short stacking energy: -680.866 Base-Backbone interact. energy: -1.676 local terms energy: -729.873184 where: bonds (distance) C4'-P energy: -140.642 bonds (distance) P-C4' energy: -139.092 flat angles C4'-P-C4' energy: -170.176 flat angles P-C4'-P energy: -99.140 tors. eta vs tors. theta energy: -180.822 Dist. restrs. and SS energy: -177.512 (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: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -2256.164860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.164860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.799319 (E_RNA) where: Base-Base interactions energy: -1385.814 where: short stacking energy: -653.032 Base-Backbone interact. energy: -0.342 local terms energy: -689.643950 where: bonds (distance) C4'-P energy: -128.614 bonds (distance) P-C4' energy: -125.967 flat angles C4'-P-C4' energy: -141.709 flat angles P-C4'-P energy: -115.252 tors. eta vs tors. theta energy: -178.102 Dist. restrs. and SS energy: -180.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -2094.048600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.048600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.982342 (E_RNA) where: Base-Base interactions energy: -1211.065 where: short stacking energy: -589.644 Base-Backbone interact. energy: -3.348 local terms energy: -694.568566 where: bonds (distance) C4'-P energy: -128.955 bonds (distance) P-C4' energy: -142.490 flat angles C4'-P-C4' energy: -154.344 flat angles P-C4'-P energy: -93.583 tors. eta vs tors. theta energy: -175.197 Dist. restrs. and SS energy: -185.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -2031.339451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.339451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.200796 (E_RNA) where: Base-Base interactions energy: -1139.446 where: short stacking energy: -542.652 Base-Backbone interact. energy: -1.868 local terms energy: -702.887085 where: bonds (distance) C4'-P energy: -120.696 bonds (distance) P-C4' energy: -144.379 flat angles C4'-P-C4' energy: -154.237 flat angles P-C4'-P energy: -113.969 tors. eta vs tors. theta energy: -169.607 Dist. restrs. and SS energy: -187.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1759.460121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.460121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.543069 (E_RNA) where: Base-Base interactions energy: -951.330 where: short stacking energy: -434.440 Base-Backbone interact. energy: -0.628 local terms energy: -618.584621 where: bonds (distance) C4'-P energy: -142.978 bonds (distance) P-C4' energy: -129.652 flat angles C4'-P-C4' energy: -137.680 flat angles P-C4'-P energy: -100.796 tors. eta vs tors. theta energy: -107.479 Dist. restrs. and SS energy: -188.917 (S_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: -1765.173092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.173092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.806598 (E_RNA) where: Base-Base interactions energy: -995.484 where: short stacking energy: -464.621 Base-Backbone interact. energy: -2.474 local terms energy: -573.849203 where: bonds (distance) C4'-P energy: -122.899 bonds (distance) P-C4' energy: -123.743 flat angles C4'-P-C4' energy: -121.182 flat angles P-C4'-P energy: -86.541 tors. eta vs tors. theta energy: -119.484 Dist. restrs. and SS energy: -193.366 (S_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: 58 Temperature: 1.200000 Total energy: -1528.966795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.966795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.643495 (E_RNA) where: Base-Base interactions energy: -823.691 where: short stacking energy: -401.572 Base-Backbone interact. energy: 6.224 local terms energy: -529.176170 where: bonds (distance) C4'-P energy: -119.392 bonds (distance) P-C4' energy: -130.112 flat angles C4'-P-C4' energy: -128.657 flat angles P-C4'-P energy: -59.666 tors. eta vs tors. theta energy: -91.349 Dist. restrs. and SS energy: -182.323 (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: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1449.052850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.052850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.119608 (E_RNA) where: Base-Base interactions energy: -781.889 where: short stacking energy: -340.997 Base-Backbone interact. energy: -0.163 local terms energy: -485.067574 where: bonds (distance) C4'-P energy: -132.099 bonds (distance) P-C4' energy: -106.329 flat angles C4'-P-C4' energy: -109.194 flat angles P-C4'-P energy: -75.868 tors. eta vs tors. theta energy: -61.577 Dist. restrs. and SS energy: -181.933 (S_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: 58 Temperature: 1.300000 Total energy: -1375.650836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.650836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.500074 (E_RNA) where: Base-Base interactions energy: -720.002 where: short stacking energy: -319.361 Base-Backbone interact. energy: 1.971 local terms energy: -487.469015 where: bonds (distance) C4'-P energy: -130.323 bonds (distance) P-C4' energy: -118.738 flat angles C4'-P-C4' energy: -113.636 flat angles P-C4'-P energy: -70.284 tors. eta vs tors. theta energy: -54.488 Dist. restrs. and SS energy: -170.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1171.054774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.054774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.917499 (E_RNA) where: Base-Base interactions energy: -578.322 where: short stacking energy: -261.033 Base-Backbone interact. energy: 0.868 local terms energy: -405.463405 where: bonds (distance) C4'-P energy: -120.710 bonds (distance) P-C4' energy: -104.089 flat angles C4'-P-C4' energy: -96.204 flat angles P-C4'-P energy: -67.361 tors. eta vs tors. theta energy: -17.098 Dist. restrs. and SS energy: -188.137 (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: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -2368.266831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.266831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.225670 (E_RNA) where: Base-Base interactions energy: -1476.845 where: short stacking energy: -659.994 Base-Backbone interact. energy: -2.830 local terms energy: -707.550131 where: bonds (distance) C4'-P energy: -127.937 bonds (distance) P-C4' energy: -140.014 flat angles C4'-P-C4' energy: -154.693 flat angles P-C4'-P energy: -107.331 tors. eta vs tors. theta energy: -177.575 Dist. restrs. and SS energy: -181.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -2235.168515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.168515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.818040 (E_RNA) where: Base-Base interactions energy: -1354.367 where: short stacking energy: -588.182 Base-Backbone interact. energy: 1.118 local terms energy: -699.568605 where: bonds (distance) C4'-P energy: -142.919 bonds (distance) P-C4' energy: -128.354 flat angles C4'-P-C4' energy: -157.141 flat angles P-C4'-P energy: -105.050 tors. eta vs tors. theta energy: -166.104 Dist. restrs. and SS energy: -182.350 (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: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -2121.432469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.432469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.241836 (E_RNA) where: Base-Base interactions energy: -1224.995 where: short stacking energy: -590.197 Base-Backbone interact. energy: -2.343 local terms energy: -709.903760 where: bonds (distance) C4'-P energy: -124.933 bonds (distance) P-C4' energy: -139.573 flat angles C4'-P-C4' energy: -159.865 flat angles P-C4'-P energy: -109.389 tors. eta vs tors. theta energy: -176.143 Dist. restrs. and SS energy: -184.191 (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: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -2057.323786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.323786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.647743 (E_RNA) where: Base-Base interactions energy: -1182.620 where: short stacking energy: -548.973 Base-Backbone interact. energy: -0.042 local terms energy: -686.985701 where: bonds (distance) C4'-P energy: -126.461 bonds (distance) P-C4' energy: -144.861 flat angles C4'-P-C4' energy: -160.226 flat angles P-C4'-P energy: -103.037 tors. eta vs tors. theta energy: -152.401 Dist. restrs. and SS energy: -187.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1765.920399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.920399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.775071 (E_RNA) where: Base-Base interactions energy: -957.019 where: short stacking energy: -437.780 Base-Backbone interact. energy: -1.397 local terms energy: -640.359128 where: bonds (distance) C4'-P energy: -146.067 bonds (distance) P-C4' energy: -133.418 flat angles C4'-P-C4' energy: -140.636 flat angles P-C4'-P energy: -98.097 tors. eta vs tors. theta energy: -122.142 Dist. restrs. and SS energy: -167.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1774.035153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.035153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.687749 (E_RNA) where: Base-Base interactions energy: -1006.836 where: short stacking energy: -441.606 Base-Backbone interact. energy: 1.726 local terms energy: -587.577541 where: bonds (distance) C4'-P energy: -129.217 bonds (distance) P-C4' energy: -120.446 flat angles C4'-P-C4' energy: -149.011 flat angles P-C4'-P energy: -84.291 tors. eta vs tors. theta energy: -104.612 Dist. restrs. and SS energy: -181.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1560.242262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.242262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.268641 (E_RNA) where: Base-Base interactions energy: -846.917 where: short stacking energy: -423.629 Base-Backbone interact. energy: -2.459 local terms energy: -529.892384 where: bonds (distance) C4'-P energy: -113.654 bonds (distance) P-C4' energy: -137.269 flat angles C4'-P-C4' energy: -108.212 flat angles P-C4'-P energy: -79.705 tors. eta vs tors. theta energy: -91.053 Dist. restrs. and SS energy: -180.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1467.467320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.467320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.884356 (E_RNA) where: Base-Base interactions energy: -791.751 where: short stacking energy: -355.548 Base-Backbone interact. energy: -2.383 local terms energy: -516.749925 where: bonds (distance) C4'-P energy: -110.156 bonds (distance) P-C4' energy: -127.926 flat angles C4'-P-C4' energy: -130.738 flat angles P-C4'-P energy: -86.468 tors. eta vs tors. theta energy: -61.462 Dist. restrs. and SS energy: -156.583 (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: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1371.712249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.712249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.101205 (E_RNA) where: Base-Base interactions energy: -724.889 where: short stacking energy: -333.084 Base-Backbone interact. energy: 7.529 local terms energy: -481.741394 where: bonds (distance) C4'-P energy: -106.124 bonds (distance) P-C4' energy: -125.214 flat angles C4'-P-C4' energy: -124.303 flat angles P-C4'-P energy: -66.779 tors. eta vs tors. theta energy: -59.322 Dist. restrs. and SS energy: -172.611 (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: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1184.916227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.916227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.983650 (E_RNA) where: Base-Base interactions energy: -580.745 where: short stacking energy: -277.473 Base-Backbone interact. energy: 2.942 local terms energy: -430.180956 where: bonds (distance) C4'-P energy: -115.764 bonds (distance) P-C4' energy: -130.817 flat angles C4'-P-C4' energy: -88.014 flat angles P-C4'-P energy: -64.119 tors. eta vs tors. theta energy: -31.467 Dist. restrs. and SS energy: -176.933 (S_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: 60 Temperature: 0.900000 Total energy: -2367.004140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.004140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.244533 (E_RNA) where: Base-Base interactions energy: -1427.445 where: short stacking energy: -662.978 Base-Backbone interact. energy: -1.501 local terms energy: -750.298070 where: bonds (distance) C4'-P energy: -146.711 bonds (distance) P-C4' energy: -147.724 flat angles C4'-P-C4' energy: -153.364 flat angles P-C4'-P energy: -112.021 tors. eta vs tors. theta energy: -190.479 Dist. restrs. and SS energy: -187.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -2284.832285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.832285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.381609 (E_RNA) where: Base-Base interactions energy: -1384.923 where: short stacking energy: -639.905 Base-Backbone interact. energy: -3.255 local terms energy: -714.203592 where: bonds (distance) C4'-P energy: -148.229 bonds (distance) P-C4' energy: -135.035 flat angles C4'-P-C4' energy: -149.275 flat angles P-C4'-P energy: -110.057 tors. eta vs tors. theta energy: -171.608 Dist. restrs. and SS energy: -182.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -2176.868817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.868817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.315366 (E_RNA) where: Base-Base interactions energy: -1296.000 where: short stacking energy: -620.876 Base-Backbone interact. energy: -2.823 local terms energy: -708.492963 where: bonds (distance) C4'-P energy: -136.291 bonds (distance) P-C4' energy: -143.451 flat angles C4'-P-C4' energy: -159.980 flat angles P-C4'-P energy: -85.410 tors. eta vs tors. theta energy: -183.361 Dist. restrs. and SS energy: -169.553 (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: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -2025.676709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.676709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.902412 (E_RNA) where: Base-Base interactions energy: -1172.254 where: short stacking energy: -563.563 Base-Backbone interact. energy: -0.817 local terms energy: -675.831601 where: bonds (distance) C4'-P energy: -121.645 bonds (distance) P-C4' energy: -139.708 flat angles C4'-P-C4' energy: -148.063 flat angles P-C4'-P energy: -109.343 tors. eta vs tors. theta energy: -157.072 Dist. restrs. and SS energy: -176.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1858.421332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.421332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.994599 (E_RNA) where: Base-Base interactions energy: -1027.031 where: short stacking energy: -465.088 Base-Backbone interact. energy: -0.922 local terms energy: -643.041592 where: bonds (distance) C4'-P energy: -141.615 bonds (distance) P-C4' energy: -133.112 flat angles C4'-P-C4' energy: -139.724 flat angles P-C4'-P energy: -90.578 tors. eta vs tors. theta energy: -138.012 Dist. restrs. and SS energy: -187.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1689.042732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.042732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.446803 (E_RNA) where: Base-Base interactions energy: -945.745 where: short stacking energy: -440.233 Base-Backbone interact. energy: 1.850 local terms energy: -573.552210 where: bonds (distance) C4'-P energy: -121.042 bonds (distance) P-C4' energy: -113.653 flat angles C4'-P-C4' energy: -133.740 flat angles P-C4'-P energy: -89.630 tors. eta vs tors. theta energy: -115.487 Dist. restrs. and SS energy: -171.596 (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: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1643.124961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.124961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.170190 (E_RNA) where: Base-Base interactions energy: -901.552 where: short stacking energy: -411.670 Base-Backbone interact. energy: -1.597 local terms energy: -554.021703 where: bonds (distance) C4'-P energy: -132.020 bonds (distance) P-C4' energy: -124.832 flat angles C4'-P-C4' energy: -134.508 flat angles P-C4'-P energy: -57.446 tors. eta vs tors. theta energy: -105.216 Dist. restrs. and SS energy: -185.955 (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: 60 Temperature: 1.250000 Total energy: -1474.918922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.918922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.011825 (E_RNA) where: Base-Base interactions energy: -839.388 where: short stacking energy: -356.113 Base-Backbone interact. energy: 5.363 local terms energy: -458.987455 where: bonds (distance) C4'-P energy: -103.971 bonds (distance) P-C4' energy: -98.488 flat angles C4'-P-C4' energy: -121.190 flat angles P-C4'-P energy: -75.265 tors. eta vs tors. theta energy: -60.074 Dist. restrs. and SS energy: -181.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1312.336212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.336212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.468404 (E_RNA) where: Base-Base interactions energy: -685.917 where: short stacking energy: -343.762 Base-Backbone interact. energy: 1.628 local terms energy: -460.179012 where: bonds (distance) C4'-P energy: -122.272 bonds (distance) P-C4' energy: -129.595 flat angles C4'-P-C4' energy: -111.301 flat angles P-C4'-P energy: -52.927 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: -167.868 (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: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1185.559937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.559937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.473084 (E_RNA) where: Base-Base interactions energy: -579.107 where: short stacking energy: -266.407 Base-Backbone interact. energy: 7.838 local terms energy: -432.204319 where: bonds (distance) C4'-P energy: -122.706 bonds (distance) P-C4' energy: -111.719 flat angles C4'-P-C4' energy: -119.722 flat angles P-C4'-P energy: -69.796 tors. eta vs tors. theta energy: -8.261 Dist. restrs. and SS energy: -182.087 (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: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -2381.181122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.181122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.524491 (E_RNA) where: Base-Base interactions energy: -1447.604 where: short stacking energy: -675.257 Base-Backbone interact. energy: -2.962 local terms energy: -752.958862 where: bonds (distance) C4'-P energy: -133.452 bonds (distance) P-C4' energy: -153.066 flat angles C4'-P-C4' energy: -159.798 flat angles P-C4'-P energy: -109.079 tors. eta vs tors. theta energy: -197.565 Dist. restrs. and SS energy: -177.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -2281.310341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.310341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.213198 (E_RNA) where: Base-Base interactions energy: -1365.226 where: short stacking energy: -602.642 Base-Backbone interact. energy: -2.780 local terms energy: -723.206689 where: bonds (distance) C4'-P energy: -147.112 bonds (distance) P-C4' energy: -149.421 flat angles C4'-P-C4' energy: -153.178 flat angles P-C4'-P energy: -100.069 tors. eta vs tors. theta energy: -173.427 Dist. restrs. and SS energy: -190.097 (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: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -2204.820178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.820178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.887397 (E_RNA) where: Base-Base interactions energy: -1307.058 where: short stacking energy: -631.923 Base-Backbone interact. energy: -2.595 local terms energy: -713.234131 where: bonds (distance) C4'-P energy: -137.802 bonds (distance) P-C4' energy: -123.371 flat angles C4'-P-C4' energy: -146.628 flat angles P-C4'-P energy: -111.652 tors. eta vs tors. theta energy: -193.781 Dist. restrs. and SS energy: -181.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -2040.542507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.542507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.172669 (E_RNA) where: Base-Base interactions energy: -1207.267 where: short stacking energy: -594.965 Base-Backbone interact. energy: 1.550 local terms energy: -660.455651 where: bonds (distance) C4'-P energy: -120.276 bonds (distance) P-C4' energy: -132.672 flat angles C4'-P-C4' energy: -137.264 flat angles P-C4'-P energy: -107.938 tors. eta vs tors. theta energy: -162.306 Dist. restrs. and SS energy: -174.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1905.622614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.622614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.275057 (E_RNA) where: Base-Base interactions energy: -1092.600 where: short stacking energy: -517.797 Base-Backbone interact. energy: -1.697 local terms energy: -626.977401 where: bonds (distance) C4'-P energy: -123.496 bonds (distance) P-C4' energy: -142.118 flat angles C4'-P-C4' energy: -138.735 flat angles P-C4'-P energy: -79.082 tors. eta vs tors. theta energy: -143.547 Dist. restrs. and SS energy: -184.348 (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: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1659.629617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.629617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.218445 (E_RNA) where: Base-Base interactions energy: -918.081 where: short stacking energy: -412.177 Base-Backbone interact. energy: -1.969 local terms energy: -558.169020 where: bonds (distance) C4'-P energy: -126.682 bonds (distance) P-C4' energy: -128.431 flat angles C4'-P-C4' energy: -132.869 flat angles P-C4'-P energy: -75.998 tors. eta vs tors. theta energy: -94.189 Dist. restrs. and SS energy: -181.411 (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: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1560.286106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.286106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.860136 (E_RNA) where: Base-Base interactions energy: -843.420 where: short stacking energy: -404.836 Base-Backbone interact. energy: 0.532 local terms energy: -543.972196 where: bonds (distance) C4'-P energy: -119.089 bonds (distance) P-C4' energy: -102.964 flat angles C4'-P-C4' energy: -144.786 flat angles P-C4'-P energy: -80.714 tors. eta vs tors. theta energy: -96.419 Dist. restrs. and SS energy: -173.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1466.656437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.656437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.180304 (E_RNA) where: Base-Base interactions energy: -755.893 where: short stacking energy: -338.578 Base-Backbone interact. energy: -2.484 local terms energy: -517.802522 where: bonds (distance) C4'-P energy: -124.074 bonds (distance) P-C4' energy: -137.097 flat angles C4'-P-C4' energy: -119.385 flat angles P-C4'-P energy: -78.551 tors. eta vs tors. theta energy: -58.695 Dist. restrs. and SS energy: -190.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1264.171804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.171804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.586254 (E_RNA) where: Base-Base interactions energy: -620.332 where: short stacking energy: -305.960 Base-Backbone interact. energy: 0.253 local terms energy: -469.507625 where: bonds (distance) C4'-P energy: -129.241 bonds (distance) P-C4' energy: -114.019 flat angles C4'-P-C4' energy: -108.136 flat angles P-C4'-P energy: -83.756 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: -174.586 (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: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1177.072461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.072461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.375715 (E_RNA) where: Base-Base interactions energy: -570.921 where: short stacking energy: -267.587 Base-Backbone interact. energy: 2.150 local terms energy: -418.604390 where: bonds (distance) C4'-P energy: -127.167 bonds (distance) P-C4' energy: -106.587 flat angles C4'-P-C4' energy: -114.996 flat angles P-C4'-P energy: -60.999 tors. eta vs tors. theta energy: -8.855 Dist. restrs. and SS energy: -189.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -2335.309703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.309703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.855166 (E_RNA) where: Base-Base interactions energy: -1418.815 where: short stacking energy: -658.979 Base-Backbone interact. energy: -2.943 local terms energy: -729.097103 where: bonds (distance) C4'-P energy: -146.703 bonds (distance) P-C4' energy: -143.191 flat angles C4'-P-C4' energy: -158.890 flat angles P-C4'-P energy: -101.674 tors. eta vs tors. theta energy: -178.639 Dist. restrs. and SS energy: -184.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -2244.900475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.900475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.149228 (E_RNA) where: Base-Base interactions energy: -1348.385 where: short stacking energy: -622.534 Base-Backbone interact. energy: -0.983 local terms energy: -711.782194 where: bonds (distance) C4'-P energy: -117.456 bonds (distance) P-C4' energy: -140.589 flat angles C4'-P-C4' energy: -153.873 flat angles P-C4'-P energy: -112.005 tors. eta vs tors. theta energy: -187.860 Dist. restrs. and SS energy: -183.751 (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: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -2235.946513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.946513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.369023 (E_RNA) where: Base-Base interactions energy: -1330.441 where: short stacking energy: -652.691 Base-Backbone interact. energy: -1.306 local terms energy: -718.621617 where: bonds (distance) C4'-P energy: -136.226 bonds (distance) P-C4' energy: -137.773 flat angles C4'-P-C4' energy: -161.749 flat angles P-C4'-P energy: -93.658 tors. eta vs tors. theta energy: -189.216 Dist. restrs. and SS energy: -185.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -2022.605025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.605025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.847982 (E_RNA) where: Base-Base interactions energy: -1174.973 where: short stacking energy: -554.971 Base-Backbone interact. energy: 5.127 local terms energy: -669.001847 where: bonds (distance) C4'-P energy: -140.707 bonds (distance) P-C4' energy: -124.910 flat angles C4'-P-C4' energy: -149.078 flat angles P-C4'-P energy: -98.808 tors. eta vs tors. theta energy: -155.499 Dist. restrs. and SS energy: -183.757 (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: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1930.240766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.240766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.534410 (E_RNA) where: Base-Base interactions energy: -1115.967 where: short stacking energy: -524.856 Base-Backbone interact. energy: -1.100 local terms energy: -632.467204 where: bonds (distance) C4'-P energy: -134.146 bonds (distance) P-C4' energy: -119.981 flat angles C4'-P-C4' energy: -143.921 flat angles P-C4'-P energy: -85.147 tors. eta vs tors. theta energy: -149.272 Dist. restrs. and SS energy: -180.706 (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: 62 Temperature: 1.150000 Total energy: -1567.194453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.194453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.124455 (E_RNA) where: Base-Base interactions energy: -868.150 where: short stacking energy: -397.490 Base-Backbone interact. energy: -1.279 local terms energy: -527.695467 where: bonds (distance) C4'-P energy: -115.109 bonds (distance) P-C4' energy: -116.139 flat angles C4'-P-C4' energy: -127.301 flat angles P-C4'-P energy: -85.264 tors. eta vs tors. theta energy: -83.882 Dist. restrs. and SS energy: -170.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1602.120862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.120862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.653226 (E_RNA) where: Base-Base interactions energy: -866.868 where: short stacking energy: -422.063 Base-Backbone interact. energy: 4.678 local terms energy: -548.462651 where: bonds (distance) C4'-P energy: -116.335 bonds (distance) P-C4' energy: -114.765 flat angles C4'-P-C4' energy: -133.163 flat angles P-C4'-P energy: -78.273 tors. eta vs tors. theta energy: -105.926 Dist. restrs. and SS energy: -191.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1491.993966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.993966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.315478 (E_RNA) where: Base-Base interactions energy: -820.673 where: short stacking energy: -365.221 Base-Backbone interact. energy: -2.902 local terms energy: -493.740731 where: bonds (distance) C4'-P energy: -109.101 bonds (distance) P-C4' energy: -129.502 flat angles C4'-P-C4' energy: -112.686 flat angles P-C4'-P energy: -80.193 tors. eta vs tors. theta energy: -62.258 Dist. restrs. and SS energy: -174.678 (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: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1286.332251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.332251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.131936 (E_RNA) where: Base-Base interactions energy: -630.543 where: short stacking energy: -308.444 Base-Backbone interact. energy: -4.410 local terms energy: -459.178887 where: bonds (distance) C4'-P energy: -113.284 bonds (distance) P-C4' energy: -118.839 flat angles C4'-P-C4' energy: -115.670 flat angles P-C4'-P energy: -72.928 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: -192.200 (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: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1162.987624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.987624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.026505 (E_RNA) where: Base-Base interactions energy: -604.390 where: short stacking energy: -264.003 Base-Backbone interact. energy: -1.592 local terms energy: -382.044814 where: bonds (distance) C4'-P energy: -110.326 bonds (distance) P-C4' energy: -139.715 flat angles C4'-P-C4' energy: -112.979 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: 9.014 Dist. restrs. and SS energy: -174.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -2384.566376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.566376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.124909 (E_RNA) where: Base-Base interactions energy: -1444.799 where: short stacking energy: -660.956 Base-Backbone interact. energy: -4.203 local terms energy: -756.122620 where: bonds (distance) C4'-P energy: -144.760 bonds (distance) P-C4' energy: -160.115 flat angles C4'-P-C4' energy: -154.740 flat angles P-C4'-P energy: -109.781 tors. eta vs tors. theta energy: -186.726 Dist. restrs. and SS energy: -179.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -2216.886827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.886827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.270650 (E_RNA) where: Base-Base interactions energy: -1319.428 where: short stacking energy: -625.119 Base-Backbone interact. energy: -3.774 local terms energy: -719.067976 where: bonds (distance) C4'-P energy: -130.204 bonds (distance) P-C4' energy: -141.778 flat angles C4'-P-C4' energy: -158.851 flat angles P-C4'-P energy: -106.742 tors. eta vs tors. theta energy: -181.493 Dist. restrs. and SS energy: -174.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -2137.385798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.385798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.691241 (E_RNA) where: Base-Base interactions energy: -1262.816 where: short stacking energy: -605.248 Base-Backbone interact. energy: -1.797 local terms energy: -685.079069 where: bonds (distance) C4'-P energy: -124.713 bonds (distance) P-C4' energy: -130.892 flat angles C4'-P-C4' energy: -157.825 flat angles P-C4'-P energy: -89.857 tors. eta vs tors. theta energy: -181.793 Dist. restrs. and SS energy: -187.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1966.448471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.448471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.583201 (E_RNA) where: Base-Base interactions energy: -1120.878 where: short stacking energy: -538.412 Base-Backbone interact. energy: -2.532 local terms energy: -665.172856 where: bonds (distance) C4'-P energy: -127.528 bonds (distance) P-C4' energy: -152.123 flat angles C4'-P-C4' energy: -140.091 flat angles P-C4'-P energy: -89.672 tors. eta vs tors. theta energy: -155.759 Dist. restrs. and SS energy: -177.865 (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: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1911.313279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.313279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.132038 (E_RNA) where: Base-Base interactions energy: -1065.796 where: short stacking energy: -513.217 Base-Backbone interact. energy: -2.089 local terms energy: -663.247736 where: bonds (distance) C4'-P energy: -142.784 bonds (distance) P-C4' energy: -142.036 flat angles C4'-P-C4' energy: -138.421 flat angles P-C4'-P energy: -92.470 tors. eta vs tors. theta energy: -147.536 Dist. restrs. and SS energy: -180.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1698.831939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.831939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.648904 (E_RNA) where: Base-Base interactions energy: -943.911 where: short stacking energy: -433.079 Base-Backbone interact. energy: -0.626 local terms energy: -567.111458 where: bonds (distance) C4'-P energy: -103.558 bonds (distance) P-C4' energy: -144.791 flat angles C4'-P-C4' energy: -130.412 flat angles P-C4'-P energy: -84.851 tors. eta vs tors. theta energy: -103.499 Dist. restrs. and SS energy: -187.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1468.453701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.453701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.609304 (E_RNA) where: Base-Base interactions energy: -744.827 where: short stacking energy: -356.049 Base-Backbone interact. energy: -2.905 local terms energy: -522.876446 where: bonds (distance) C4'-P energy: -125.466 bonds (distance) P-C4' energy: -123.593 flat angles C4'-P-C4' energy: -121.760 flat angles P-C4'-P energy: -89.390 tors. eta vs tors. theta energy: -62.667 Dist. restrs. and SS energy: -197.844 (S_DIST_RNA) chem. 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: -1442.689526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.689526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.542532 (E_RNA) where: Base-Base interactions energy: -759.326 where: short stacking energy: -373.294 Base-Backbone interact. energy: -0.757 local terms energy: -505.459019 where: bonds (distance) C4'-P energy: -128.991 bonds (distance) P-C4' energy: -119.282 flat angles C4'-P-C4' energy: -116.396 flat angles P-C4'-P energy: -74.007 tors. eta vs tors. theta energy: -66.784 Dist. restrs. and SS energy: -177.147 (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: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1259.624168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.624168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.177200 (E_RNA) where: Base-Base interactions energy: -626.854 where: short stacking energy: -282.683 Base-Backbone interact. energy: 2.648 local terms energy: -454.971322 where: bonds (distance) C4'-P energy: -129.090 bonds (distance) P-C4' energy: -127.098 flat angles C4'-P-C4' energy: -109.336 flat angles P-C4'-P energy: -48.290 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: -180.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1172.862377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.862377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.205690 (E_RNA) where: Base-Base interactions energy: -571.072 where: short stacking energy: -255.611 Base-Backbone interact. energy: -1.506 local terms energy: -411.627315 where: bonds (distance) C4'-P energy: -108.700 bonds (distance) P-C4' energy: -131.199 flat angles C4'-P-C4' energy: -107.919 flat angles P-C4'-P energy: -63.363 tors. eta vs tors. theta energy: -0.447 Dist. restrs. and SS energy: -188.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -2359.628692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.628692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.990936 (E_RNA) where: Base-Base interactions energy: -1439.409 where: short stacking energy: -690.958 Base-Backbone interact. energy: -1.697 local terms energy: -735.885008 where: bonds (distance) C4'-P energy: -147.226 bonds (distance) P-C4' energy: -144.049 flat angles C4'-P-C4' energy: -154.960 flat angles P-C4'-P energy: -101.103 tors. eta vs tors. theta energy: -188.548 Dist. restrs. and SS energy: -182.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -2230.844781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.844781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.772640 (E_RNA) where: Base-Base interactions energy: -1325.031 where: short stacking energy: -609.797 Base-Backbone interact. energy: -4.186 local terms energy: -724.555567 where: bonds (distance) C4'-P energy: -149.726 bonds (distance) P-C4' energy: -150.934 flat angles C4'-P-C4' energy: -149.282 flat angles P-C4'-P energy: -101.308 tors. eta vs tors. theta energy: -173.307 Dist. restrs. and SS energy: -177.072 (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: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -2121.535238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.535238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.726595 (E_RNA) where: Base-Base interactions energy: -1219.493 where: short stacking energy: -601.852 Base-Backbone interact. energy: -4.706 local terms energy: -702.527971 where: bonds (distance) C4'-P energy: -129.988 bonds (distance) P-C4' energy: -154.660 flat angles C4'-P-C4' energy: -144.017 flat angles P-C4'-P energy: -104.266 tors. eta vs tors. theta energy: -169.597 Dist. restrs. and SS energy: -194.809 (S_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: 64 Temperature: 1.050000 Total energy: -2005.583348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.583348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.648456 (E_RNA) where: Base-Base interactions energy: -1158.971 where: short stacking energy: -546.887 Base-Backbone interact. energy: 0.406 local terms energy: -666.083825 where: bonds (distance) C4'-P energy: -128.170 bonds (distance) P-C4' energy: -136.905 flat angles C4'-P-C4' energy: -160.531 flat angles P-C4'-P energy: -90.404 tors. eta vs tors. theta energy: -150.074 Dist. restrs. and SS energy: -180.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1932.501610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.501610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.522833 (E_RNA) where: Base-Base interactions energy: -1111.255 where: short stacking energy: -500.022 Base-Backbone interact. energy: -1.396 local terms energy: -634.872462 where: bonds (distance) C4'-P energy: -126.405 bonds (distance) P-C4' energy: -146.353 flat angles C4'-P-C4' energy: -138.253 flat angles P-C4'-P energy: -95.453 tors. eta vs tors. theta energy: -128.410 Dist. restrs. and SS energy: -184.979 (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: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1709.443480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.443480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.618338 (E_RNA) where: Base-Base interactions energy: -931.048 where: short stacking energy: -455.015 Base-Backbone interact. energy: -2.975 local terms energy: -589.595396 where: bonds (distance) C4'-P energy: -119.726 bonds (distance) P-C4' energy: -132.832 flat angles C4'-P-C4' energy: -132.082 flat angles P-C4'-P energy: -93.012 tors. eta vs tors. theta energy: -111.943 Dist. restrs. and SS energy: -185.825 (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: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1562.638399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.638399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.693761 (E_RNA) where: Base-Base interactions energy: -873.223 where: short stacking energy: -429.044 Base-Backbone interact. energy: -1.685 local terms energy: -508.786078 where: bonds (distance) C4'-P energy: -135.998 bonds (distance) P-C4' energy: -127.606 flat angles C4'-P-C4' energy: -112.551 flat angles P-C4'-P energy: -61.384 tors. eta vs tors. theta energy: -71.247 Dist. restrs. and SS energy: -178.945 (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: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1371.345195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.345195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.700647 (E_RNA) where: Base-Base interactions energy: -732.619 where: short stacking energy: -325.538 Base-Backbone interact. energy: -0.670 local terms energy: -453.411576 where: bonds (distance) C4'-P energy: -109.159 bonds (distance) P-C4' energy: -111.209 flat angles C4'-P-C4' energy: -120.493 flat angles P-C4'-P energy: -68.999 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: -184.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1207.411168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.411168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.836718 (E_RNA) where: Base-Base interactions energy: -601.399 where: short stacking energy: -279.047 Base-Backbone interact. energy: -2.732 local terms energy: -420.705755 where: bonds (distance) C4'-P energy: -97.168 bonds (distance) P-C4' energy: -118.641 flat angles C4'-P-C4' energy: -109.774 flat angles P-C4'-P energy: -69.771 tors. eta vs tors. theta energy: -25.351 Dist. restrs. and SS energy: -182.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1204.272426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.272426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.632778 (E_RNA) where: Base-Base interactions energy: -642.517 where: short stacking energy: -300.757 Base-Backbone interact. energy: 2.231 local terms energy: -397.347190 where: bonds (distance) C4'-P energy: -93.696 bonds (distance) P-C4' energy: -121.428 flat angles C4'-P-C4' energy: -110.219 flat angles P-C4'-P energy: -35.910 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: -166.640 (S_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: 65 Temperature: 0.900000 Total energy: -2402.276221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.276221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.415443 (E_RNA) where: Base-Base interactions energy: -1477.491 where: short stacking energy: -658.447 Base-Backbone interact. energy: -2.596 local terms energy: -743.328350 where: bonds (distance) C4'-P energy: -141.585 bonds (distance) P-C4' energy: -151.970 flat angles C4'-P-C4' energy: -158.188 flat angles P-C4'-P energy: -107.570 tors. eta vs tors. theta energy: -184.016 Dist. restrs. and SS energy: -178.861 (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: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -2240.307297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.307297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.061820 (E_RNA) where: Base-Base interactions energy: -1330.241 where: short stacking energy: -612.970 Base-Backbone interact. energy: -3.581 local terms energy: -727.239578 where: bonds (distance) C4'-P energy: -138.507 bonds (distance) P-C4' energy: -139.309 flat angles C4'-P-C4' energy: -158.882 flat angles P-C4'-P energy: -101.445 tors. eta vs tors. theta energy: -189.097 Dist. restrs. and SS energy: -179.245 (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: 65 Temperature: 1.000000 Total energy: -2154.922418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.922418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.879862 (E_RNA) where: Base-Base interactions energy: -1226.241 where: short stacking energy: -644.499 Base-Backbone interact. energy: -0.375 local terms energy: -736.264684 where: bonds (distance) C4'-P energy: -136.136 bonds (distance) P-C4' energy: -144.848 flat angles C4'-P-C4' energy: -152.130 flat angles P-C4'-P energy: -107.864 tors. eta vs tors. theta energy: -195.287 Dist. restrs. and SS energy: -192.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1993.730351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.730351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.684030 (E_RNA) where: Base-Base interactions energy: -1153.268 where: short stacking energy: -541.092 Base-Backbone interact. energy: -3.211 local terms energy: -652.204993 where: bonds (distance) C4'-P energy: -132.137 bonds (distance) P-C4' energy: -136.135 flat angles C4'-P-C4' energy: -139.644 flat angles P-C4'-P energy: -91.106 tors. eta vs tors. theta energy: -153.183 Dist. restrs. and SS energy: -185.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1948.012380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.012380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.887076 (E_RNA) where: Base-Base interactions energy: -1119.269 where: short stacking energy: -541.804 Base-Backbone interact. energy: 2.237 local terms energy: -636.855829 where: bonds (distance) C4'-P energy: -130.120 bonds (distance) P-C4' energy: -137.508 flat angles C4'-P-C4' energy: -141.643 flat angles P-C4'-P energy: -70.580 tors. eta vs tors. theta energy: -157.005 Dist. restrs. and SS energy: -194.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1706.369693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.369693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.601071 (E_RNA) where: Base-Base interactions energy: -946.940 where: short stacking energy: -455.365 Base-Backbone interact. energy: 2.609 local terms energy: -578.269515 where: bonds (distance) C4'-P energy: -112.902 bonds (distance) P-C4' energy: -142.677 flat angles C4'-P-C4' energy: -126.710 flat angles P-C4'-P energy: -85.826 tors. eta vs tors. theta energy: -110.155 Dist. restrs. and SS energy: -183.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1585.616111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.616111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.719910 (E_RNA) where: Base-Base interactions energy: -888.353 where: short stacking energy: -423.686 Base-Backbone interact. energy: -0.839 local terms energy: -522.528506 where: bonds (distance) C4'-P energy: -118.073 bonds (distance) P-C4' energy: -119.443 flat angles C4'-P-C4' energy: -122.769 flat angles P-C4'-P energy: -85.057 tors. eta vs tors. theta energy: -77.187 Dist. restrs. and SS energy: -173.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1379.636900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.636900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.206102 (E_RNA) where: Base-Base interactions energy: -738.956 where: short stacking energy: -347.469 Base-Backbone interact. energy: 1.961 local terms energy: -461.211631 where: bonds (distance) C4'-P energy: -110.937 bonds (distance) P-C4' energy: -110.762 flat angles C4'-P-C4' energy: -123.527 flat angles P-C4'-P energy: -73.340 tors. eta vs tors. theta energy: -42.645 Dist. restrs. and SS energy: -181.431 (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: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1229.671816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.671816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.660609 (E_RNA) where: Base-Base interactions energy: -622.408 where: short stacking energy: -292.181 Base-Backbone interact. energy: 3.416 local terms energy: -426.668992 where: bonds (distance) C4'-P energy: -99.568 bonds (distance) P-C4' energy: -122.734 flat angles C4'-P-C4' energy: -103.703 flat angles P-C4'-P energy: -62.118 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: -184.011 (S_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: 65 Temperature: 1.350000 Total energy: -1197.566790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.566790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.307004 (E_RNA) where: Base-Base interactions energy: -584.804 where: short stacking energy: -272.906 Base-Backbone interact. energy: -3.853 local terms energy: -421.649557 where: bonds (distance) C4'-P energy: -93.860 bonds (distance) P-C4' energy: -138.018 flat angles C4'-P-C4' energy: -101.184 flat angles P-C4'-P energy: -64.959 tors. eta vs tors. theta energy: -23.628 Dist. restrs. and SS energy: -187.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -2391.817000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.817000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.394001 (E_RNA) where: Base-Base interactions energy: -1457.261 where: short stacking energy: -639.217 Base-Backbone interact. energy: -3.338 local terms energy: -750.795619 where: bonds (distance) C4'-P energy: -151.642 bonds (distance) P-C4' energy: -156.353 flat angles C4'-P-C4' energy: -150.744 flat angles P-C4'-P energy: -115.459 tors. eta vs tors. theta energy: -176.597 Dist. restrs. and SS energy: -180.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -2260.456452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.456452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.874323 (E_RNA) where: Base-Base interactions energy: -1384.141 where: short stacking energy: -646.736 Base-Backbone interact. energy: 6.688 local terms energy: -710.421437 where: bonds (distance) C4'-P energy: -136.962 bonds (distance) P-C4' energy: -128.788 flat angles C4'-P-C4' energy: -166.652 flat angles P-C4'-P energy: -93.973 tors. eta vs tors. theta energy: -184.046 Dist. restrs. and SS energy: -172.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -2145.566159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.566159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.887019 (E_RNA) where: Base-Base interactions energy: -1226.761 where: short stacking energy: -620.049 Base-Backbone interact. energy: -0.989 local terms energy: -732.136464 where: bonds (distance) C4'-P energy: -127.824 bonds (distance) P-C4' energy: -155.622 flat angles C4'-P-C4' energy: -162.822 flat angles P-C4'-P energy: -90.873 tors. eta vs tors. theta energy: -194.995 Dist. restrs. and SS energy: -185.679 (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: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1962.100688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.100688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.532703 (E_RNA) where: Base-Base interactions energy: -1143.304 where: short stacking energy: -534.887 Base-Backbone interact. energy: -2.972 local terms energy: -626.256329 where: bonds (distance) C4'-P energy: -118.065 bonds (distance) P-C4' energy: -122.802 flat angles C4'-P-C4' energy: -151.492 flat angles P-C4'-P energy: -94.204 tors. eta vs tors. theta energy: -139.694 Dist. restrs. and SS energy: -189.568 (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: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1963.264195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.264195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.087413 (E_RNA) where: Base-Base interactions energy: -1150.790 where: short stacking energy: -539.156 Base-Backbone interact. energy: -2.115 local terms energy: -633.182014 where: bonds (distance) C4'-P energy: -136.524 bonds (distance) P-C4' energy: -128.889 flat angles C4'-P-C4' energy: -133.577 flat angles P-C4'-P energy: -85.706 tors. eta vs tors. theta energy: -148.486 Dist. restrs. and SS energy: -177.177 (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: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1745.552654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.552654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.155669 (E_RNA) where: Base-Base interactions energy: -1008.060 where: short stacking energy: -501.644 Base-Backbone interact. energy: -4.772 local terms energy: -552.323871 where: bonds (distance) C4'-P energy: -103.141 bonds (distance) P-C4' energy: -131.475 flat angles C4'-P-C4' energy: -134.371 flat angles P-C4'-P energy: -58.043 tors. eta vs tors. theta energy: -125.293 Dist. restrs. and SS energy: -180.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1588.951729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.951729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.554505 (E_RNA) where: Base-Base interactions energy: -875.031 where: short stacking energy: -375.102 Base-Backbone interact. energy: -1.530 local terms energy: -533.993414 where: bonds (distance) C4'-P energy: -102.646 bonds (distance) P-C4' energy: -131.500 flat angles C4'-P-C4' energy: -140.273 flat angles P-C4'-P energy: -91.768 tors. eta vs tors. theta energy: -67.807 Dist. restrs. and SS energy: -178.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1324.928531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.928531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.450496 (E_RNA) where: Base-Base interactions energy: -653.580 where: short stacking energy: -307.618 Base-Backbone interact. energy: -0.733 local terms energy: -491.138029 where: bonds (distance) C4'-P energy: -133.359 bonds (distance) P-C4' energy: -137.789 flat angles C4'-P-C4' energy: -96.171 flat angles P-C4'-P energy: -76.063 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: -179.478 (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: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1248.523376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.523376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.277101 (E_RNA) where: Base-Base interactions energy: -622.971 where: short stacking energy: -296.154 Base-Backbone interact. energy: 1.379 local terms energy: -452.684608 where: bonds (distance) C4'-P energy: -116.179 bonds (distance) P-C4' energy: -127.438 flat angles C4'-P-C4' energy: -116.568 flat angles P-C4'-P energy: -54.563 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: -174.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1176.754838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.754838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.799659 (E_RNA) where: Base-Base interactions energy: -593.464 where: short stacking energy: -252.201 Base-Backbone interact. energy: -1.908 local terms energy: -393.428265 where: bonds (distance) C4'-P energy: -108.406 bonds (distance) P-C4' energy: -114.820 flat angles C4'-P-C4' energy: -89.403 flat angles P-C4'-P energy: -66.787 tors. eta vs tors. theta energy: -14.012 Dist. restrs. and SS energy: -187.955 (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: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -2416.738540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.738540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.708127 (E_RNA) where: Base-Base interactions energy: -1499.771 where: short stacking energy: -689.694 Base-Backbone interact. energy: 2.335 local terms energy: -741.271942 where: bonds (distance) C4'-P energy: -137.614 bonds (distance) P-C4' energy: -152.197 flat angles C4'-P-C4' energy: -149.124 flat angles P-C4'-P energy: -119.366 tors. eta vs tors. theta energy: -182.970 Dist. restrs. and SS energy: -178.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -2276.295344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.295344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.242497 (E_RNA) where: Base-Base interactions energy: -1367.320 where: short stacking energy: -660.012 Base-Backbone interact. energy: -1.246 local terms energy: -741.677285 where: bonds (distance) C4'-P energy: -149.675 bonds (distance) P-C4' energy: -144.754 flat angles C4'-P-C4' energy: -147.754 flat angles P-C4'-P energy: -112.041 tors. eta vs tors. theta energy: -187.453 Dist. restrs. and SS energy: -166.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -2127.539929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.539929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.108383 (E_RNA) where: Base-Base interactions energy: -1221.038 where: short stacking energy: -592.723 Base-Backbone interact. energy: -1.959 local terms energy: -716.111227 where: bonds (distance) C4'-P energy: -131.523 bonds (distance) P-C4' energy: -150.165 flat angles C4'-P-C4' energy: -146.248 flat angles P-C4'-P energy: -105.131 tors. eta vs tors. theta energy: -183.045 Dist. restrs. and SS energy: -188.432 (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: 67 Temperature: 1.050000 Total energy: -2043.526342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.526342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.168615 (E_RNA) where: Base-Base interactions energy: -1181.031 where: short stacking energy: -563.508 Base-Backbone interact. energy: -0.811 local terms energy: -688.325963 where: bonds (distance) C4'-P energy: -141.784 bonds (distance) P-C4' energy: -136.987 flat angles C4'-P-C4' energy: -148.518 flat angles P-C4'-P energy: -102.807 tors. eta vs tors. theta energy: -158.230 Dist. restrs. and SS energy: -173.358 (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: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1923.437992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.437992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.546580 (E_RNA) where: Base-Base interactions energy: -1137.746 where: short stacking energy: -556.897 Base-Backbone interact. energy: 1.673 local terms energy: -600.473447 where: bonds (distance) C4'-P energy: -119.865 bonds (distance) P-C4' energy: -127.951 flat angles C4'-P-C4' energy: -124.264 flat angles P-C4'-P energy: -70.595 tors. eta vs tors. theta energy: -157.798 Dist. restrs. and SS energy: -186.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1771.958184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.958184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.881390 (E_RNA) where: Base-Base interactions energy: -984.053 where: short stacking energy: -467.983 Base-Backbone interact. energy: -1.535 local terms energy: -605.293954 where: bonds (distance) C4'-P energy: -120.544 bonds (distance) P-C4' energy: -137.794 flat angles C4'-P-C4' energy: -143.759 flat angles P-C4'-P energy: -87.248 tors. eta vs tors. theta energy: -115.948 Dist. restrs. and SS energy: -181.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1557.652979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.652979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.254884 (E_RNA) where: Base-Base interactions energy: -844.897 where: short stacking energy: -385.076 Base-Backbone interact. energy: -0.771 local terms energy: -527.587132 where: bonds (distance) C4'-P energy: -121.959 bonds (distance) P-C4' energy: -134.403 flat angles C4'-P-C4' energy: -123.589 flat angles P-C4'-P energy: -73.196 tors. eta vs tors. theta energy: -74.440 Dist. restrs. and SS energy: -184.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1350.335459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.335459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.677235 (E_RNA) where: Base-Base interactions energy: -692.326 where: short stacking energy: -333.981 Base-Backbone interact. energy: -1.594 local terms energy: -486.757902 where: bonds (distance) C4'-P energy: -125.277 bonds (distance) P-C4' energy: -124.496 flat angles C4'-P-C4' energy: -107.987 flat angles P-C4'-P energy: -85.874 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: -169.658 (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: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1240.952010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.952010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.869112 (E_RNA) where: Base-Base interactions energy: -608.530 where: short stacking energy: -294.949 Base-Backbone interact. energy: 0.049 local terms energy: -453.387647 where: bonds (distance) C4'-P energy: -102.297 bonds (distance) P-C4' energy: -133.313 flat angles C4'-P-C4' energy: -113.540 flat angles P-C4'-P energy: -65.655 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: -179.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1168.067948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.067948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.812837 (E_RNA) where: Base-Base interactions energy: -521.852 where: short stacking energy: -243.640 Base-Backbone interact. energy: 4.047 local terms energy: -468.007812 where: bonds (distance) C4'-P energy: -117.076 bonds (distance) P-C4' energy: -141.120 flat angles C4'-P-C4' energy: -120.074 flat angles P-C4'-P energy: -75.985 tors. eta vs tors. theta energy: -13.752 Dist. restrs. and SS energy: -182.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -2401.102720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.102720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.652393 (E_RNA) where: Base-Base interactions energy: -1452.169 where: short stacking energy: -676.623 Base-Backbone interact. energy: -2.228 local terms energy: -763.254913 where: bonds (distance) C4'-P energy: -141.226 bonds (distance) P-C4' energy: -143.967 flat angles C4'-P-C4' energy: -170.625 flat angles P-C4'-P energy: -119.044 tors. eta vs tors. theta energy: -188.394 Dist. restrs. and SS energy: -183.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -2310.605297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.605297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.278988 (E_RNA) where: Base-Base interactions energy: -1370.404 where: short stacking energy: -640.264 Base-Backbone interact. energy: -2.423 local terms energy: -764.452061 where: bonds (distance) C4'-P energy: -129.758 bonds (distance) P-C4' energy: -158.863 flat angles C4'-P-C4' energy: -158.674 flat angles P-C4'-P energy: -120.158 tors. eta vs tors. theta energy: -196.999 Dist. restrs. and SS energy: -173.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -2171.702698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.702698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.430770 (E_RNA) where: Base-Base interactions energy: -1264.324 where: short stacking energy: -614.828 Base-Backbone interact. energy: -3.156 local terms energy: -724.950261 where: bonds (distance) C4'-P energy: -136.716 bonds (distance) P-C4' energy: -145.952 flat angles C4'-P-C4' energy: -159.891 flat angles P-C4'-P energy: -111.555 tors. eta vs tors. theta energy: -170.836 Dist. restrs. and SS energy: -179.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -2007.951031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.951031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.987113 (E_RNA) where: Base-Base interactions energy: -1151.802 where: short stacking energy: -545.570 Base-Backbone interact. energy: -0.996 local terms energy: -683.189581 where: bonds (distance) C4'-P energy: -136.658 bonds (distance) P-C4' energy: -146.304 flat angles C4'-P-C4' energy: -135.605 flat angles P-C4'-P energy: -95.379 tors. eta vs tors. theta energy: -169.244 Dist. restrs. and SS energy: -171.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1946.131022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.131022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.944565 (E_RNA) where: Base-Base interactions energy: -1117.209 where: short stacking energy: -533.249 Base-Backbone interact. energy: -0.372 local terms energy: -638.363244 where: bonds (distance) C4'-P energy: -116.555 bonds (distance) P-C4' energy: -128.123 flat angles C4'-P-C4' energy: -147.514 flat angles P-C4'-P energy: -92.181 tors. eta vs tors. theta energy: -153.991 Dist. restrs. and SS energy: -190.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1754.891620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.891620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.815141 (E_RNA) where: Base-Base interactions energy: -986.681 where: short stacking energy: -468.441 Base-Backbone interact. energy: -4.149 local terms energy: -579.984309 where: bonds (distance) C4'-P energy: -124.015 bonds (distance) P-C4' energy: -138.867 flat angles C4'-P-C4' energy: -132.125 flat angles P-C4'-P energy: -78.333 tors. eta vs tors. theta energy: -106.644 Dist. restrs. and SS energy: -184.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1586.936366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.936366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.676048 (E_RNA) where: Base-Base interactions energy: -897.726 where: short stacking energy: -416.870 Base-Backbone interact. energy: -1.416 local terms energy: -508.534836 where: bonds (distance) C4'-P energy: -100.058 bonds (distance) P-C4' energy: -132.278 flat angles C4'-P-C4' energy: -123.320 flat angles P-C4'-P energy: -74.688 tors. eta vs tors. theta energy: -78.191 Dist. restrs. and SS energy: -179.260 (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: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1392.940537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.940537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.015237 (E_RNA) where: Base-Base interactions energy: -764.161 where: short stacking energy: -335.807 Base-Backbone interact. energy: -1.916 local terms energy: -459.937798 where: bonds (distance) C4'-P energy: -100.802 bonds (distance) P-C4' energy: -126.398 flat angles C4'-P-C4' energy: -106.509 flat angles P-C4'-P energy: -81.833 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: -166.925 (S_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: 68 Temperature: 1.300000 Total energy: -1253.939214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.939214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.979426 (E_RNA) where: Base-Base interactions energy: -632.428 where: short stacking energy: -320.081 Base-Backbone interact. energy: -3.225 local terms energy: -436.327170 where: bonds (distance) C4'-P energy: -111.546 bonds (distance) P-C4' energy: -122.690 flat angles C4'-P-C4' energy: -103.108 flat angles P-C4'-P energy: -65.191 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: -181.960 (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: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1194.730959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.730959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.076850 (E_RNA) where: Base-Base interactions energy: -612.306 where: short stacking energy: -291.016 Base-Backbone interact. energy: 4.419 local terms energy: -399.189392 where: bonds (distance) C4'-P energy: -110.469 bonds (distance) P-C4' energy: -123.661 flat angles C4'-P-C4' energy: -112.508 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -12.762 Dist. restrs. and SS energy: -187.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -2406.357206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.357206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.812720 (E_RNA) where: Base-Base interactions energy: -1448.839 where: short stacking energy: -671.392 Base-Backbone interact. energy: -2.601 local terms energy: -771.372561 where: bonds (distance) C4'-P energy: -150.927 bonds (distance) P-C4' energy: -151.961 flat angles C4'-P-C4' energy: -167.681 flat angles P-C4'-P energy: -108.540 tors. eta vs tors. theta energy: -192.264 Dist. restrs. and SS energy: -183.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -2263.647655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.647655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.055486 (E_RNA) where: Base-Base interactions energy: -1362.913 where: short stacking energy: -643.343 Base-Backbone interact. energy: -0.340 local terms energy: -726.802873 where: bonds (distance) C4'-P energy: -142.306 bonds (distance) P-C4' energy: -139.803 flat angles C4'-P-C4' energy: -155.439 flat angles P-C4'-P energy: -97.754 tors. eta vs tors. theta energy: -191.501 Dist. restrs. and SS energy: -173.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -2146.599836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.599836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.502255 (E_RNA) where: Base-Base interactions energy: -1246.092 where: short stacking energy: -585.114 Base-Backbone interact. energy: -2.540 local terms energy: -716.870166 where: bonds (distance) C4'-P energy: -129.087 bonds (distance) P-C4' energy: -154.836 flat angles C4'-P-C4' energy: -151.222 flat angles P-C4'-P energy: -109.556 tors. eta vs tors. theta energy: -172.169 Dist. restrs. and SS energy: -181.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -2016.231810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.231810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.699709 (E_RNA) where: Base-Base interactions energy: -1189.144 where: short stacking energy: -576.200 Base-Backbone interact. energy: 0.580 local terms energy: -647.135434 where: bonds (distance) C4'-P energy: -110.553 bonds (distance) P-C4' energy: -146.357 flat angles C4'-P-C4' energy: -146.319 flat angles P-C4'-P energy: -99.202 tors. eta vs tors. theta energy: -144.704 Dist. restrs. and SS energy: -180.532 (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: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1994.464667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.464667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.099735 (E_RNA) where: Base-Base interactions energy: -1176.751 where: short stacking energy: -557.061 Base-Backbone interact. energy: 7.254 local terms energy: -635.602379 where: bonds (distance) C4'-P energy: -122.159 bonds (distance) P-C4' energy: -122.823 flat angles C4'-P-C4' energy: -144.437 flat angles P-C4'-P energy: -94.942 tors. eta vs tors. theta energy: -151.241 Dist. restrs. and SS energy: -189.365 (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: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1753.225418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.225418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.717685 (E_RNA) where: Base-Base interactions energy: -981.663 where: short stacking energy: -432.818 Base-Backbone interact. energy: -2.105 local terms energy: -588.949413 where: bonds (distance) C4'-P energy: -131.615 bonds (distance) P-C4' energy: -122.123 flat angles C4'-P-C4' energy: -130.020 flat angles P-C4'-P energy: -92.869 tors. eta vs tors. theta energy: -112.323 Dist. restrs. and SS energy: -180.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1586.671211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.671211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.015957 (E_RNA) where: Base-Base interactions energy: -881.312 where: short stacking energy: -413.178 Base-Backbone interact. energy: 0.205 local terms energy: -529.909037 where: bonds (distance) C4'-P energy: -115.219 bonds (distance) P-C4' energy: -120.535 flat angles C4'-P-C4' energy: -128.431 flat angles P-C4'-P energy: -70.490 tors. eta vs tors. theta energy: -95.235 Dist. restrs. and SS energy: -175.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1377.652069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.652069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.540699 (E_RNA) where: Base-Base interactions energy: -744.517 where: short stacking energy: -335.482 Base-Backbone interact. energy: -1.872 local terms energy: -458.151745 where: bonds (distance) C4'-P energy: -124.731 bonds (distance) P-C4' energy: -118.453 flat angles C4'-P-C4' energy: -119.485 flat angles P-C4'-P energy: -63.779 tors. eta vs tors. theta energy: -31.703 Dist. restrs. and SS energy: -173.111 (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: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1220.345670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.345670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.601539 (E_RNA) where: Base-Base interactions energy: -589.737 where: short stacking energy: -261.229 Base-Backbone interact. energy: 0.810 local terms energy: -441.674099 where: bonds (distance) C4'-P energy: -118.870 bonds (distance) P-C4' energy: -133.534 flat angles C4'-P-C4' energy: -95.292 flat angles P-C4'-P energy: -70.029 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: -189.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1216.269390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.269390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.164775 (E_RNA) where: Base-Base interactions energy: -615.340 where: short stacking energy: -262.882 Base-Backbone interact. energy: 1.814 local terms energy: -418.639070 where: bonds (distance) C4'-P energy: -95.843 bonds (distance) P-C4' energy: -124.823 flat angles C4'-P-C4' energy: -109.786 flat angles P-C4'-P energy: -65.468 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: -184.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -2380.252386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.252386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.768209 (E_RNA) where: Base-Base interactions energy: -1431.257 where: short stacking energy: -659.397 Base-Backbone interact. energy: -3.616 local terms energy: -768.894823 where: bonds (distance) C4'-P energy: -150.286 bonds (distance) P-C4' energy: -150.434 flat angles C4'-P-C4' energy: -159.334 flat angles P-C4'-P energy: -117.099 tors. eta vs tors. theta energy: -191.742 Dist. restrs. and SS energy: -176.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -2237.507463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.507463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.441242 (E_RNA) where: Base-Base interactions energy: -1334.301 where: short stacking energy: -624.134 Base-Backbone interact. energy: -3.640 local terms energy: -723.500538 where: bonds (distance) C4'-P energy: -134.898 bonds (distance) P-C4' energy: -153.508 flat angles C4'-P-C4' energy: -160.443 flat angles P-C4'-P energy: -92.248 tors. eta vs tors. theta energy: -182.403 Dist. restrs. and SS energy: -176.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -2129.426225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.426225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.734622 (E_RNA) where: Base-Base interactions energy: -1228.906 where: short stacking energy: -597.011 Base-Backbone interact. energy: 1.070 local terms energy: -717.898136 where: bonds (distance) C4'-P energy: -150.917 bonds (distance) P-C4' energy: -134.290 flat angles C4'-P-C4' energy: -151.636 flat angles P-C4'-P energy: -106.905 tors. eta vs tors. theta energy: -174.150 Dist. restrs. and SS energy: -183.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -2056.879796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.879796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.014941 (E_RNA) where: Base-Base interactions energy: -1204.124 where: short stacking energy: -570.804 Base-Backbone interact. energy: -3.459 local terms energy: -665.432183 where: bonds (distance) C4'-P energy: -125.861 bonds (distance) P-C4' energy: -120.868 flat angles C4'-P-C4' energy: -158.197 flat angles P-C4'-P energy: -92.533 tors. eta vs tors. theta energy: -167.974 Dist. restrs. and SS energy: -183.865 (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: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1938.776263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.776263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.996141 (E_RNA) where: Base-Base interactions energy: -1133.238 where: short stacking energy: -539.059 Base-Backbone interact. energy: -0.586 local terms energy: -620.172853 where: bonds (distance) C4'-P energy: -131.228 bonds (distance) P-C4' energy: -124.478 flat angles C4'-P-C4' energy: -135.640 flat angles P-C4'-P energy: -82.014 tors. eta vs tors. theta energy: -146.813 Dist. restrs. and SS energy: -184.780 (S_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: 70 Temperature: 1.150000 Total energy: -1760.188232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.188232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.600266 (E_RNA) where: Base-Base interactions energy: -969.276 where: short stacking energy: -466.375 Base-Backbone interact. energy: -3.456 local terms energy: -609.868634 where: bonds (distance) C4'-P energy: -134.433 bonds (distance) P-C4' energy: -120.590 flat angles C4'-P-C4' energy: -131.280 flat angles P-C4'-P energy: -98.400 tors. eta vs tors. theta energy: -125.167 Dist. restrs. and SS energy: -177.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1577.517181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.517181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.275197 (E_RNA) where: Base-Base interactions energy: -858.168 where: short stacking energy: -390.683 Base-Backbone interact. energy: -0.380 local terms energy: -539.727192 where: bonds (distance) C4'-P energy: -129.625 bonds (distance) P-C4' energy: -131.701 flat angles C4'-P-C4' energy: -134.002 flat angles P-C4'-P energy: -70.095 tors. eta vs tors. theta energy: -74.305 Dist. restrs. and SS energy: -179.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1343.420068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.420068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.145504 (E_RNA) where: Base-Base interactions energy: -687.035 where: short stacking energy: -333.055 Base-Backbone interact. energy: 1.401 local terms energy: -492.510892 where: bonds (distance) C4'-P energy: -115.290 bonds (distance) P-C4' energy: -140.463 flat angles C4'-P-C4' energy: -111.755 flat angles P-C4'-P energy: -70.349 tors. eta vs tors. theta energy: -54.654 Dist. restrs. and SS energy: -165.275 (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: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1278.583788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.583788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.926474 (E_RNA) where: Base-Base interactions energy: -634.902 where: short stacking energy: -306.834 Base-Backbone interact. energy: 0.584 local terms energy: -461.608199 where: bonds (distance) C4'-P energy: -105.766 bonds (distance) P-C4' energy: -137.670 flat angles C4'-P-C4' energy: -101.473 flat angles P-C4'-P energy: -72.626 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: -182.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1205.631937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.631937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.481396 (E_RNA) where: Base-Base interactions energy: -597.897 where: short stacking energy: -260.797 Base-Backbone interact. energy: 2.411 local terms energy: -435.995508 where: bonds (distance) C4'-P energy: -106.753 bonds (distance) P-C4' energy: -127.129 flat angles C4'-P-C4' energy: -106.622 flat angles P-C4'-P energy: -78.067 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: -174.151 (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: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -2396.453911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.453911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.782074 (E_RNA) where: Base-Base interactions energy: -1467.485 where: short stacking energy: -697.226 Base-Backbone interact. energy: -1.815 local terms energy: -750.482104 where: bonds (distance) C4'-P energy: -154.303 bonds (distance) P-C4' energy: -138.067 flat angles C4'-P-C4' energy: -161.338 flat angles P-C4'-P energy: -102.124 tors. eta vs tors. theta energy: -194.650 Dist. restrs. and SS energy: -176.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -2215.408477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.408477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.062610 (E_RNA) where: Base-Base interactions energy: -1337.589 where: short stacking energy: -633.018 Base-Backbone interact. energy: -1.861 local terms energy: -699.613412 where: bonds (distance) C4'-P energy: -141.399 bonds (distance) P-C4' energy: -147.637 flat angles C4'-P-C4' energy: -154.953 flat angles P-C4'-P energy: -84.375 tors. eta vs tors. theta energy: -171.250 Dist. restrs. and SS energy: -176.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -2139.017824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.017824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.478972 (E_RNA) where: Base-Base interactions energy: -1244.514 where: short stacking energy: -605.536 Base-Backbone interact. energy: -0.485 local terms energy: -704.480059 where: bonds (distance) C4'-P energy: -133.601 bonds (distance) P-C4' energy: -125.586 flat angles C4'-P-C4' energy: -158.554 flat angles P-C4'-P energy: -102.901 tors. eta vs tors. theta energy: -183.838 Dist. restrs. and SS energy: -189.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -2064.003288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.003288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.513217 (E_RNA) where: Base-Base interactions energy: -1207.750 where: short stacking energy: -578.660 Base-Backbone interact. energy: -2.485 local terms energy: -669.277489 where: bonds (distance) C4'-P energy: -136.059 bonds (distance) P-C4' energy: -122.905 flat angles C4'-P-C4' energy: -152.993 flat angles P-C4'-P energy: -84.223 tors. eta vs tors. theta energy: -173.099 Dist. restrs. and SS energy: -184.490 (S_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: 71 Temperature: 1.100000 Total energy: -1965.048987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.048987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.137166 (E_RNA) where: Base-Base interactions energy: -1138.511 where: short stacking energy: -525.402 Base-Backbone interact. energy: -0.124 local terms energy: -643.502332 where: bonds (distance) C4'-P energy: -136.603 bonds (distance) P-C4' energy: -130.528 flat angles C4'-P-C4' energy: -155.008 flat angles P-C4'-P energy: -82.600 tors. eta vs tors. theta energy: -138.762 Dist. restrs. and SS energy: -182.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1745.814352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.814352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.371944 (E_RNA) where: Base-Base interactions energy: -981.979 where: short stacking energy: -454.813 Base-Backbone interact. energy: -2.862 local terms energy: -582.530784 where: bonds (distance) C4'-P energy: -129.643 bonds (distance) P-C4' energy: -122.401 flat angles C4'-P-C4' energy: -141.192 flat angles P-C4'-P energy: -68.268 tors. eta vs tors. theta energy: -121.027 Dist. restrs. and SS energy: -178.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1550.519776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.519776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.723961 (E_RNA) where: Base-Base interactions energy: -837.900 where: short stacking energy: -380.999 Base-Backbone interact. energy: -0.552 local terms energy: -531.271885 where: bonds (distance) C4'-P energy: -124.995 bonds (distance) P-C4' energy: -123.762 flat angles C4'-P-C4' energy: -139.731 flat angles P-C4'-P energy: -65.826 tors. eta vs tors. theta energy: -76.958 Dist. restrs. and SS energy: -180.796 (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: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1334.096527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.096527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.440235 (E_RNA) where: Base-Base interactions energy: -675.637 where: short stacking energy: -328.974 Base-Backbone interact. energy: -2.612 local terms energy: -474.191611 where: bonds (distance) C4'-P energy: -111.308 bonds (distance) P-C4' energy: -131.728 flat angles C4'-P-C4' energy: -119.160 flat angles P-C4'-P energy: -66.451 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: -181.656 (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: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1233.392338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.392338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.056346 (E_RNA) where: Base-Base interactions energy: -626.268 where: short stacking energy: -280.736 Base-Backbone interact. energy: -4.949 local terms energy: -420.839421 where: bonds (distance) C4'-P energy: -107.918 bonds (distance) P-C4' energy: -109.994 flat angles C4'-P-C4' energy: -117.361 flat angles P-C4'-P energy: -77.026 tors. eta vs tors. theta energy: -8.541 Dist. restrs. and SS energy: -181.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1225.433646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.433646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.229482 (E_RNA) where: Base-Base interactions energy: -636.384 where: short stacking energy: -286.785 Base-Backbone interact. energy: 0.882 local terms energy: -415.727473 where: bonds (distance) C4'-P energy: -102.622 bonds (distance) P-C4' energy: -103.378 flat angles C4'-P-C4' energy: -94.578 flat angles P-C4'-P energy: -74.796 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: -174.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -2363.291030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.291030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.668864 (E_RNA) where: Base-Base interactions energy: -1449.369 where: short stacking energy: -674.115 Base-Backbone interact. energy: 1.516 local terms energy: -736.816030 where: bonds (distance) C4'-P energy: -140.490 bonds (distance) P-C4' energy: -146.882 flat angles C4'-P-C4' energy: -143.979 flat angles P-C4'-P energy: -113.969 tors. eta vs tors. theta energy: -191.497 Dist. restrs. and SS energy: -178.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -2204.017906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.017906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.224277 (E_RNA) where: Base-Base interactions energy: -1300.182 where: short stacking energy: -615.280 Base-Backbone interact. energy: -1.951 local terms energy: -718.091546 where: bonds (distance) C4'-P energy: -135.432 bonds (distance) P-C4' energy: -142.495 flat angles C4'-P-C4' energy: -157.003 flat angles P-C4'-P energy: -106.839 tors. eta vs tors. theta energy: -176.323 Dist. restrs. and SS energy: -183.794 (S_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: 72 Temperature: 1.000000 Total energy: -2198.931858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.931858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.162414 (E_RNA) where: Base-Base interactions energy: -1297.664 where: short stacking energy: -628.167 Base-Backbone interact. energy: -2.194 local terms energy: -711.304868 where: bonds (distance) C4'-P energy: -146.717 bonds (distance) P-C4' energy: -136.996 flat angles C4'-P-C4' energy: -145.598 flat angles P-C4'-P energy: -91.489 tors. eta vs tors. theta energy: -190.504 Dist. restrs. and SS energy: -187.769 (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: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -2055.312356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.312356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.139248 (E_RNA) where: Base-Base interactions energy: -1198.257 where: short stacking energy: -595.224 Base-Backbone interact. energy: -1.260 local terms energy: -682.622690 where: bonds (distance) C4'-P energy: -142.103 bonds (distance) P-C4' energy: -134.381 flat angles C4'-P-C4' energy: -155.252 flat angles P-C4'-P energy: -93.334 tors. eta vs tors. theta energy: -157.552 Dist. restrs. and SS energy: -173.173 (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: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1975.134264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.134264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.008826 (E_RNA) where: Base-Base interactions energy: -1161.950 where: short stacking energy: -527.269 Base-Backbone interact. energy: -1.320 local terms energy: -630.738209 where: bonds (distance) C4'-P energy: -111.569 bonds (distance) P-C4' energy: -135.731 flat angles C4'-P-C4' energy: -121.380 flat angles P-C4'-P energy: -97.035 tors. eta vs tors. theta energy: -165.024 Dist. restrs. and SS energy: -181.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1715.958265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.958265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.097995 (E_RNA) where: Base-Base interactions energy: -916.376 where: short stacking energy: -465.012 Base-Backbone interact. energy: -0.460 local terms energy: -623.262434 where: bonds (distance) C4'-P energy: -137.398 bonds (distance) P-C4' energy: -151.962 flat angles C4'-P-C4' energy: -139.507 flat angles P-C4'-P energy: -92.141 tors. eta vs tors. theta energy: -102.256 Dist. restrs. and SS energy: -175.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1485.878147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.878147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.111157 (E_RNA) where: Base-Base interactions energy: -789.152 where: short stacking energy: -379.943 Base-Backbone interact. energy: -1.181 local terms energy: -524.778298 where: bonds (distance) C4'-P energy: -117.660 bonds (distance) P-C4' energy: -133.234 flat angles C4'-P-C4' energy: -115.590 flat angles P-C4'-P energy: -78.081 tors. eta vs tors. theta energy: -80.214 Dist. restrs. and SS energy: -170.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1319.473970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.473970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.673329 (E_RNA) where: Base-Base interactions energy: -682.573 where: short stacking energy: -310.944 Base-Backbone interact. energy: 1.472 local terms energy: -457.572184 where: bonds (distance) C4'-P energy: -112.446 bonds (distance) P-C4' energy: -125.962 flat angles C4'-P-C4' energy: -139.647 flat angles P-C4'-P energy: -49.390 tors. eta vs tors. theta energy: -30.127 Dist. restrs. and SS energy: -180.801 (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: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1250.594683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.594683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.438969 (E_RNA) where: Base-Base interactions energy: -578.166 where: short stacking energy: -271.142 Base-Backbone interact. energy: -0.980 local terms energy: -489.292536 where: bonds (distance) C4'-P energy: -122.510 bonds (distance) P-C4' energy: -122.544 flat angles C4'-P-C4' energy: -126.797 flat angles P-C4'-P energy: -85.995 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: -182.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1170.260159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.260159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.016463 (E_RNA) where: Base-Base interactions energy: -548.904 where: short stacking energy: -238.275 Base-Backbone interact. energy: -0.231 local terms energy: -450.880784 where: bonds (distance) C4'-P energy: -107.001 bonds (distance) P-C4' energy: -135.917 flat angles C4'-P-C4' energy: -106.636 flat angles P-C4'-P energy: -86.016 tors. eta vs tors. theta energy: -15.310 Dist. restrs. and SS energy: -170.244 (S_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: -2380.105953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.105953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.564053 (E_RNA) where: Base-Base interactions energy: -1404.113 where: short stacking energy: -679.026 Base-Backbone interact. energy: -0.817 local terms energy: -796.634001 where: bonds (distance) C4'-P energy: -144.369 bonds (distance) P-C4' energy: -166.094 flat angles C4'-P-C4' energy: -165.385 flat angles P-C4'-P energy: -113.324 tors. eta vs tors. theta energy: -207.461 Dist. restrs. and SS energy: -178.542 (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: 73 Temperature: 0.950000 Total energy: -2294.982187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.982187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.406012 (E_RNA) where: Base-Base interactions energy: -1368.725 where: short stacking energy: -659.326 Base-Backbone interact. energy: -2.506 local terms energy: -742.174606 where: bonds (distance) C4'-P energy: -141.163 bonds (distance) P-C4' energy: -143.669 flat angles C4'-P-C4' energy: -158.737 flat angles P-C4'-P energy: -99.711 tors. eta vs tors. theta energy: -198.896 Dist. restrs. and SS energy: -181.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -2158.640845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.640845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.706792 (E_RNA) where: Base-Base interactions energy: -1310.173 where: short stacking energy: -579.722 Base-Backbone interact. energy: 0.621 local terms energy: -672.155600 where: bonds (distance) C4'-P energy: -126.450 bonds (distance) P-C4' energy: -140.471 flat angles C4'-P-C4' energy: -153.864 flat angles P-C4'-P energy: -94.176 tors. eta vs tors. theta energy: -157.194 Dist. restrs. and SS energy: -176.934 (S_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: 73 Temperature: 1.050000 Total energy: -2082.298653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.298653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.767521 (E_RNA) where: Base-Base interactions energy: -1233.252 where: short stacking energy: -557.942 Base-Backbone interact. energy: -2.052 local terms energy: -665.464348 where: bonds (distance) C4'-P energy: -133.797 bonds (distance) P-C4' energy: -129.620 flat angles C4'-P-C4' energy: -137.129 flat angles P-C4'-P energy: -100.315 tors. eta vs tors. theta energy: -164.604 Dist. restrs. and SS energy: -181.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1937.083389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.083389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.864948 (E_RNA) where: Base-Base interactions energy: -1107.078 where: short stacking energy: -518.233 Base-Backbone interact. energy: -1.113 local terms energy: -646.673333 where: bonds (distance) C4'-P energy: -142.514 bonds (distance) P-C4' energy: -123.015 flat angles C4'-P-C4' energy: -147.720 flat angles P-C4'-P energy: -100.361 tors. eta vs tors. theta energy: -133.063 Dist. restrs. and SS energy: -182.218 (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: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1707.089916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.089916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.074298 (E_RNA) where: Base-Base interactions energy: -932.718 where: short stacking energy: -423.460 Base-Backbone interact. energy: -2.665 local terms energy: -586.690621 where: bonds (distance) C4'-P energy: -130.812 bonds (distance) P-C4' energy: -135.889 flat angles C4'-P-C4' energy: -127.973 flat angles P-C4'-P energy: -95.516 tors. eta vs tors. theta energy: -96.501 Dist. restrs. and SS energy: -185.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1552.704933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.704933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.171671 (E_RNA) where: Base-Base interactions energy: -851.936 where: short stacking energy: -378.641 Base-Backbone interact. energy: 7.963 local terms energy: -527.198795 where: bonds (distance) C4'-P energy: -124.451 bonds (distance) P-C4' energy: -142.469 flat angles C4'-P-C4' energy: -117.212 flat angles P-C4'-P energy: -86.195 tors. eta vs tors. theta energy: -56.872 Dist. restrs. and SS energy: -181.533 (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: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1371.529926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.529926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.014062 (E_RNA) where: Base-Base interactions energy: -666.924 where: short stacking energy: -354.260 Base-Backbone interact. energy: 0.727 local terms energy: -537.816902 where: bonds (distance) C4'-P energy: -104.384 bonds (distance) P-C4' energy: -144.212 flat angles C4'-P-C4' energy: -139.719 flat angles P-C4'-P energy: -72.994 tors. eta vs tors. theta energy: -76.509 Dist. restrs. and SS energy: -167.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1288.768539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.768539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.300149 (E_RNA) where: Base-Base interactions energy: -639.309 where: short stacking energy: -276.665 Base-Backbone interact. energy: 8.750 local terms energy: -466.741388 where: bonds (distance) C4'-P energy: -114.871 bonds (distance) P-C4' energy: -117.956 flat angles C4'-P-C4' energy: -135.785 flat angles P-C4'-P energy: -71.532 tors. eta vs tors. theta energy: -26.597 Dist. restrs. and SS energy: -191.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1207.593649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.593649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.909768 (E_RNA) where: Base-Base interactions energy: -587.968 where: short stacking energy: -270.078 Base-Backbone interact. energy: 3.374 local terms energy: -446.316417 where: bonds (distance) C4'-P energy: -105.531 bonds (distance) P-C4' energy: -129.341 flat angles C4'-P-C4' energy: -112.277 flat angles P-C4'-P energy: -69.762 tors. eta vs tors. theta energy: -29.406 Dist. restrs. and SS energy: -176.684 (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: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -2409.379845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.379845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.311509 (E_RNA) where: Base-Base interactions energy: -1466.189 where: short stacking energy: -712.058 Base-Backbone interact. energy: 0.351 local terms energy: -760.473448 where: bonds (distance) C4'-P energy: -132.259 bonds (distance) P-C4' energy: -133.156 flat angles C4'-P-C4' energy: -168.056 flat angles P-C4'-P energy: -115.831 tors. eta vs tors. theta energy: -211.172 Dist. restrs. and SS energy: -183.068 (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: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -2325.261976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.261976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.702777 (E_RNA) where: Base-Base interactions energy: -1378.026 where: short stacking energy: -664.380 Base-Backbone interact. energy: -3.933 local terms energy: -766.744634 where: bonds (distance) C4'-P energy: -131.441 bonds (distance) P-C4' energy: -156.492 flat angles C4'-P-C4' energy: -174.906 flat angles P-C4'-P energy: -102.460 tors. eta vs tors. theta energy: -201.446 Dist. restrs. and SS energy: -176.559 (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: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -2191.013649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.013649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.936387 (E_RNA) where: Base-Base interactions energy: -1283.760 where: short stacking energy: -597.121 Base-Backbone interact. energy: 1.930 local terms energy: -713.106358 where: bonds (distance) C4'-P energy: -128.442 bonds (distance) P-C4' energy: -137.662 flat angles C4'-P-C4' energy: -162.196 flat angles P-C4'-P energy: -93.367 tors. eta vs tors. theta energy: -191.439 Dist. restrs. and SS energy: -196.077 (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: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -2044.828033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.828033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.264561 (E_RNA) where: Base-Base interactions energy: -1212.986 where: short stacking energy: -546.101 Base-Backbone interact. energy: -4.313 local terms energy: -647.965692 where: bonds (distance) C4'-P energy: -129.333 bonds (distance) P-C4' energy: -124.307 flat angles C4'-P-C4' energy: -152.790 flat angles P-C4'-P energy: -97.371 tors. eta vs tors. theta energy: -144.165 Dist. restrs. and SS energy: -179.563 (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: 74 Temperature: 1.100000 Total energy: -1921.611246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.611246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.508615 (E_RNA) where: Base-Base interactions energy: -1110.953 where: short stacking energy: -559.886 Base-Backbone interact. energy: -0.473 local terms energy: -628.082004 where: bonds (distance) C4'-P energy: -116.004 bonds (distance) P-C4' energy: -126.900 flat angles C4'-P-C4' energy: -145.282 flat angles P-C4'-P energy: -96.601 tors. eta vs tors. theta energy: -143.296 Dist. restrs. and SS energy: -182.103 (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: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1765.845525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.845525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.036502 (E_RNA) where: Base-Base interactions energy: -991.426 where: short stacking energy: -463.346 Base-Backbone interact. energy: -2.824 local terms energy: -583.785742 where: bonds (distance) C4'-P energy: -124.491 bonds (distance) P-C4' energy: -132.497 flat angles C4'-P-C4' energy: -125.632 flat angles P-C4'-P energy: -77.880 tors. eta vs tors. theta energy: -123.286 Dist. restrs. and SS energy: -187.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1588.851492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.851492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.295936 (E_RNA) where: Base-Base interactions energy: -855.961 where: short stacking energy: -389.704 Base-Backbone interact. energy: -2.264 local terms energy: -551.071192 where: bonds (distance) C4'-P energy: -121.677 bonds (distance) P-C4' energy: -133.863 flat angles C4'-P-C4' energy: -144.951 flat angles P-C4'-P energy: -81.128 tors. eta vs tors. theta energy: -69.453 Dist. restrs. and SS energy: -179.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1353.856430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.856430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.861049 (E_RNA) where: Base-Base interactions energy: -691.179 where: short stacking energy: -354.956 Base-Backbone interact. energy: -2.042 local terms energy: -490.639843 where: bonds (distance) C4'-P energy: -120.933 bonds (distance) P-C4' energy: -133.684 flat angles C4'-P-C4' energy: -109.743 flat angles P-C4'-P energy: -64.779 tors. eta vs tors. theta energy: -61.500 Dist. restrs. and SS energy: -169.995 (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: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1263.864037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.864037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.974955 (E_RNA) where: Base-Base interactions energy: -639.148 where: short stacking energy: -280.555 Base-Backbone interact. energy: 0.274 local terms energy: -439.101596 where: bonds (distance) C4'-P energy: -103.290 bonds (distance) P-C4' energy: -130.227 flat angles C4'-P-C4' energy: -98.965 flat angles P-C4'-P energy: -68.422 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: -185.889 (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: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1184.953599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.953599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.709694 (E_RNA) where: Base-Base interactions energy: -600.738 where: short stacking energy: -265.835 Base-Backbone interact. energy: 5.511 local terms energy: -408.482494 where: bonds (distance) C4'-P energy: -112.365 bonds (distance) P-C4' energy: -101.305 flat angles C4'-P-C4' energy: -113.020 flat angles P-C4'-P energy: -63.135 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: -181.244 (S_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: -2396.329888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.329888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.490075 (E_RNA) where: Base-Base interactions energy: -1450.574 where: short stacking energy: -683.833 Base-Backbone interact. energy: -4.000 local terms energy: -758.915441 where: bonds (distance) C4'-P energy: -141.593 bonds (distance) P-C4' energy: -153.170 flat angles C4'-P-C4' energy: -157.287 flat angles P-C4'-P energy: -112.353 tors. eta vs tors. theta energy: -194.512 Dist. restrs. and SS energy: -182.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -2264.880827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.880827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.321956 (E_RNA) where: Base-Base interactions energy: -1355.924 where: short stacking energy: -655.741 Base-Backbone interact. energy: -0.291 local terms energy: -729.107150 where: bonds (distance) C4'-P energy: -137.702 bonds (distance) P-C4' energy: -138.573 flat angles C4'-P-C4' energy: -161.485 flat angles P-C4'-P energy: -109.455 tors. eta vs tors. theta energy: -181.893 Dist. restrs. and SS energy: -179.559 (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: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -2224.148006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.148006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.669098 (E_RNA) where: Base-Base interactions energy: -1328.094 where: short stacking energy: -607.906 Base-Backbone interact. energy: -0.375 local terms energy: -714.200159 where: bonds (distance) C4'-P energy: -140.739 bonds (distance) P-C4' energy: -154.961 flat angles C4'-P-C4' energy: -144.439 flat angles P-C4'-P energy: -91.089 tors. eta vs tors. theta energy: -182.971 Dist. restrs. and SS energy: -181.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1936.886452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.886452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.224932 (E_RNA) where: Base-Base interactions energy: -1131.373 where: short stacking energy: -516.424 Base-Backbone interact. energy: -3.005 local terms energy: -624.847560 where: bonds (distance) C4'-P energy: -112.225 bonds (distance) P-C4' energy: -134.462 flat angles C4'-P-C4' energy: -135.218 flat angles P-C4'-P energy: -99.734 tors. eta vs tors. theta energy: -143.208 Dist. restrs. and SS energy: -177.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1949.269744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.269744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.378926 (E_RNA) where: Base-Base interactions energy: -1142.515 where: short stacking energy: -528.714 Base-Backbone interact. energy: 0.645 local terms energy: -630.508163 where: bonds (distance) C4'-P energy: -111.761 bonds (distance) P-C4' energy: -137.160 flat angles C4'-P-C4' energy: -140.228 flat angles P-C4'-P energy: -108.158 tors. eta vs tors. theta energy: -133.201 Dist. restrs. and SS energy: -176.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1758.631341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.631341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.887992 (E_RNA) where: Base-Base interactions energy: -1000.461 where: short stacking energy: -455.461 Base-Backbone interact. energy: -0.012 local terms energy: -580.415591 where: bonds (distance) C4'-P energy: -132.018 bonds (distance) P-C4' energy: -120.907 flat angles C4'-P-C4' energy: -130.462 flat angles P-C4'-P energy: -90.689 tors. eta vs tors. theta energy: -106.340 Dist. restrs. and SS energy: -177.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1586.190772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.190772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.739642 (E_RNA) where: Base-Base interactions energy: -855.624 where: short stacking energy: -362.970 Base-Backbone interact. energy: -2.699 local terms energy: -543.417572 where: bonds (distance) C4'-P energy: -117.240 bonds (distance) P-C4' energy: -124.863 flat angles C4'-P-C4' energy: -141.636 flat angles P-C4'-P energy: -92.122 tors. eta vs tors. theta energy: -67.556 Dist. restrs. and SS energy: -184.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1342.326355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.326355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.524905 (E_RNA) where: Base-Base interactions energy: -701.853 where: short stacking energy: -324.175 Base-Backbone interact. energy: -2.372 local terms energy: -469.299859 where: bonds (distance) C4'-P energy: -121.546 bonds (distance) P-C4' energy: -117.938 flat angles C4'-P-C4' energy: -104.383 flat angles P-C4'-P energy: -66.611 tors. eta vs tors. theta energy: -58.821 Dist. restrs. and SS energy: -168.801 (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: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1208.025366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.025366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.833660 (E_RNA) where: Base-Base interactions energy: -635.727 where: short stacking energy: -294.939 Base-Backbone interact. energy: 3.190 local terms energy: -389.296611 where: bonds (distance) C4'-P energy: -113.406 bonds (distance) P-C4' energy: -89.565 flat angles C4'-P-C4' energy: -101.410 flat angles P-C4'-P energy: -61.916 tors. eta vs tors. theta energy: -23.000 Dist. restrs. and SS energy: -186.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1196.602658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.602658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.958373 (E_RNA) where: Base-Base interactions energy: -635.258 where: short stacking energy: -292.440 Base-Backbone interact. energy: 0.155 local terms energy: -383.855299 where: bonds (distance) C4'-P energy: -85.533 bonds (distance) P-C4' energy: -103.579 flat angles C4'-P-C4' energy: -102.364 flat angles P-C4'-P energy: -72.722 tors. eta vs tors. theta energy: -19.657 Dist. restrs. and SS energy: -177.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -2390.789372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.789372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.188460 (E_RNA) where: Base-Base interactions energy: -1401.386 where: short stacking energy: -710.472 Base-Backbone interact. energy: -3.207 local terms energy: -799.595441 where: bonds (distance) C4'-P energy: -153.492 bonds (distance) P-C4' energy: -146.833 flat angles C4'-P-C4' energy: -170.603 flat angles P-C4'-P energy: -117.856 tors. eta vs tors. theta energy: -210.811 Dist. restrs. and SS energy: -186.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -2308.665285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.665285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.942372 (E_RNA) where: Base-Base interactions energy: -1402.055 where: short stacking energy: -664.292 Base-Backbone interact. energy: -2.255 local terms energy: -721.631854 where: bonds (distance) C4'-P energy: -145.381 bonds (distance) P-C4' energy: -137.109 flat angles C4'-P-C4' energy: -164.294 flat angles P-C4'-P energy: -93.913 tors. eta vs tors. theta energy: -180.935 Dist. restrs. and SS energy: -182.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -2187.689804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.689804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.456007 (E_RNA) where: Base-Base interactions energy: -1304.812 where: short stacking energy: -602.515 Base-Backbone interact. energy: -1.663 local terms energy: -701.980614 where: bonds (distance) C4'-P energy: -143.770 bonds (distance) P-C4' energy: -140.920 flat angles C4'-P-C4' energy: -156.559 flat angles P-C4'-P energy: -80.557 tors. eta vs tors. theta energy: -180.174 Dist. restrs. and SS energy: -179.234 (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: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1996.070829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.070829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.330240 (E_RNA) where: Base-Base interactions energy: -1153.609 where: short stacking energy: -564.904 Base-Backbone interact. energy: 1.323 local terms energy: -658.043527 where: bonds (distance) C4'-P energy: -132.923 bonds (distance) P-C4' energy: -132.354 flat angles C4'-P-C4' energy: -153.645 flat angles P-C4'-P energy: -81.897 tors. eta vs tors. theta energy: -157.225 Dist. restrs. and SS energy: -185.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1940.529623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.529623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.430902 (E_RNA) where: Base-Base interactions energy: -1108.278 where: short stacking energy: -507.600 Base-Backbone interact. energy: -3.768 local terms energy: -645.384245 where: bonds (distance) C4'-P energy: -131.810 bonds (distance) P-C4' energy: -146.700 flat angles C4'-P-C4' energy: -138.963 flat angles P-C4'-P energy: -77.519 tors. eta vs tors. theta energy: -150.393 Dist. restrs. and SS energy: -183.099 (S_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: 76 Temperature: 1.150000 Total energy: -1693.196247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.196247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.822573 (E_RNA) where: Base-Base interactions energy: -970.615 where: short stacking energy: -452.049 Base-Backbone interact. energy: -1.131 local terms energy: -550.076702 where: bonds (distance) C4'-P energy: -129.632 bonds (distance) P-C4' energy: -125.202 flat angles C4'-P-C4' energy: -125.297 flat angles P-C4'-P energy: -60.991 tors. eta vs tors. theta energy: -108.955 Dist. restrs. and SS energy: -171.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1553.264722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.264722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.909773 (E_RNA) where: Base-Base interactions energy: -815.050 where: short stacking energy: -354.721 Base-Backbone interact. energy: -0.835 local terms energy: -549.025025 where: bonds (distance) C4'-P energy: -133.539 bonds (distance) P-C4' energy: -125.172 flat angles C4'-P-C4' energy: -124.808 flat angles P-C4'-P energy: -92.998 tors. eta vs tors. theta energy: -72.508 Dist. restrs. and SS energy: -188.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1360.428134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.428134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.911806 (E_RNA) where: Base-Base interactions energy: -714.157 where: short stacking energy: -342.137 Base-Backbone interact. energy: -0.017 local terms energy: -482.738155 where: bonds (distance) C4'-P energy: -120.773 bonds (distance) P-C4' energy: -111.987 flat angles C4'-P-C4' energy: -124.641 flat angles P-C4'-P energy: -63.096 tors. eta vs tors. theta energy: -62.241 Dist. restrs. and SS energy: -163.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1234.153613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.153613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.382462 (E_RNA) where: Base-Base interactions energy: -627.993 where: short stacking energy: -273.132 Base-Backbone interact. energy: 0.951 local terms energy: -430.340296 where: bonds (distance) C4'-P energy: -113.181 bonds (distance) P-C4' energy: -122.870 flat angles C4'-P-C4' energy: -100.315 flat angles P-C4'-P energy: -74.913 tors. eta vs tors. theta energy: -19.061 Dist. restrs. and SS energy: -176.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1157.270209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.270209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.244072 (E_RNA) where: Base-Base interactions energy: -566.568 where: short stacking energy: -260.299 Base-Backbone interact. energy: -2.566 local terms energy: -409.109381 where: bonds (distance) C4'-P energy: -116.966 bonds (distance) P-C4' energy: -125.832 flat angles C4'-P-C4' energy: -98.386 flat angles P-C4'-P energy: -62.093 tors. eta vs tors. theta energy: -5.832 Dist. restrs. and SS energy: -179.026 (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: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -2399.588117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.588117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.580275 (E_RNA) where: Base-Base interactions energy: -1428.511 where: short stacking energy: -711.356 Base-Backbone interact. energy: -1.990 local terms energy: -790.079177 where: bonds (distance) C4'-P energy: -156.154 bonds (distance) P-C4' energy: -142.924 flat angles C4'-P-C4' energy: -170.699 flat angles P-C4'-P energy: -105.339 tors. eta vs tors. theta energy: -214.963 Dist. restrs. and SS energy: -179.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -2307.126308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.126308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.253031 (E_RNA) where: Base-Base interactions energy: -1390.859 where: short stacking energy: -643.168 Base-Backbone interact. energy: -1.403 local terms energy: -728.990777 where: bonds (distance) C4'-P energy: -119.471 bonds (distance) P-C4' energy: -149.789 flat angles C4'-P-C4' energy: -166.335 flat angles P-C4'-P energy: -111.391 tors. eta vs tors. theta energy: -182.005 Dist. restrs. and SS energy: -185.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -2243.475117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.475117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.719915 (E_RNA) where: Base-Base interactions energy: -1363.299 where: short stacking energy: -622.025 Base-Backbone interact. energy: -1.596 local terms energy: -692.825396 where: bonds (distance) C4'-P energy: -128.803 bonds (distance) P-C4' energy: -133.511 flat angles C4'-P-C4' energy: -161.473 flat angles P-C4'-P energy: -86.819 tors. eta vs tors. theta energy: -182.220 Dist. restrs. and SS energy: -185.755 (S_DIST_RNA) chem. 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: -2010.631298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.631298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.715062 (E_RNA) where: Base-Base interactions energy: -1149.769 where: short stacking energy: -588.238 Base-Backbone interact. energy: -0.700 local terms energy: -673.245572 where: bonds (distance) C4'-P energy: -137.619 bonds (distance) P-C4' energy: -133.913 flat angles C4'-P-C4' energy: -136.979 flat angles P-C4'-P energy: -102.234 tors. eta vs tors. theta energy: -162.500 Dist. restrs. and SS energy: -186.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1954.067966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.067966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.086879 (E_RNA) where: Base-Base interactions energy: -1153.739 where: short stacking energy: -507.797 Base-Backbone interact. energy: -0.157 local terms energy: -621.191002 where: bonds (distance) C4'-P energy: -111.909 bonds (distance) P-C4' energy: -122.252 flat angles C4'-P-C4' energy: -148.353 flat angles P-C4'-P energy: -92.579 tors. eta vs tors. theta energy: -146.098 Dist. restrs. and SS energy: -178.981 (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: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1708.393185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.393185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.335118 (E_RNA) where: Base-Base interactions energy: -981.315 where: short stacking energy: -456.576 Base-Backbone interact. energy: -2.911 local terms energy: -552.108953 where: bonds (distance) C4'-P energy: -114.144 bonds (distance) P-C4' energy: -127.687 flat angles C4'-P-C4' energy: -131.649 flat angles P-C4'-P energy: -77.022 tors. eta vs tors. theta energy: -101.607 Dist. restrs. and SS energy: -172.058 (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: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1519.994048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.994048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.875584 (E_RNA) where: Base-Base interactions energy: -809.667 where: short stacking energy: -367.673 Base-Backbone interact. energy: 3.831 local terms energy: -544.039612 where: bonds (distance) C4'-P energy: -111.042 bonds (distance) P-C4' energy: -155.895 flat angles C4'-P-C4' energy: -128.836 flat angles P-C4'-P energy: -67.942 tors. eta vs tors. theta energy: -80.325 Dist. restrs. and SS energy: -170.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1314.547598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.547598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.724171 (E_RNA) where: Base-Base interactions energy: -662.770 where: short stacking energy: -324.387 Base-Backbone interact. energy: 0.715 local terms energy: -486.669235 where: bonds (distance) C4'-P energy: -119.461 bonds (distance) P-C4' energy: -130.212 flat angles C4'-P-C4' energy: -115.642 flat angles P-C4'-P energy: -64.713 tors. eta vs tors. theta energy: -56.640 Dist. restrs. and SS energy: -165.823 (S_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: 77 Temperature: 1.300000 Total energy: -1331.160299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.160299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.871866 (E_RNA) where: Base-Base interactions energy: -677.611 where: short stacking energy: -300.888 Base-Backbone interact. energy: -0.195 local terms energy: -472.065780 where: bonds (distance) C4'-P energy: -109.092 bonds (distance) P-C4' energy: -117.912 flat angles C4'-P-C4' energy: -112.310 flat angles P-C4'-P energy: -87.422 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: -181.288 (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: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1162.747409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.747409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.834156 (E_RNA) where: Base-Base interactions energy: -556.228 where: short stacking energy: -262.414 Base-Backbone interact. energy: 13.762 local terms energy: -438.367954 where: bonds (distance) C4'-P energy: -108.471 bonds (distance) P-C4' energy: -116.045 flat angles C4'-P-C4' energy: -116.129 flat angles P-C4'-P energy: -74.836 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: -181.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -2385.831881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.831881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.664528 (E_RNA) where: Base-Base interactions energy: -1435.881 where: short stacking energy: -677.052 Base-Backbone interact. energy: -1.234 local terms energy: -764.549075 where: bonds (distance) C4'-P energy: -137.001 bonds (distance) P-C4' energy: -148.427 flat angles C4'-P-C4' energy: -164.263 flat angles P-C4'-P energy: -108.215 tors. eta vs tors. theta energy: -206.642 Dist. restrs. and SS energy: -184.167 (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: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -2267.094642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.094642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.774819 (E_RNA) where: Base-Base interactions energy: -1387.622 where: short stacking energy: -635.487 Base-Backbone interact. energy: -1.731 local terms energy: -698.421161 where: bonds (distance) C4'-P energy: -130.146 bonds (distance) P-C4' energy: -143.029 flat angles C4'-P-C4' energy: -159.349 flat angles P-C4'-P energy: -101.348 tors. eta vs tors. theta energy: -164.549 Dist. restrs. and SS energy: -179.320 (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: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -2247.251939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.251939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.957024 (E_RNA) where: Base-Base interactions energy: -1336.849 where: short stacking energy: -608.206 Base-Backbone interact. energy: -3.119 local terms energy: -716.988659 where: bonds (distance) C4'-P energy: -141.995 bonds (distance) P-C4' energy: -135.080 flat angles C4'-P-C4' energy: -143.203 flat angles P-C4'-P energy: -110.081 tors. eta vs tors. theta energy: -186.631 Dist. restrs. and SS energy: -190.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -2025.005711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.005711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.280936 (E_RNA) where: Base-Base interactions energy: -1208.480 where: short stacking energy: -559.036 Base-Backbone interact. energy: 3.738 local terms energy: -631.539005 where: bonds (distance) C4'-P energy: -129.454 bonds (distance) P-C4' energy: -125.773 flat angles C4'-P-C4' energy: -146.109 flat angles P-C4'-P energy: -78.194 tors. eta vs tors. theta energy: -152.009 Dist. restrs. and SS energy: -188.725 (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: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1887.912358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.912358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.348338 (E_RNA) where: Base-Base interactions energy: -1089.607 where: short stacking energy: -487.999 Base-Backbone interact. energy: -4.244 local terms energy: -615.497655 where: bonds (distance) C4'-P energy: -139.815 bonds (distance) P-C4' energy: -130.058 flat angles C4'-P-C4' energy: -138.064 flat angles P-C4'-P energy: -87.685 tors. eta vs tors. theta energy: -119.876 Dist. restrs. and SS energy: -178.564 (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: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1679.485495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.485495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.478487 (E_RNA) where: Base-Base interactions energy: -953.046 where: short stacking energy: -450.423 Base-Backbone interact. energy: -0.468 local terms energy: -557.964745 where: bonds (distance) C4'-P energy: -122.000 bonds (distance) P-C4' energy: -138.239 flat angles C4'-P-C4' energy: -141.868 flat angles P-C4'-P energy: -72.178 tors. eta vs tors. theta energy: -83.680 Dist. restrs. and SS energy: -168.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1534.710294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.710294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.986285 (E_RNA) where: Base-Base interactions energy: -814.129 where: short stacking energy: -414.191 Base-Backbone interact. energy: 6.659 local terms energy: -551.515788 where: bonds (distance) C4'-P energy: -118.204 bonds (distance) P-C4' energy: -150.843 flat angles C4'-P-C4' energy: -137.314 flat angles P-C4'-P energy: -78.814 tors. eta vs tors. theta energy: -66.340 Dist. restrs. and SS energy: -175.724 (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: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1299.840959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.840959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.194238 (E_RNA) where: Base-Base interactions energy: -656.905 where: short stacking energy: -316.417 Base-Backbone interact. energy: 0.286 local terms energy: -471.575225 where: bonds (distance) C4'-P energy: -124.417 bonds (distance) P-C4' energy: -110.178 flat angles C4'-P-C4' energy: -127.470 flat angles P-C4'-P energy: -74.725 tors. eta vs tors. theta energy: -34.785 Dist. restrs. and SS energy: -171.647 (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: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1303.247343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.247343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.064924 (E_RNA) where: Base-Base interactions energy: -679.822 where: short stacking energy: -299.530 Base-Backbone interact. energy: -0.747 local terms energy: -442.496072 where: bonds (distance) C4'-P energy: -117.578 bonds (distance) P-C4' energy: -111.221 flat angles C4'-P-C4' energy: -115.213 flat angles P-C4'-P energy: -68.745 tors. eta vs tors. theta energy: -29.739 Dist. restrs. and SS energy: -180.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1175.249269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.249269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.652189 (E_RNA) where: Base-Base interactions energy: -584.821 where: short stacking energy: -291.033 Base-Backbone interact. energy: -5.021 local terms energy: -413.809925 where: bonds (distance) C4'-P energy: -104.533 bonds (distance) P-C4' energy: -123.599 flat angles C4'-P-C4' energy: -101.071 flat angles P-C4'-P energy: -60.005 tors. eta vs tors. theta energy: -24.601 Dist. restrs. and SS energy: -171.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -2404.750387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.750387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.516732 (E_RNA) where: Base-Base interactions energy: -1463.619 where: short stacking energy: -704.096 Base-Backbone interact. energy: -2.407 local terms energy: -764.490339 where: bonds (distance) C4'-P energy: -139.546 bonds (distance) P-C4' energy: -145.402 flat angles C4'-P-C4' energy: -161.197 flat angles P-C4'-P energy: -109.573 tors. eta vs tors. theta energy: -208.772 Dist. restrs. and SS energy: -174.234 (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: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -2297.394954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.394954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.277841 (E_RNA) where: Base-Base interactions energy: -1359.150 where: short stacking energy: -615.935 Base-Backbone interact. energy: -0.044 local terms energy: -753.083842 where: bonds (distance) C4'-P energy: -151.021 bonds (distance) P-C4' energy: -159.319 flat angles C4'-P-C4' energy: -156.892 flat angles P-C4'-P energy: -113.245 tors. eta vs tors. theta energy: -172.607 Dist. restrs. and SS energy: -185.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -2186.506464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.506464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.357722 (E_RNA) where: Base-Base interactions energy: -1327.878 where: short stacking energy: -633.897 Base-Backbone interact. energy: -2.018 local terms energy: -674.461552 where: bonds (distance) C4'-P energy: -106.144 bonds (distance) P-C4' energy: -138.906 flat angles C4'-P-C4' energy: -157.300 flat angles P-C4'-P energy: -100.766 tors. eta vs tors. theta energy: -171.345 Dist. restrs. and SS energy: -182.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -2053.259747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.259747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.540267 (E_RNA) where: Base-Base interactions energy: -1193.260 where: short stacking energy: -582.270 Base-Backbone interact. energy: -3.341 local terms energy: -670.939473 where: bonds (distance) C4'-P energy: -126.430 bonds (distance) P-C4' energy: -134.925 flat angles C4'-P-C4' energy: -146.721 flat angles P-C4'-P energy: -99.950 tors. eta vs tors. theta energy: -162.914 Dist. restrs. and SS energy: -185.719 (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: 79 Temperature: 1.100000 Total energy: -1893.660552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.660552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.054095 (E_RNA) where: Base-Base interactions energy: -1101.624 where: short stacking energy: -508.949 Base-Backbone interact. energy: -0.062 local terms energy: -615.367894 where: bonds (distance) C4'-P energy: -120.704 bonds (distance) P-C4' energy: -135.410 flat angles C4'-P-C4' energy: -132.923 flat angles P-C4'-P energy: -84.468 tors. eta vs tors. theta energy: -141.864 Dist. restrs. and SS energy: -176.606 (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: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1753.474954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.474954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.707599 (E_RNA) where: Base-Base interactions energy: -995.169 where: short stacking energy: -436.513 Base-Backbone interact. energy: 0.115 local terms energy: -586.653883 where: bonds (distance) C4'-P energy: -135.061 bonds (distance) P-C4' energy: -128.623 flat angles C4'-P-C4' energy: -126.090 flat angles P-C4'-P energy: -95.679 tors. eta vs tors. theta energy: -101.201 Dist. restrs. and SS energy: -171.767 (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: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1502.588974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.588974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.202484 (E_RNA) where: Base-Base interactions energy: -800.254 where: short stacking energy: -375.062 Base-Backbone interact. energy: -1.248 local terms energy: -511.699590 where: bonds (distance) C4'-P energy: -135.426 bonds (distance) P-C4' energy: -99.039 flat angles C4'-P-C4' energy: -133.093 flat angles P-C4'-P energy: -72.416 tors. eta vs tors. theta energy: -71.726 Dist. restrs. and SS energy: -189.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1342.837850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.837850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.411065 (E_RNA) where: Base-Base interactions energy: -688.929 where: short stacking energy: -320.623 Base-Backbone interact. energy: -5.353 local terms energy: -461.128576 where: bonds (distance) C4'-P energy: -130.359 bonds (distance) P-C4' energy: -117.892 flat angles C4'-P-C4' energy: -119.741 flat angles P-C4'-P energy: -58.939 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: -187.427 (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: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1204.400461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.400461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.833770 (E_RNA) where: Base-Base interactions energy: -597.944 where: short stacking energy: -266.422 Base-Backbone interact. energy: 0.974 local terms energy: -427.863687 where: bonds (distance) C4'-P energy: -105.380 bonds (distance) P-C4' energy: -146.358 flat angles C4'-P-C4' energy: -94.533 flat angles P-C4'-P energy: -67.626 tors. eta vs tors. theta energy: -13.967 Dist. restrs. and SS energy: -179.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1186.350186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.350186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.825562 (E_RNA) where: Base-Base interactions energy: -565.733 where: short stacking energy: -251.395 Base-Backbone interact. energy: -1.196 local terms energy: -439.896431 where: bonds (distance) C4'-P energy: -96.338 bonds (distance) P-C4' energy: -133.616 flat angles C4'-P-C4' energy: -126.479 flat angles P-C4'-P energy: -66.680 tors. eta vs tors. theta energy: -16.782 Dist. restrs. and SS energy: -179.525 (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: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -2393.241267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.241267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.045840 (E_RNA) where: Base-Base interactions energy: -1460.043 where: short stacking energy: -697.520 Base-Backbone interact. energy: -3.826 local terms energy: -749.177101 where: bonds (distance) C4'-P energy: -143.634 bonds (distance) P-C4' energy: -148.045 flat angles C4'-P-C4' energy: -152.011 flat angles P-C4'-P energy: -102.888 tors. eta vs tors. theta energy: -202.599 Dist. restrs. and SS energy: -180.195 (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: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -2316.421696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.421696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.268975 (E_RNA) where: Base-Base interactions energy: -1404.792 where: short stacking energy: -674.689 Base-Backbone interact. energy: -2.308 local terms energy: -736.169251 where: bonds (distance) C4'-P energy: -128.722 bonds (distance) P-C4' energy: -140.956 flat angles C4'-P-C4' energy: -157.374 flat angles P-C4'-P energy: -107.371 tors. eta vs tors. theta energy: -201.747 Dist. restrs. and SS energy: -173.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -2208.695544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.695544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.617170 (E_RNA) where: Base-Base interactions energy: -1320.396 where: short stacking energy: -629.583 Base-Backbone interact. energy: -2.803 local terms energy: -704.418183 where: bonds (distance) C4'-P energy: -119.554 bonds (distance) P-C4' energy: -146.335 flat angles C4'-P-C4' energy: -154.455 flat angles P-C4'-P energy: -96.674 tors. eta vs tors. theta energy: -187.400 Dist. restrs. and SS energy: -181.078 (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: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -2076.170743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.170743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.081340 (E_RNA) where: Base-Base interactions energy: -1209.776 where: short stacking energy: -578.778 Base-Backbone interact. energy: -1.915 local terms energy: -678.389970 where: bonds (distance) C4'-P energy: -137.035 bonds (distance) P-C4' energy: -133.742 flat angles C4'-P-C4' energy: -151.831 flat angles P-C4'-P energy: -95.715 tors. eta vs tors. theta energy: -160.067 Dist. restrs. and SS energy: -186.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1865.981224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.981224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.231433 (E_RNA) where: Base-Base interactions energy: -1080.397 where: short stacking energy: -494.035 Base-Backbone interact. energy: -1.757 local terms energy: -610.076932 where: bonds (distance) C4'-P energy: -107.289 bonds (distance) P-C4' energy: -131.985 flat angles C4'-P-C4' energy: -146.815 flat angles P-C4'-P energy: -101.125 tors. eta vs tors. theta energy: -122.863 Dist. restrs. and SS energy: -173.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1698.566837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.566837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.970710 (E_RNA) where: Base-Base interactions energy: -986.317 where: short stacking energy: -458.005 Base-Backbone interact. energy: -1.771 local terms energy: -545.882123 where: bonds (distance) C4'-P energy: -115.337 bonds (distance) P-C4' energy: -119.674 flat angles C4'-P-C4' energy: -137.355 flat angles P-C4'-P energy: -75.747 tors. eta vs tors. theta energy: -97.769 Dist. restrs. and SS energy: -164.596 (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: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1502.164212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.164212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.030355 (E_RNA) where: Base-Base interactions energy: -805.053 where: short stacking energy: -378.959 Base-Backbone interact. energy: -2.282 local terms energy: -501.695972 where: bonds (distance) C4'-P energy: -106.029 bonds (distance) P-C4' energy: -126.993 flat angles C4'-P-C4' energy: -118.265 flat angles P-C4'-P energy: -83.783 tors. eta vs tors. theta energy: -66.625 Dist. restrs. and SS energy: -193.134 (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: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1376.932671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.932671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.015985 (E_RNA) where: Base-Base interactions energy: -708.278 where: short stacking energy: -341.518 Base-Backbone interact. energy: 2.007 local terms energy: -490.745174 where: bonds (distance) C4'-P energy: -113.034 bonds (distance) P-C4' energy: -142.651 flat angles C4'-P-C4' energy: -124.348 flat angles P-C4'-P energy: -55.510 tors. eta vs tors. theta energy: -55.202 Dist. restrs. and SS energy: -179.917 (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: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1275.263171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.263171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.678515 (E_RNA) where: Base-Base interactions energy: -669.425 where: short stacking energy: -303.501 Base-Backbone interact. energy: -1.207 local terms energy: -419.047161 where: bonds (distance) C4'-P energy: -122.393 bonds (distance) P-C4' energy: -120.140 flat angles C4'-P-C4' energy: -100.313 flat angles P-C4'-P energy: -42.298 tors. eta vs tors. theta energy: -33.903 Dist. restrs. and SS energy: -185.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1157.198833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.198833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.574270 (E_RNA) where: Base-Base interactions energy: -556.818 where: short stacking energy: -253.183 Base-Backbone interact. energy: -1.330 local terms energy: -418.426231 where: bonds (distance) C4'-P energy: -108.707 bonds (distance) P-C4' energy: -119.889 flat angles C4'-P-C4' energy: -109.088 flat angles P-C4'-P energy: -68.781 tors. eta vs tors. theta energy: -11.961 Dist. restrs. and SS energy: -180.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -2384.785268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.785268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.821492 (E_RNA) where: Base-Base interactions energy: -1452.598 where: short stacking energy: -682.711 Base-Backbone interact. energy: -2.381 local terms energy: -751.842816 where: bonds (distance) C4'-P energy: -144.584 bonds (distance) P-C4' energy: -150.208 flat angles C4'-P-C4' energy: -160.384 flat angles P-C4'-P energy: -93.572 tors. eta vs tors. theta energy: -203.095 Dist. restrs. and SS energy: -177.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -2386.229469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.229469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.596155 (E_RNA) where: Base-Base interactions energy: -1425.462 where: short stacking energy: -725.949 Base-Backbone interact. energy: -1.188 local terms energy: -773.946183 where: bonds (distance) C4'-P energy: -141.240 bonds (distance) P-C4' energy: -140.882 flat angles C4'-P-C4' energy: -165.755 flat angles P-C4'-P energy: -103.189 tors. eta vs tors. theta energy: -222.881 Dist. restrs. and SS energy: -185.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -2200.125720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.125720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.617212 (E_RNA) where: Base-Base interactions energy: -1318.231 where: short stacking energy: -625.982 Base-Backbone interact. energy: -3.761 local terms energy: -702.625020 where: bonds (distance) C4'-P energy: -142.323 bonds (distance) P-C4' energy: -123.938 flat angles C4'-P-C4' energy: -153.328 flat angles P-C4'-P energy: -101.694 tors. eta vs tors. theta energy: -181.342 Dist. restrs. and SS energy: -175.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -2124.959114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.959114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.425901 (E_RNA) where: Base-Base interactions energy: -1259.344 where: short stacking energy: -608.195 Base-Backbone interact. energy: -3.102 local terms energy: -673.979963 where: bonds (distance) C4'-P energy: -111.646 bonds (distance) P-C4' energy: -133.432 flat angles C4'-P-C4' energy: -151.413 flat angles P-C4'-P energy: -101.330 tors. eta vs tors. theta energy: -176.159 Dist. restrs. and SS energy: -188.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1887.514949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.514949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.214173 (E_RNA) where: Base-Base interactions energy: -1121.868 where: short stacking energy: -499.184 Base-Backbone interact. energy: -1.945 local terms energy: -585.400980 where: bonds (distance) C4'-P energy: -124.070 bonds (distance) P-C4' energy: -104.079 flat angles C4'-P-C4' energy: -139.245 flat angles P-C4'-P energy: -105.911 tors. eta vs tors. theta energy: -112.096 Dist. restrs. and SS energy: -178.301 (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: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1718.558987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.558987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.939096 (E_RNA) where: Base-Base interactions energy: -976.498 where: short stacking energy: -409.089 Base-Backbone interact. energy: -2.610 local terms energy: -574.831443 where: bonds (distance) C4'-P energy: -136.270 bonds (distance) P-C4' energy: -146.468 flat angles C4'-P-C4' energy: -110.779 flat angles P-C4'-P energy: -90.461 tors. eta vs tors. theta energy: -90.853 Dist. restrs. and SS energy: -164.620 (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: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1549.155273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.155273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.915613 (E_RNA) where: Base-Base interactions energy: -829.783 where: short stacking energy: -367.971 Base-Backbone interact. energy: -0.216 local terms energy: -523.916546 where: bonds (distance) C4'-P energy: -112.649 bonds (distance) P-C4' energy: -125.301 flat angles C4'-P-C4' energy: -135.586 flat angles P-C4'-P energy: -71.529 tors. eta vs tors. theta energy: -78.851 Dist. restrs. and SS energy: -195.240 (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: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1435.132787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.132787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.981750 (E_RNA) where: Base-Base interactions energy: -753.311 where: short stacking energy: -321.659 Base-Backbone interact. energy: -1.717 local terms energy: -497.953311 where: bonds (distance) C4'-P energy: -118.410 bonds (distance) P-C4' energy: -121.153 flat angles C4'-P-C4' energy: -116.077 flat angles P-C4'-P energy: -95.892 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: -182.151 (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: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1241.392213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.392213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.571590 (E_RNA) where: Base-Base interactions energy: -611.833 where: short stacking energy: -283.419 Base-Backbone interact. energy: 0.734 local terms energy: -450.472624 where: bonds (distance) C4'-P energy: -110.751 bonds (distance) P-C4' energy: -143.742 flat angles C4'-P-C4' energy: -95.679 flat angles P-C4'-P energy: -64.632 tors. eta vs tors. theta energy: -35.668 Dist. restrs. and SS energy: -179.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1180.780449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.780449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.600846 (E_RNA) where: Base-Base interactions energy: -582.071 where: short stacking energy: -262.632 Base-Backbone interact. energy: -1.447 local terms energy: -419.083010 where: bonds (distance) C4'-P energy: -126.010 bonds (distance) P-C4' energy: -119.521 flat angles C4'-P-C4' energy: -94.540 flat angles P-C4'-P energy: -61.801 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: -178.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -2381.989696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.989696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.742801 (E_RNA) where: Base-Base interactions energy: -1451.005 where: short stacking energy: -667.170 Base-Backbone interact. energy: -2.587 local terms energy: -748.150366 where: bonds (distance) C4'-P energy: -150.120 bonds (distance) P-C4' energy: -138.501 flat angles C4'-P-C4' energy: -159.019 flat angles P-C4'-P energy: -106.622 tors. eta vs tors. theta energy: -193.889 Dist. restrs. and SS energy: -180.247 (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: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -2321.503238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.503238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.803760 (E_RNA) where: Base-Base interactions energy: -1404.262 where: short stacking energy: -681.571 Base-Backbone interact. energy: 0.633 local terms energy: -743.174926 where: bonds (distance) C4'-P energy: -127.220 bonds (distance) P-C4' energy: -149.521 flat angles C4'-P-C4' energy: -159.975 flat angles P-C4'-P energy: -105.571 tors. eta vs tors. theta energy: -200.887 Dist. restrs. and SS energy: -174.699 (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: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -2232.026339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.026339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.512659 (E_RNA) where: Base-Base interactions energy: -1338.077 where: short stacking energy: -619.206 Base-Backbone interact. energy: -4.476 local terms energy: -706.959413 where: bonds (distance) C4'-P energy: -143.411 bonds (distance) P-C4' energy: -137.413 flat angles C4'-P-C4' energy: -149.455 flat angles P-C4'-P energy: -95.322 tors. eta vs tors. theta energy: -181.359 Dist. restrs. and SS energy: -182.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -2134.722854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.722854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.076887 (E_RNA) where: Base-Base interactions energy: -1222.027 where: short stacking energy: -570.413 Base-Backbone interact. energy: -0.464 local terms energy: -723.585722 where: bonds (distance) C4'-P energy: -133.059 bonds (distance) P-C4' energy: -146.594 flat angles C4'-P-C4' energy: -163.692 flat angles P-C4'-P energy: -107.909 tors. eta vs tors. theta energy: -172.332 Dist. restrs. and SS energy: -188.646 (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: 82 Temperature: 1.100000 Total energy: -1906.113985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.113985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.583044 (E_RNA) where: Base-Base interactions energy: -1128.458 where: short stacking energy: -496.088 Base-Backbone interact. energy: -0.613 local terms energy: -606.511692 where: bonds (distance) C4'-P energy: -133.784 bonds (distance) P-C4' energy: -130.224 flat angles C4'-P-C4' energy: -136.878 flat angles P-C4'-P energy: -82.323 tors. eta vs tors. theta energy: -123.303 Dist. restrs. and SS energy: -170.531 (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: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1781.010758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.010758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.105078 (E_RNA) where: Base-Base interactions energy: -1027.399 where: short stacking energy: -479.457 Base-Backbone interact. energy: -0.339 local terms energy: -579.368022 where: bonds (distance) C4'-P energy: -119.251 bonds (distance) P-C4' energy: -135.712 flat angles C4'-P-C4' energy: -125.523 flat angles P-C4'-P energy: -70.922 tors. eta vs tors. theta energy: -127.960 Dist. restrs. and SS energy: -173.906 (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: 82 Temperature: 1.200000 Total energy: -1537.725287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.725287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.613601 (E_RNA) where: Base-Base interactions energy: -835.606 where: short stacking energy: -385.632 Base-Backbone interact. energy: -2.844 local terms energy: -511.164217 where: bonds (distance) C4'-P energy: -124.601 bonds (distance) P-C4' energy: -110.427 flat angles C4'-P-C4' energy: -118.917 flat angles P-C4'-P energy: -74.395 tors. eta vs tors. theta energy: -82.825 Dist. restrs. and SS energy: -188.112 (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: 82 Temperature: 1.250000 Total energy: -1500.118786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.118786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.192977 (E_RNA) where: Base-Base interactions energy: -821.513 where: short stacking energy: -372.508 Base-Backbone interact. energy: 1.010 local terms energy: -494.690190 where: bonds (distance) C4'-P energy: -117.965 bonds (distance) P-C4' energy: -134.978 flat angles C4'-P-C4' energy: -121.492 flat angles P-C4'-P energy: -67.104 tors. eta vs tors. theta energy: -53.151 Dist. restrs. and SS energy: -184.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1344.586757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.586757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.933194 (E_RNA) where: Base-Base interactions energy: -695.660 where: short stacking energy: -304.608 Base-Backbone interact. energy: 0.089 local terms energy: -467.361350 where: bonds (distance) C4'-P energy: -115.726 bonds (distance) P-C4' energy: -114.011 flat angles C4'-P-C4' energy: -111.788 flat angles P-C4'-P energy: -77.872 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: -181.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1165.857486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.857486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.802953 (E_RNA) where: Base-Base interactions energy: -532.029 where: short stacking energy: -251.516 Base-Backbone interact. energy: -2.804 local terms energy: -448.970381 where: bonds (distance) C4'-P energy: -108.002 bonds (distance) P-C4' energy: -135.964 flat angles C4'-P-C4' energy: -117.110 flat angles P-C4'-P energy: -77.716 tors. eta vs tors. theta energy: -10.179 Dist. restrs. and SS energy: -182.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -2373.251083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.251083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.856119 (E_RNA) where: Base-Base interactions energy: -1432.029 where: short stacking energy: -669.031 Base-Backbone interact. energy: -1.343 local terms energy: -756.484002 where: bonds (distance) C4'-P energy: -145.214 bonds (distance) P-C4' energy: -145.415 flat angles C4'-P-C4' energy: -151.126 flat angles P-C4'-P energy: -113.061 tors. eta vs tors. theta energy: -201.668 Dist. restrs. and SS energy: -183.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -2328.838747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.838747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.161352 (E_RNA) where: Base-Base interactions energy: -1398.157 where: short stacking energy: -658.741 Base-Backbone interact. energy: -1.896 local terms energy: -747.108063 where: bonds (distance) C4'-P energy: -147.829 bonds (distance) P-C4' energy: -135.902 flat angles C4'-P-C4' energy: -149.716 flat angles P-C4'-P energy: -107.676 tors. eta vs tors. theta energy: -205.985 Dist. restrs. and SS energy: -181.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -2211.982079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.982079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.923471 (E_RNA) where: Base-Base interactions energy: -1350.262 where: short stacking energy: -613.864 Base-Backbone interact. energy: -2.542 local terms energy: -676.119466 where: bonds (distance) C4'-P energy: -120.267 bonds (distance) P-C4' energy: -130.130 flat angles C4'-P-C4' energy: -146.704 flat angles P-C4'-P energy: -105.472 tors. eta vs tors. theta energy: -173.547 Dist. restrs. and SS energy: -183.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -2154.583550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.583550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.967504 (E_RNA) where: Base-Base interactions energy: -1273.740 where: short stacking energy: -601.590 Base-Backbone interact. energy: 2.293 local terms energy: -698.519706 where: bonds (distance) C4'-P energy: -119.539 bonds (distance) P-C4' energy: -147.764 flat angles C4'-P-C4' energy: -161.650 flat angles P-C4'-P energy: -94.694 tors. eta vs tors. theta energy: -174.873 Dist. restrs. and SS energy: -184.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1937.026625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.026625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.520836 (E_RNA) where: Base-Base interactions energy: -1158.698 where: short stacking energy: -482.675 Base-Backbone interact. energy: -0.168 local terms energy: -601.655554 where: bonds (distance) C4'-P energy: -130.598 bonds (distance) P-C4' energy: -117.207 flat angles C4'-P-C4' energy: -141.107 flat angles P-C4'-P energy: -84.365 tors. eta vs tors. theta energy: -128.378 Dist. restrs. and SS energy: -176.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1784.600271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.600271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.236587 (E_RNA) where: Base-Base interactions energy: -1033.717 where: short stacking energy: -475.522 Base-Backbone interact. energy: -1.724 local terms energy: -581.796171 where: bonds (distance) C4'-P energy: -115.050 bonds (distance) P-C4' energy: -121.433 flat angles C4'-P-C4' energy: -128.375 flat angles P-C4'-P energy: -95.255 tors. eta vs tors. theta energy: -121.682 Dist. restrs. and SS energy: -167.364 (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: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1636.991704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.991704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.199784 (E_RNA) where: Base-Base interactions energy: -919.237 where: short stacking energy: -434.924 Base-Backbone interact. energy: 1.019 local terms energy: -544.981360 where: bonds (distance) C4'-P energy: -106.773 bonds (distance) P-C4' energy: -141.834 flat angles C4'-P-C4' energy: -118.521 flat angles P-C4'-P energy: -76.832 tors. eta vs tors. theta energy: -101.021 Dist. restrs. and SS energy: -173.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1481.097026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.097026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.002195 (E_RNA) where: Base-Base interactions energy: -796.733 where: short stacking energy: -371.327 Base-Backbone interact. energy: 2.791 local terms energy: -506.060313 where: bonds (distance) C4'-P energy: -139.957 bonds (distance) P-C4' energy: -107.234 flat angles C4'-P-C4' energy: -116.695 flat angles P-C4'-P energy: -62.484 tors. eta vs tors. theta energy: -79.692 Dist. restrs. and SS energy: -181.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1293.804799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.804799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.182841 (E_RNA) where: Base-Base interactions energy: -684.615 where: short stacking energy: -302.392 Base-Backbone interact. energy: 3.530 local terms energy: -430.097739 where: bonds (distance) C4'-P energy: -107.671 bonds (distance) P-C4' energy: -131.679 flat angles C4'-P-C4' energy: -103.863 flat angles P-C4'-P energy: -45.087 tors. eta vs tors. theta energy: -41.798 Dist. restrs. and SS energy: -182.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1160.091561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.091561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.940460 (E_RNA) where: Base-Base interactions energy: -594.825 where: short stacking energy: -275.268 Base-Backbone interact. energy: -0.615 local terms energy: -382.500397 where: bonds (distance) C4'-P energy: -99.223 bonds (distance) P-C4' energy: -92.728 flat angles C4'-P-C4' energy: -102.472 flat angles P-C4'-P energy: -64.276 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: -182.151 (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: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -2393.148916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.148916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.383520 (E_RNA) where: Base-Base interactions energy: -1443.278 where: short stacking energy: -683.813 Base-Backbone interact. energy: -1.523 local terms energy: -766.582587 where: bonds (distance) C4'-P energy: -133.787 bonds (distance) P-C4' energy: -154.817 flat angles C4'-P-C4' energy: -162.371 flat angles P-C4'-P energy: -116.001 tors. eta vs tors. theta energy: -199.607 Dist. restrs. and SS energy: -181.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -2332.156654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.156654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.370358 (E_RNA) where: Base-Base interactions energy: -1401.294 where: short stacking energy: -665.248 Base-Backbone interact. energy: -1.399 local terms energy: -753.677978 where: bonds (distance) C4'-P energy: -154.319 bonds (distance) P-C4' energy: -124.714 flat angles C4'-P-C4' energy: -159.761 flat angles P-C4'-P energy: -108.431 tors. eta vs tors. theta energy: -206.454 Dist. restrs. and SS energy: -175.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -2211.662824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.662824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.679719 (E_RNA) where: Base-Base interactions energy: -1303.841 where: short stacking energy: -618.062 Base-Backbone interact. energy: 0.622 local terms energy: -719.460653 where: bonds (distance) C4'-P energy: -127.661 bonds (distance) P-C4' energy: -141.571 flat angles C4'-P-C4' energy: -165.528 flat angles P-C4'-P energy: -99.829 tors. eta vs tors. theta energy: -184.872 Dist. restrs. and SS energy: -188.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -2137.218731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.218731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.558295 (E_RNA) where: Base-Base interactions energy: -1272.380 where: short stacking energy: -563.402 Base-Backbone interact. energy: 0.364 local terms energy: -680.542973 where: bonds (distance) C4'-P energy: -138.400 bonds (distance) P-C4' energy: -134.391 flat angles C4'-P-C4' energy: -151.420 flat angles P-C4'-P energy: -97.131 tors. eta vs tors. theta energy: -159.201 Dist. restrs. and SS energy: -184.660 (S_DIST_RNA) chem. 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: -1950.862940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.862940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.264367 (E_RNA) where: Base-Base interactions energy: -1146.075 where: short stacking energy: -512.238 Base-Backbone interact. energy: -2.517 local terms energy: -615.672851 where: bonds (distance) C4'-P energy: -126.001 bonds (distance) P-C4' energy: -128.760 flat angles C4'-P-C4' energy: -144.582 flat angles P-C4'-P energy: -95.305 tors. eta vs tors. theta energy: -121.025 Dist. restrs. and SS energy: -186.599 (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: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1762.240767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.240767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.951155 (E_RNA) where: Base-Base interactions energy: -1010.481 where: short stacking energy: -449.688 Base-Backbone interact. energy: -1.417 local terms energy: -575.053528 where: bonds (distance) C4'-P energy: -120.162 bonds (distance) P-C4' energy: -109.430 flat angles C4'-P-C4' energy: -151.175 flat angles P-C4'-P energy: -85.300 tors. eta vs tors. theta energy: -108.988 Dist. restrs. and SS energy: -175.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1651.208714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.208714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.616906 (E_RNA) where: Base-Base interactions energy: -936.866 where: short stacking energy: -432.398 Base-Backbone interact. energy: 3.874 local terms energy: -543.624772 where: bonds (distance) C4'-P energy: -124.239 bonds (distance) P-C4' energy: -131.212 flat angles C4'-P-C4' energy: -127.801 flat angles P-C4'-P energy: -66.982 tors. eta vs tors. theta energy: -93.390 Dist. restrs. and SS energy: -174.592 (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: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1427.419292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.419292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.733521 (E_RNA) where: Base-Base interactions energy: -749.708 where: short stacking energy: -339.045 Base-Backbone interact. energy: 5.720 local terms energy: -499.746032 where: bonds (distance) C4'-P energy: -126.339 bonds (distance) P-C4' energy: -121.738 flat angles C4'-P-C4' energy: -123.239 flat angles P-C4'-P energy: -68.048 tors. eta vs tors. theta energy: -60.383 Dist. restrs. and SS energy: -183.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1226.849908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.849908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.873572 (E_RNA) where: Base-Base interactions energy: -617.488 where: short stacking energy: -293.308 Base-Backbone interact. energy: -1.172 local terms energy: -427.213899 where: bonds (distance) C4'-P energy: -124.860 bonds (distance) P-C4' energy: -119.356 flat angles C4'-P-C4' energy: -87.697 flat angles P-C4'-P energy: -61.902 tors. eta vs tors. theta energy: -33.399 Dist. restrs. and SS energy: -180.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1181.582582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.582582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.931857 (E_RNA) where: Base-Base interactions energy: -562.945 where: short stacking energy: -260.187 Base-Backbone interact. energy: -2.404 local terms energy: -438.583563 where: bonds (distance) C4'-P energy: -97.066 bonds (distance) P-C4' energy: -140.029 flat angles C4'-P-C4' energy: -96.365 flat angles P-C4'-P energy: -80.337 tors. eta vs tors. theta energy: -24.786 Dist. restrs. and SS energy: -177.651 (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: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -2398.490184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.490184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.785584 (E_RNA) where: Base-Base interactions energy: -1412.732 where: short stacking energy: -682.267 Base-Backbone interact. energy: -4.537 local terms energy: -797.515807 where: bonds (distance) C4'-P energy: -160.263 bonds (distance) P-C4' energy: -160.543 flat angles C4'-P-C4' energy: -160.651 flat angles P-C4'-P energy: -99.504 tors. eta vs tors. theta energy: -216.556 Dist. restrs. and SS energy: -183.705 (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: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -2329.330765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.330765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.356329 (E_RNA) where: Base-Base interactions energy: -1382.950 where: short stacking energy: -650.549 Base-Backbone interact. energy: -3.900 local terms energy: -764.506192 where: bonds (distance) C4'-P energy: -154.442 bonds (distance) P-C4' energy: -141.615 flat angles C4'-P-C4' energy: -163.949 flat angles P-C4'-P energy: -100.777 tors. eta vs tors. theta energy: -203.724 Dist. restrs. and SS energy: -177.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -2224.664565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.664565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.123081 (E_RNA) where: Base-Base interactions energy: -1323.159 where: short stacking energy: -642.532 Base-Backbone interact. energy: -1.479 local terms energy: -722.485031 where: bonds (distance) C4'-P energy: -133.195 bonds (distance) P-C4' energy: -152.287 flat angles C4'-P-C4' energy: -152.508 flat angles P-C4'-P energy: -104.487 tors. eta vs tors. theta energy: -180.008 Dist. restrs. and SS energy: -177.541 (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: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -2113.922284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.922284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.411495 (E_RNA) where: Base-Base interactions energy: -1267.487 where: short stacking energy: -556.775 Base-Backbone interact. energy: -1.833 local terms energy: -677.091778 where: bonds (distance) C4'-P energy: -131.113 bonds (distance) P-C4' energy: -133.346 flat angles C4'-P-C4' energy: -149.582 flat angles P-C4'-P energy: -97.353 tors. eta vs tors. theta energy: -165.697 Dist. restrs. and SS energy: -167.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1958.450301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.450301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.822368 (E_RNA) where: Base-Base interactions energy: -1156.030 where: short stacking energy: -515.587 Base-Backbone interact. energy: 6.998 local terms energy: -635.791003 where: bonds (distance) C4'-P energy: -125.861 bonds (distance) P-C4' energy: -139.558 flat angles C4'-P-C4' energy: -153.332 flat angles P-C4'-P energy: -93.937 tors. eta vs tors. theta energy: -123.103 Dist. restrs. and SS energy: -173.628 (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: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1789.165310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.165310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.928439 (E_RNA) where: Base-Base interactions energy: -1054.624 where: short stacking energy: -491.068 Base-Backbone interact. energy: -2.430 local terms energy: -567.873771 where: bonds (distance) C4'-P energy: -127.424 bonds (distance) P-C4' energy: -121.814 flat angles C4'-P-C4' energy: -127.052 flat angles P-C4'-P energy: -81.984 tors. eta vs tors. theta energy: -109.600 Dist. restrs. and SS energy: -164.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1671.776247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.776247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.516577 (E_RNA) where: Base-Base interactions energy: -934.198 where: short stacking energy: -415.220 Base-Backbone interact. energy: 3.014 local terms energy: -573.332684 where: bonds (distance) C4'-P energy: -114.943 bonds (distance) P-C4' energy: -143.362 flat angles C4'-P-C4' energy: -136.736 flat angles P-C4'-P energy: -83.445 tors. eta vs tors. theta energy: -94.847 Dist. restrs. and SS energy: -167.260 (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: 85 Temperature: 1.250000 Total energy: -1414.598337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.598337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.448877 (E_RNA) where: Base-Base interactions energy: -750.692 where: short stacking energy: -355.827 Base-Backbone interact. energy: 0.951 local terms energy: -490.707658 where: bonds (distance) C4'-P energy: -122.113 bonds (distance) P-C4' energy: -119.020 flat angles C4'-P-C4' energy: -112.043 flat angles P-C4'-P energy: -82.374 tors. eta vs tors. theta energy: -55.156 Dist. restrs. and SS energy: -174.149 (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: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1284.166020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.166020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.187973 (E_RNA) where: Base-Base interactions energy: -672.291 where: short stacking energy: -335.334 Base-Backbone interact. energy: -0.304 local terms energy: -433.593233 where: bonds (distance) C4'-P energy: -79.361 bonds (distance) P-C4' energy: -119.593 flat angles C4'-P-C4' energy: -111.293 flat angles P-C4'-P energy: -71.227 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: -177.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1116.277751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.277751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.583058 (E_RNA) where: Base-Base interactions energy: -543.633 where: short stacking energy: -245.495 Base-Backbone interact. energy: 0.924 local terms energy: -406.874682 where: bonds (distance) C4'-P energy: -92.603 bonds (distance) P-C4' energy: -132.124 flat angles C4'-P-C4' energy: -92.764 flat angles P-C4'-P energy: -72.796 tors. eta vs tors. theta energy: -16.587 Dist. restrs. and SS energy: -166.695 (S_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: 86 Temperature: 0.900000 Total energy: -2429.445901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.445901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.930294 (E_RNA) where: Base-Base interactions energy: -1450.001 where: short stacking energy: -697.519 Base-Backbone interact. energy: -2.261 local terms energy: -792.668569 where: bonds (distance) C4'-P energy: -141.512 bonds (distance) P-C4' energy: -149.482 flat angles C4'-P-C4' energy: -176.094 flat angles P-C4'-P energy: -108.534 tors. eta vs tors. theta energy: -217.047 Dist. restrs. and SS energy: -184.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -2349.245419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.245419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.804674 (E_RNA) where: Base-Base interactions energy: -1449.954 where: short stacking energy: -695.149 Base-Backbone interact. energy: -3.750 local terms energy: -713.101217 where: bonds (distance) C4'-P energy: -134.531 bonds (distance) P-C4' energy: -125.222 flat angles C4'-P-C4' energy: -151.181 flat angles P-C4'-P energy: -93.868 tors. eta vs tors. theta energy: -208.299 Dist. restrs. and SS energy: -182.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -2224.301561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.301561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.166312 (E_RNA) where: Base-Base interactions energy: -1334.190 where: short stacking energy: -623.656 Base-Backbone interact. energy: 0.505 local terms energy: -714.481611 where: bonds (distance) C4'-P energy: -129.593 bonds (distance) P-C4' energy: -133.770 flat angles C4'-P-C4' energy: -155.880 flat angles P-C4'-P energy: -111.405 tors. eta vs tors. theta energy: -183.834 Dist. restrs. and SS energy: -176.135 (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: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -2126.283842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.283842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.449787 (E_RNA) where: Base-Base interactions energy: -1304.308 where: short stacking energy: -570.212 Base-Backbone interact. energy: -2.825 local terms energy: -636.317235 where: bonds (distance) C4'-P energy: -127.180 bonds (distance) P-C4' energy: -125.604 flat angles C4'-P-C4' energy: -141.788 flat angles P-C4'-P energy: -100.758 tors. eta vs tors. theta energy: -140.988 Dist. restrs. and SS energy: -182.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1863.040386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.040386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.817661 (E_RNA) where: Base-Base interactions energy: -1097.069 where: short stacking energy: -510.971 Base-Backbone interact. energy: 1.604 local terms energy: -600.352537 where: bonds (distance) C4'-P energy: -131.353 bonds (distance) P-C4' energy: -123.262 flat angles C4'-P-C4' energy: -122.845 flat angles P-C4'-P energy: -86.911 tors. eta vs tors. theta energy: -135.981 Dist. restrs. and SS energy: -167.223 (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: 86 Temperature: 1.150000 Total energy: -1843.954956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.954956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.558660 (E_RNA) where: Base-Base interactions energy: -1081.591 where: short stacking energy: -448.686 Base-Backbone interact. energy: -1.503 local terms energy: -580.465049 where: bonds (distance) C4'-P energy: -130.451 bonds (distance) P-C4' energy: -126.950 flat angles C4'-P-C4' energy: -131.282 flat angles P-C4'-P energy: -85.415 tors. eta vs tors. theta energy: -106.367 Dist. restrs. and SS energy: -180.396 (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: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1651.267304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.267304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.939391 (E_RNA) where: Base-Base interactions energy: -937.394 where: short stacking energy: -400.641 Base-Backbone interact. energy: -0.606 local terms energy: -535.939061 where: bonds (distance) C4'-P energy: -127.387 bonds (distance) P-C4' energy: -122.191 flat angles C4'-P-C4' energy: -142.910 flat angles P-C4'-P energy: -64.299 tors. eta vs tors. theta energy: -79.152 Dist. restrs. and SS energy: -177.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1431.024247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.024247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.289713 (E_RNA) where: Base-Base interactions energy: -764.270 where: short stacking energy: -366.243 Base-Backbone interact. energy: -0.484 local terms energy: -479.535691 where: bonds (distance) C4'-P energy: -116.137 bonds (distance) P-C4' energy: -102.427 flat angles C4'-P-C4' energy: -114.281 flat angles P-C4'-P energy: -77.581 tors. eta vs tors. theta energy: -69.110 Dist. restrs. and SS energy: -186.735 (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: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1218.296386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.296386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.530739 (E_RNA) where: Base-Base interactions energy: -588.851 where: short stacking energy: -273.097 Base-Backbone interact. energy: 3.627 local terms energy: -452.306891 where: bonds (distance) C4'-P energy: -117.275 bonds (distance) P-C4' energy: -125.903 flat angles C4'-P-C4' energy: -121.574 flat angles P-C4'-P energy: -69.340 tors. eta vs tors. theta energy: -18.214 Dist. restrs. and SS energy: -180.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1235.164106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.164106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.689680 (E_RNA) where: Base-Base interactions energy: -648.555 where: short stacking energy: -273.522 Base-Backbone interact. energy: 6.489 local terms energy: -418.623667 where: bonds (distance) C4'-P energy: -106.935 bonds (distance) P-C4' energy: -124.749 flat angles C4'-P-C4' energy: -109.464 flat angles P-C4'-P energy: -52.940 tors. eta vs tors. theta energy: -24.536 Dist. restrs. and SS energy: -174.474 (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: 87 Temperature: 0.900000 Total energy: -2424.442598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.442598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.563984 (E_RNA) where: Base-Base interactions energy: -1450.641 where: short stacking energy: -714.508 Base-Backbone interact. energy: -3.870 local terms energy: -780.053100 where: bonds (distance) C4'-P energy: -158.038 bonds (distance) P-C4' energy: -143.725 flat angles C4'-P-C4' energy: -167.985 flat angles P-C4'-P energy: -93.262 tors. eta vs tors. theta energy: -217.043 Dist. restrs. and SS energy: -189.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -2318.315830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.315830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.018950 (E_RNA) where: Base-Base interactions energy: -1393.109 where: short stacking energy: -664.015 Base-Backbone interact. energy: 5.532 local terms energy: -762.441549 where: bonds (distance) C4'-P energy: -132.266 bonds (distance) P-C4' energy: -149.807 flat angles C4'-P-C4' energy: -172.298 flat angles P-C4'-P energy: -108.798 tors. eta vs tors. theta energy: -199.273 Dist. restrs. and SS energy: -168.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -2192.750054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.750054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.574928 (E_RNA) where: Base-Base interactions energy: -1317.519 where: short stacking energy: -656.860 Base-Backbone interact. energy: -4.155 local terms energy: -688.901352 where: bonds (distance) C4'-P energy: -106.033 bonds (distance) P-C4' energy: -129.648 flat angles C4'-P-C4' energy: -154.690 flat angles P-C4'-P energy: -102.171 tors. eta vs tors. theta energy: -196.359 Dist. restrs. and SS energy: -182.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -2062.995023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.995023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.068358 (E_RNA) where: Base-Base interactions energy: -1234.824 where: short stacking energy: -536.855 Base-Backbone interact. energy: 0.755 local terms energy: -643.998859 where: bonds (distance) C4'-P energy: -136.113 bonds (distance) P-C4' energy: -117.882 flat angles C4'-P-C4' energy: -141.153 flat angles P-C4'-P energy: -101.667 tors. eta vs tors. theta energy: -147.184 Dist. restrs. and SS energy: -184.927 (S_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: 87 Temperature: 1.100000 Total energy: -1880.126809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.126809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.977982 (E_RNA) where: Base-Base interactions energy: -1086.852 where: short stacking energy: -523.396 Base-Backbone interact. energy: -2.086 local terms energy: -629.039944 where: bonds (distance) C4'-P energy: -106.809 bonds (distance) P-C4' energy: -139.768 flat angles C4'-P-C4' energy: -147.162 flat angles P-C4'-P energy: -95.054 tors. eta vs tors. theta energy: -140.246 Dist. restrs. and SS energy: -162.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1789.150607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.150607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.533912 (E_RNA) where: Base-Base interactions energy: -1034.178 where: short stacking energy: -429.670 Base-Backbone interact. energy: -3.731 local terms energy: -569.625024 where: bonds (distance) C4'-P energy: -128.150 bonds (distance) P-C4' energy: -126.656 flat angles C4'-P-C4' energy: -126.763 flat angles P-C4'-P energy: -83.292 tors. eta vs tors. theta energy: -104.765 Dist. restrs. and SS energy: -181.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1641.494785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.494785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.203508 (E_RNA) where: Base-Base interactions energy: -911.504 where: short stacking energy: -426.073 Base-Backbone interact. energy: 0.448 local terms energy: -558.147964 where: bonds (distance) C4'-P energy: -115.732 bonds (distance) P-C4' energy: -141.684 flat angles C4'-P-C4' energy: -118.725 flat angles P-C4'-P energy: -84.253 tors. eta vs tors. theta energy: -97.754 Dist. restrs. and SS energy: -172.291 (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: 87 Temperature: 1.250000 Total energy: -1426.821870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.821870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.880110 (E_RNA) where: Base-Base interactions energy: -769.330 where: short stacking energy: -353.529 Base-Backbone interact. energy: 0.134 local terms energy: -473.684815 where: bonds (distance) C4'-P energy: -99.296 bonds (distance) P-C4' energy: -120.637 flat angles C4'-P-C4' energy: -113.946 flat angles P-C4'-P energy: -60.776 tors. eta vs tors. theta energy: -79.030 Dist. restrs. and SS energy: -183.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1332.298983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.298983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.696969 (E_RNA) where: Base-Base interactions energy: -700.699 where: short stacking energy: -328.354 Base-Backbone interact. energy: -4.647 local terms energy: -441.350566 where: bonds (distance) C4'-P energy: -98.050 bonds (distance) P-C4' energy: -127.424 flat angles C4'-P-C4' energy: -113.490 flat angles P-C4'-P energy: -55.861 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: -185.602 (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: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1179.347974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.347974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.546624 (E_RNA) where: Base-Base interactions energy: -634.284 where: short stacking energy: -278.190 Base-Backbone interact. energy: -1.256 local terms energy: -365.006650 where: bonds (distance) C4'-P energy: -104.863 bonds (distance) P-C4' energy: -109.811 flat angles C4'-P-C4' energy: -82.917 flat angles P-C4'-P energy: -52.877 tors. eta vs tors. theta energy: -14.539 Dist. restrs. and SS energy: -178.801 (S_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: -2376.615525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.615525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.712251 (E_RNA) where: Base-Base interactions energy: -1419.080 where: short stacking energy: -679.377 Base-Backbone interact. energy: -2.869 local terms energy: -768.764171 where: bonds (distance) C4'-P energy: -155.244 bonds (distance) P-C4' energy: -138.961 flat angles C4'-P-C4' energy: -162.403 flat angles P-C4'-P energy: -114.156 tors. eta vs tors. theta energy: -198.001 Dist. restrs. and SS energy: -185.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -2333.133379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.133379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.708215 (E_RNA) where: Base-Base interactions energy: -1390.607 where: short stacking energy: -651.258 Base-Backbone interact. energy: -0.285 local terms energy: -754.815755 where: bonds (distance) C4'-P energy: -138.156 bonds (distance) P-C4' energy: -148.124 flat angles C4'-P-C4' energy: -166.728 flat angles P-C4'-P energy: -105.066 tors. eta vs tors. theta energy: -196.742 Dist. restrs. and SS energy: -187.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -2226.591346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.591346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.802661 (E_RNA) where: Base-Base interactions energy: -1347.604 where: short stacking energy: -604.519 Base-Backbone interact. energy: -5.570 local terms energy: -694.628206 where: bonds (distance) C4'-P energy: -116.718 bonds (distance) P-C4' energy: -150.442 flat angles C4'-P-C4' energy: -156.159 flat angles P-C4'-P energy: -100.304 tors. eta vs tors. theta energy: -171.006 Dist. restrs. and SS energy: -178.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -2084.756802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.756802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.353178 (E_RNA) where: Base-Base interactions energy: -1233.968 where: short stacking energy: -556.947 Base-Backbone interact. energy: -2.990 local terms energy: -677.395453 where: bonds (distance) C4'-P energy: -146.959 bonds (distance) P-C4' energy: -151.537 flat angles C4'-P-C4' energy: -144.408 flat angles P-C4'-P energy: -82.400 tors. eta vs tors. theta energy: -152.092 Dist. restrs. and SS energy: -170.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1905.544367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.544367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.856527 (E_RNA) where: Base-Base interactions energy: -1148.933 where: short stacking energy: -516.691 Base-Backbone interact. energy: -2.049 local terms energy: -591.874436 where: bonds (distance) C4'-P energy: -120.561 bonds (distance) P-C4' energy: -124.268 flat angles C4'-P-C4' energy: -133.198 flat angles P-C4'-P energy: -81.869 tors. eta vs tors. theta energy: -131.979 Dist. restrs. and SS energy: -162.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1721.287933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.287933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.533664 (E_RNA) where: Base-Base interactions energy: -958.758 where: short stacking energy: -444.767 Base-Backbone interact. energy: -2.743 local terms energy: -577.032907 where: bonds (distance) C4'-P energy: -135.807 bonds (distance) P-C4' energy: -141.206 flat angles C4'-P-C4' energy: -121.633 flat angles P-C4'-P energy: -83.902 tors. eta vs tors. theta energy: -94.485 Dist. restrs. and SS energy: -182.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1683.598486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.598486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.207736 (E_RNA) where: Base-Base interactions energy: -953.377 where: short stacking energy: -456.967 Base-Backbone interact. energy: -2.797 local terms energy: -551.033696 where: bonds (distance) C4'-P energy: -122.829 bonds (distance) P-C4' energy: -115.784 flat angles C4'-P-C4' energy: -143.338 flat angles P-C4'-P energy: -71.882 tors. eta vs tors. theta energy: -97.201 Dist. restrs. and SS energy: -176.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1459.511245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.511245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.953154 (E_RNA) where: Base-Base interactions energy: -744.584 where: short stacking energy: -366.874 Base-Backbone interact. energy: -1.975 local terms energy: -528.394000 where: bonds (distance) C4'-P energy: -118.563 bonds (distance) P-C4' energy: -107.678 flat angles C4'-P-C4' energy: -118.109 flat angles P-C4'-P energy: -92.978 tors. eta vs tors. theta energy: -91.067 Dist. restrs. and SS energy: -184.558 (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: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1285.674889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.674889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.998879 (E_RNA) where: Base-Base interactions energy: -655.422 where: short stacking energy: -296.029 Base-Backbone interact. energy: 0.892 local terms energy: -450.468804 where: bonds (distance) C4'-P energy: -105.542 bonds (distance) P-C4' energy: -135.882 flat angles C4'-P-C4' energy: -105.240 flat angles P-C4'-P energy: -72.133 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: -180.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1118.078575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.078575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.648382 (E_RNA) where: Base-Base interactions energy: -553.736 where: short stacking energy: -246.563 Base-Backbone interact. energy: 0.368 local terms energy: -400.279776 where: bonds (distance) C4'-P energy: -112.507 bonds (distance) P-C4' energy: -113.620 flat angles C4'-P-C4' energy: -94.766 flat angles P-C4'-P energy: -69.214 tors. eta vs tors. theta energy: -10.172 Dist. restrs. and SS energy: -164.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -2368.262590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.262590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.930580 (E_RNA) where: Base-Base interactions energy: -1413.342 where: short stacking energy: -684.614 Base-Backbone interact. energy: -2.042 local terms energy: -768.546434 where: bonds (distance) C4'-P energy: -142.964 bonds (distance) P-C4' energy: -143.587 flat angles C4'-P-C4' energy: -168.665 flat angles P-C4'-P energy: -106.383 tors. eta vs tors. theta energy: -206.948 Dist. restrs. and SS energy: -184.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -2288.600389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.600389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.228096 (E_RNA) where: Base-Base interactions energy: -1345.614 where: short stacking energy: -666.131 Base-Backbone interact. energy: -1.242 local terms energy: -754.372625 where: bonds (distance) C4'-P energy: -134.857 bonds (distance) P-C4' energy: -150.612 flat angles C4'-P-C4' energy: -158.656 flat angles P-C4'-P energy: -110.547 tors. eta vs tors. theta energy: -199.701 Dist. restrs. and SS energy: -187.372 (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: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -2212.447554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.447554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.153072 (E_RNA) where: Base-Base interactions energy: -1344.523 where: short stacking energy: -604.731 Base-Backbone interact. energy: -0.409 local terms energy: -684.220994 where: bonds (distance) C4'-P energy: -142.806 bonds (distance) P-C4' energy: -127.156 flat angles C4'-P-C4' energy: -151.855 flat angles P-C4'-P energy: -88.934 tors. eta vs tors. theta energy: -173.471 Dist. restrs. and SS energy: -183.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -2077.721956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.721956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.334417 (E_RNA) where: Base-Base interactions energy: -1233.543 where: short stacking energy: -570.207 Base-Backbone interact. energy: -1.761 local terms energy: -665.031159 where: bonds (distance) C4'-P energy: -142.070 bonds (distance) P-C4' energy: -148.421 flat angles C4'-P-C4' energy: -138.235 flat angles P-C4'-P energy: -85.174 tors. eta vs tors. theta energy: -151.130 Dist. restrs. and SS energy: -177.388 (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: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1960.854459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.854459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.718754 (E_RNA) where: Base-Base interactions energy: -1149.612 where: short stacking energy: -544.075 Base-Backbone interact. energy: 0.247 local terms energy: -647.353382 where: bonds (distance) C4'-P energy: -127.515 bonds (distance) P-C4' energy: -121.063 flat angles C4'-P-C4' energy: -137.475 flat angles P-C4'-P energy: -111.231 tors. eta vs tors. theta energy: -150.069 Dist. restrs. and SS energy: -164.136 (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: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1754.932193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.932193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.205493 (E_RNA) where: Base-Base interactions energy: -970.768 where: short stacking energy: -442.146 Base-Backbone interact. energy: -5.061 local terms energy: -599.376872 where: bonds (distance) C4'-P energy: -135.742 bonds (distance) P-C4' energy: -128.056 flat angles C4'-P-C4' energy: -140.893 flat angles P-C4'-P energy: -87.920 tors. eta vs tors. theta energy: -106.767 Dist. restrs. and SS energy: -179.727 (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: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1707.791499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.791499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.597279 (E_RNA) where: Base-Base interactions energy: -984.190 where: short stacking energy: -443.452 Base-Backbone interact. energy: -0.243 local terms energy: -547.164337 where: bonds (distance) C4'-P energy: -109.887 bonds (distance) P-C4' energy: -118.884 flat angles C4'-P-C4' energy: -124.769 flat angles P-C4'-P energy: -90.148 tors. eta vs tors. theta energy: -103.477 Dist. restrs. and SS energy: -176.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1456.809442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.809442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.825370 (E_RNA) where: Base-Base interactions energy: -786.330 where: short stacking energy: -381.129 Base-Backbone interact. energy: 3.273 local terms energy: -484.767734 where: bonds (distance) C4'-P energy: -124.708 bonds (distance) P-C4' energy: -120.567 flat angles C4'-P-C4' energy: -95.279 flat angles P-C4'-P energy: -65.567 tors. eta vs tors. theta energy: -78.647 Dist. restrs. and SS energy: -188.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1278.454257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.454257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.613699 (E_RNA) where: Base-Base interactions energy: -639.039 where: short stacking energy: -283.749 Base-Backbone interact. energy: -3.030 local terms energy: -449.544423 where: bonds (distance) C4'-P energy: -123.961 bonds (distance) P-C4' energy: -128.829 flat angles C4'-P-C4' energy: -100.509 flat angles P-C4'-P energy: -70.276 tors. eta vs tors. theta energy: -25.969 Dist. restrs. and SS energy: -186.841 (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: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1158.527383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.527383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.700229 (E_RNA) where: Base-Base interactions energy: -574.036 where: short stacking energy: -278.937 Base-Backbone interact. energy: -2.960 local terms energy: -404.703514 where: bonds (distance) C4'-P energy: -88.207 bonds (distance) P-C4' energy: -114.207 flat angles C4'-P-C4' energy: -99.447 flat angles P-C4'-P energy: -65.228 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: -176.827 (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: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -2372.578417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.578417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.109537 (E_RNA) where: Base-Base interactions energy: -1422.967 where: short stacking energy: -660.195 Base-Backbone interact. energy: -1.509 local terms energy: -754.633672 where: bonds (distance) C4'-P energy: -134.385 bonds (distance) P-C4' energy: -153.943 flat angles C4'-P-C4' energy: -158.591 flat angles P-C4'-P energy: -109.320 tors. eta vs tors. theta energy: -198.395 Dist. restrs. and SS energy: -193.469 (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: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -2323.657959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.657959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.262566 (E_RNA) where: Base-Base interactions energy: -1393.850 where: short stacking energy: -664.824 Base-Backbone interact. energy: -1.824 local terms energy: -747.588642 where: bonds (distance) C4'-P energy: -148.537 bonds (distance) P-C4' energy: -123.255 flat angles C4'-P-C4' energy: -163.956 flat angles P-C4'-P energy: -101.519 tors. eta vs tors. theta energy: -210.322 Dist. restrs. and SS energy: -180.395 (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: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -2212.785705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.785705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.944917 (E_RNA) where: Base-Base interactions energy: -1305.315 where: short stacking energy: -576.623 Base-Backbone interact. energy: -2.476 local terms energy: -724.153485 where: bonds (distance) C4'-P energy: -143.127 bonds (distance) P-C4' energy: -151.240 flat angles C4'-P-C4' energy: -159.936 flat angles P-C4'-P energy: -94.844 tors. eta vs tors. theta energy: -175.006 Dist. restrs. and SS energy: -180.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -2084.427937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.427937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.045788 (E_RNA) where: Base-Base interactions energy: -1242.523 where: short stacking energy: -579.178 Base-Backbone interact. energy: -1.422 local terms energy: -666.101609 where: bonds (distance) C4'-P energy: -127.008 bonds (distance) P-C4' energy: -135.571 flat angles C4'-P-C4' energy: -142.290 flat angles P-C4'-P energy: -99.281 tors. eta vs tors. theta energy: -161.952 Dist. restrs. and SS energy: -174.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1981.324510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.324510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.718821 (E_RNA) where: Base-Base interactions energy: -1195.104 where: short stacking energy: -551.765 Base-Backbone interact. energy: 0.210 local terms energy: -617.824646 where: bonds (distance) C4'-P energy: -115.369 bonds (distance) P-C4' energy: -135.969 flat angles C4'-P-C4' energy: -131.751 flat angles P-C4'-P energy: -84.614 tors. eta vs tors. theta energy: -150.123 Dist. restrs. and SS energy: -168.606 (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: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1708.992980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.992980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.077965 (E_RNA) where: Base-Base interactions energy: -971.020 where: short stacking energy: -435.212 Base-Backbone interact. energy: -1.868 local terms energy: -558.189989 where: bonds (distance) C4'-P energy: -119.984 bonds (distance) P-C4' energy: -118.915 flat angles C4'-P-C4' energy: -128.172 flat angles P-C4'-P energy: -88.267 tors. eta vs tors. theta energy: -102.852 Dist. restrs. and SS energy: -177.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1680.692593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.692593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.973495 (E_RNA) where: Base-Base interactions energy: -957.620 where: short stacking energy: -455.299 Base-Backbone interact. energy: 1.510 local terms energy: -551.863482 where: bonds (distance) C4'-P energy: -98.786 bonds (distance) P-C4' energy: -118.835 flat angles C4'-P-C4' energy: -131.202 flat angles P-C4'-P energy: -88.923 tors. eta vs tors. theta energy: -114.117 Dist. restrs. and SS energy: -172.719 (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: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1440.923402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.923402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.717745 (E_RNA) where: Base-Base interactions energy: -749.365 where: short stacking energy: -351.112 Base-Backbone interact. energy: 0.323 local terms energy: -508.675921 where: bonds (distance) C4'-P energy: -114.135 bonds (distance) P-C4' energy: -134.897 flat angles C4'-P-C4' energy: -122.619 flat angles P-C4'-P energy: -69.041 tors. eta vs tors. theta energy: -67.984 Dist. restrs. and SS energy: -183.206 (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: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1280.188177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.188177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.888416 (E_RNA) where: Base-Base interactions energy: -653.219 where: short stacking energy: -303.465 Base-Backbone interact. energy: -0.554 local terms energy: -451.115569 where: bonds (distance) C4'-P energy: -108.603 bonds (distance) P-C4' energy: -109.458 flat angles C4'-P-C4' energy: -126.257 flat angles P-C4'-P energy: -56.050 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: -175.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1202.660934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.660934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.646570 (E_RNA) where: Base-Base interactions energy: -602.643 where: short stacking energy: -280.545 Base-Backbone interact. energy: -2.251 local terms energy: -422.752828 where: bonds (distance) C4'-P energy: -123.863 bonds (distance) P-C4' energy: -114.953 flat angles C4'-P-C4' energy: -101.335 flat angles P-C4'-P energy: -57.601 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: -175.014 (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: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -2447.804103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.804103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.980955 (E_RNA) where: Base-Base interactions energy: -1482.607 where: short stacking energy: -699.991 Base-Backbone interact. energy: -0.697 local terms energy: -778.676987 where: bonds (distance) C4'-P energy: -147.694 bonds (distance) P-C4' energy: -143.812 flat angles C4'-P-C4' energy: -169.420 flat angles P-C4'-P energy: -99.219 tors. eta vs tors. theta energy: -218.532 Dist. restrs. and SS energy: -185.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -2336.927011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.927011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.112088 (E_RNA) where: Base-Base interactions energy: -1382.570 where: short stacking energy: -653.132 Base-Backbone interact. energy: -2.546 local terms energy: -775.996543 where: bonds (distance) C4'-P energy: -154.528 bonds (distance) P-C4' energy: -142.265 flat angles C4'-P-C4' energy: -163.233 flat angles P-C4'-P energy: -114.664 tors. eta vs tors. theta energy: -201.305 Dist. restrs. and SS energy: -175.815 (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: 91 Temperature: 1.000000 Total energy: -2206.499999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.499999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.688772 (E_RNA) where: Base-Base interactions energy: -1317.119 where: short stacking energy: -590.339 Base-Backbone interact. energy: -4.244 local terms energy: -699.325396 where: bonds (distance) C4'-P energy: -116.974 bonds (distance) P-C4' energy: -142.304 flat angles C4'-P-C4' energy: -160.692 flat angles P-C4'-P energy: -109.343 tors. eta vs tors. theta energy: -170.013 Dist. restrs. and SS energy: -185.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -2117.821397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.821397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.406166 (E_RNA) where: Base-Base interactions energy: -1259.011 where: short stacking energy: -588.391 Base-Backbone interact. energy: -3.394 local terms energy: -683.001126 where: bonds (distance) C4'-P energy: -138.398 bonds (distance) P-C4' energy: -119.325 flat angles C4'-P-C4' energy: -155.841 flat angles P-C4'-P energy: -105.333 tors. eta vs tors. theta energy: -164.104 Dist. restrs. and SS energy: -172.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1982.841202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.841202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.359046 (E_RNA) where: Base-Base interactions energy: -1207.839 where: short stacking energy: -582.056 Base-Backbone interact. energy: 0.363 local terms energy: -607.883038 where: bonds (distance) C4'-P energy: -109.629 bonds (distance) P-C4' energy: -132.304 flat angles C4'-P-C4' energy: -132.764 flat angles P-C4'-P energy: -76.468 tors. eta vs tors. theta energy: -156.719 Dist. restrs. and SS energy: -167.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1715.526522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.526522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.618102 (E_RNA) where: Base-Base interactions energy: -978.897 where: short stacking energy: -434.400 Base-Backbone interact. energy: -2.968 local terms energy: -555.753687 where: bonds (distance) C4'-P energy: -108.816 bonds (distance) P-C4' energy: -139.925 flat angles C4'-P-C4' energy: -115.060 flat angles P-C4'-P energy: -86.639 tors. eta vs tors. theta energy: -105.314 Dist. restrs. and SS energy: -177.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1657.065008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.065008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.055591 (E_RNA) where: Base-Base interactions energy: -933.948 where: short stacking energy: -433.016 Base-Backbone interact. energy: 2.400 local terms energy: -553.507469 where: bonds (distance) C4'-P energy: -119.301 bonds (distance) P-C4' energy: -143.452 flat angles C4'-P-C4' energy: -120.129 flat angles P-C4'-P energy: -73.048 tors. eta vs tors. theta energy: -97.577 Dist. restrs. and SS energy: -172.009 (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: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1433.396349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.396349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.991489 (E_RNA) where: Base-Base interactions energy: -746.568 where: short stacking energy: -338.619 Base-Backbone interact. energy: -2.034 local terms energy: -497.389396 where: bonds (distance) C4'-P energy: -124.134 bonds (distance) P-C4' energy: -121.866 flat angles C4'-P-C4' energy: -116.947 flat angles P-C4'-P energy: -76.002 tors. eta vs tors. theta energy: -58.440 Dist. restrs. and SS energy: -187.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1252.136520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.136520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.827793 (E_RNA) where: Base-Base interactions energy: -605.738 where: short stacking energy: -289.662 Base-Backbone interact. energy: 11.354 local terms energy: -471.443517 where: bonds (distance) C4'-P energy: -128.346 bonds (distance) P-C4' energy: -126.221 flat angles C4'-P-C4' energy: -113.272 flat angles P-C4'-P energy: -71.415 tors. eta vs tors. theta energy: -32.190 Dist. restrs. and SS energy: -186.309 (S_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: 91 Temperature: 1.350000 Total energy: -1188.463502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.463502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.458047 (E_RNA) where: Base-Base interactions energy: -603.963 where: short stacking energy: -265.175 Base-Backbone interact. energy: 0.475 local terms energy: -408.969679 where: bonds (distance) C4'-P energy: -89.535 bonds (distance) P-C4' energy: -128.947 flat angles C4'-P-C4' energy: -109.555 flat angles P-C4'-P energy: -63.478 tors. eta vs tors. theta energy: -17.455 Dist. restrs. and SS energy: -176.005 (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: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -2455.972969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.972969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.136662 (E_RNA) where: Base-Base interactions energy: -1468.738 where: short stacking energy: -688.936 Base-Backbone interact. energy: -2.881 local terms energy: -800.517814 where: bonds (distance) C4'-P energy: -145.719 bonds (distance) P-C4' energy: -166.153 flat angles C4'-P-C4' energy: -167.282 flat angles P-C4'-P energy: -101.767 tors. eta vs tors. theta energy: -219.597 Dist. restrs. and SS energy: -183.836 (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: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -2308.745385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.745385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.681945 (E_RNA) where: Base-Base interactions energy: -1365.333 where: short stacking energy: -675.012 Base-Backbone interact. energy: -4.312 local terms energy: -763.036711 where: bonds (distance) C4'-P energy: -136.288 bonds (distance) P-C4' energy: -147.459 flat angles C4'-P-C4' energy: -173.758 flat angles P-C4'-P energy: -102.666 tors. eta vs tors. theta energy: -202.867 Dist. restrs. and SS energy: -176.063 (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: 92 Temperature: 1.000000 Total energy: -2198.502708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.502708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.932936 (E_RNA) where: Base-Base interactions energy: -1282.523 where: short stacking energy: -634.322 Base-Backbone interact. energy: -1.820 local terms energy: -730.589852 where: bonds (distance) C4'-P energy: -128.424 bonds (distance) P-C4' energy: -142.123 flat angles C4'-P-C4' energy: -157.927 flat angles P-C4'-P energy: -108.548 tors. eta vs tors. theta energy: -193.570 Dist. restrs. and SS energy: -183.570 (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: 92 Temperature: 1.050000 Total energy: -2063.069326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.069326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.254938 (E_RNA) where: Base-Base interactions energy: -1209.904 where: short stacking energy: -541.687 Base-Backbone interact. energy: -4.674 local terms energy: -674.676615 where: bonds (distance) C4'-P energy: -137.977 bonds (distance) P-C4' energy: -140.553 flat angles C4'-P-C4' energy: -155.302 flat angles P-C4'-P energy: -91.693 tors. eta vs tors. theta energy: -149.152 Dist. restrs. and SS energy: -173.814 (S_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: 92 Temperature: 1.100000 Total energy: -1985.539216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.539216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.157556 (E_RNA) where: Base-Base interactions energy: -1159.133 where: short stacking energy: -527.297 Base-Backbone interact. energy: -0.837 local terms energy: -665.187317 where: bonds (distance) C4'-P energy: -130.099 bonds (distance) P-C4' energy: -136.822 flat angles C4'-P-C4' energy: -145.847 flat angles P-C4'-P energy: -90.444 tors. eta vs tors. theta energy: -161.975 Dist. restrs. and SS energy: -160.382 (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: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1698.894810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.894810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.388553 (E_RNA) where: Base-Base interactions energy: -939.987 where: short stacking energy: -448.038 Base-Backbone interact. energy: 0.068 local terms energy: -580.469600 where: bonds (distance) C4'-P energy: -139.791 bonds (distance) P-C4' energy: -114.533 flat angles C4'-P-C4' energy: -138.183 flat angles P-C4'-P energy: -91.592 tors. eta vs tors. theta energy: -96.370 Dist. restrs. and SS energy: -178.506 (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: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1641.343081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.343081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.843190 (E_RNA) where: Base-Base interactions energy: -937.854 where: short stacking energy: -438.926 Base-Backbone interact. energy: 0.897 local terms energy: -537.885538 where: bonds (distance) C4'-P energy: -129.240 bonds (distance) P-C4' energy: -126.333 flat angles C4'-P-C4' energy: -115.912 flat angles P-C4'-P energy: -67.976 tors. eta vs tors. theta energy: -98.425 Dist. restrs. and SS energy: -166.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1511.652103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.652103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.739660 (E_RNA) where: Base-Base interactions energy: -818.943 where: short stacking energy: -402.207 Base-Backbone interact. energy: -0.321 local terms energy: -498.474879 where: bonds (distance) C4'-P energy: -106.596 bonds (distance) P-C4' energy: -125.919 flat angles C4'-P-C4' energy: -130.585 flat angles P-C4'-P energy: -69.379 tors. eta vs tors. theta energy: -65.995 Dist. restrs. and SS energy: -193.912 (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: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1241.011464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.011464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.277443 (E_RNA) where: Base-Base interactions energy: -647.531 where: short stacking energy: -283.254 Base-Backbone interact. energy: 3.841 local terms energy: -420.587575 where: bonds (distance) C4'-P energy: -103.016 bonds (distance) P-C4' energy: -109.065 flat angles C4'-P-C4' energy: -99.487 flat angles P-C4'-P energy: -85.695 tors. eta vs tors. theta energy: -23.324 Dist. restrs. and SS energy: -176.734 (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: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1197.998109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.998109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.763928 (E_RNA) where: Base-Base interactions energy: -603.995 where: short stacking energy: -263.883 Base-Backbone interact. energy: -2.416 local terms energy: -404.353141 where: bonds (distance) C4'-P energy: -106.635 bonds (distance) P-C4' energy: -134.652 flat angles C4'-P-C4' energy: -106.067 flat angles P-C4'-P energy: -43.307 tors. eta vs tors. theta energy: -13.692 Dist. restrs. and SS energy: -187.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -2449.059121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.059121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.903783 (E_RNA) where: Base-Base interactions energy: -1460.216 where: short stacking energy: -684.256 Base-Backbone interact. energy: -2.888 local terms energy: -799.799572 where: bonds (distance) C4'-P energy: -143.400 bonds (distance) P-C4' energy: -148.438 flat angles C4'-P-C4' energy: -169.691 flat angles P-C4'-P energy: -115.086 tors. eta vs tors. theta energy: -223.184 Dist. restrs. and SS energy: -186.155 (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: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -2343.565863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.565863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.835883 (E_RNA) where: Base-Base interactions energy: -1403.714 where: short stacking energy: -689.295 Base-Backbone interact. energy: -3.407 local terms energy: -752.714793 where: bonds (distance) C4'-P energy: -134.984 bonds (distance) P-C4' energy: -132.819 flat angles C4'-P-C4' energy: -157.800 flat angles P-C4'-P energy: -116.032 tors. eta vs tors. theta energy: -211.080 Dist. restrs. and SS energy: -183.730 (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: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -2198.440536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.440536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.501813 (E_RNA) where: Base-Base interactions energy: -1317.606 where: short stacking energy: -624.833 Base-Backbone interact. energy: -2.336 local terms energy: -706.559774 where: bonds (distance) C4'-P energy: -139.353 bonds (distance) P-C4' energy: -145.588 flat angles C4'-P-C4' energy: -136.684 flat angles P-C4'-P energy: -91.369 tors. eta vs tors. theta energy: -193.566 Dist. restrs. and SS energy: -171.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -2077.445110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.445110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.051510 (E_RNA) where: Base-Base interactions energy: -1237.789 where: short stacking energy: -549.934 Base-Backbone interact. energy: 1.563 local terms energy: -670.824934 where: bonds (distance) C4'-P energy: -132.501 bonds (distance) P-C4' energy: -152.914 flat angles C4'-P-C4' energy: -152.564 flat angles P-C4'-P energy: -77.818 tors. eta vs tors. theta energy: -155.028 Dist. restrs. and SS energy: -170.394 (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: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -2001.238673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.238673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.474694 (E_RNA) where: Base-Base interactions energy: -1196.232 where: short stacking energy: -548.944 Base-Backbone interact. energy: 2.198 local terms energy: -639.441313 where: bonds (distance) C4'-P energy: -123.118 bonds (distance) P-C4' energy: -122.397 flat angles C4'-P-C4' energy: -152.642 flat angles P-C4'-P energy: -85.703 tors. eta vs tors. theta energy: -155.581 Dist. restrs. and SS energy: -167.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1726.388448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.388448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.239409 (E_RNA) where: Base-Base interactions energy: -987.541 where: short stacking energy: -425.198 Base-Backbone interact. energy: -2.496 local terms energy: -565.202822 where: bonds (distance) C4'-P energy: -112.117 bonds (distance) P-C4' energy: -129.136 flat angles C4'-P-C4' energy: -126.241 flat angles P-C4'-P energy: -82.810 tors. eta vs tors. theta energy: -114.898 Dist. restrs. and SS energy: -171.149 (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: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1608.990350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.990350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.450117 (E_RNA) where: Base-Base interactions energy: -914.493 where: short stacking energy: -410.792 Base-Backbone interact. energy: -3.966 local terms energy: -519.990908 where: bonds (distance) C4'-P energy: -116.080 bonds (distance) P-C4' energy: -116.428 flat angles C4'-P-C4' energy: -121.129 flat angles P-C4'-P energy: -80.829 tors. eta vs tors. theta energy: -85.525 Dist. restrs. and SS energy: -170.540 (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: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1480.697393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.697393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.334989 (E_RNA) where: Base-Base interactions energy: -784.322 where: short stacking energy: -340.605 Base-Backbone interact. energy: 4.148 local terms energy: -513.160945 where: bonds (distance) C4'-P energy: -118.074 bonds (distance) P-C4' energy: -111.859 flat angles C4'-P-C4' energy: -138.157 flat angles P-C4'-P energy: -73.001 tors. eta vs tors. theta energy: -72.071 Dist. restrs. and SS energy: -187.362 (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: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1261.726761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.726761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.954474 (E_RNA) where: Base-Base interactions energy: -597.113 where: short stacking energy: -290.352 Base-Backbone interact. energy: -1.616 local terms energy: -488.225834 where: bonds (distance) C4'-P energy: -117.501 bonds (distance) P-C4' energy: -123.361 flat angles C4'-P-C4' energy: -115.832 flat angles P-C4'-P energy: -76.499 tors. eta vs tors. theta energy: -55.032 Dist. restrs. and SS energy: -174.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1139.575933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.575933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.715608 (E_RNA) where: Base-Base interactions energy: -574.735 where: short stacking energy: -270.511 Base-Backbone interact. energy: 6.875 local terms energy: -391.855155 where: bonds (distance) C4'-P energy: -103.232 bonds (distance) P-C4' energy: -110.149 flat angles C4'-P-C4' energy: -110.255 flat angles P-C4'-P energy: -51.326 tors. eta vs tors. theta energy: -16.893 Dist. restrs. and SS energy: -179.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -2440.909815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.909815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.388927 (E_RNA) where: Base-Base interactions energy: -1456.822 where: short stacking energy: -681.046 Base-Backbone interact. energy: -0.451 local terms energy: -794.116568 where: bonds (distance) C4'-P energy: -150.482 bonds (distance) P-C4' energy: -155.979 flat angles C4'-P-C4' energy: -154.381 flat angles P-C4'-P energy: -115.105 tors. eta vs tors. theta energy: -218.169 Dist. restrs. and SS energy: -189.521 (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: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -2298.302772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.302772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.165693 (E_RNA) where: Base-Base interactions energy: -1362.757 where: short stacking energy: -636.968 Base-Backbone interact. energy: -4.199 local terms energy: -752.209704 where: bonds (distance) C4'-P energy: -147.522 bonds (distance) P-C4' energy: -141.857 flat angles C4'-P-C4' energy: -159.658 flat angles P-C4'-P energy: -102.870 tors. eta vs tors. theta energy: -200.303 Dist. restrs. and SS energy: -179.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -2206.911865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.911865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.777995 (E_RNA) where: Base-Base interactions energy: -1313.173 where: short stacking energy: -594.279 Base-Backbone interact. energy: -3.142 local terms energy: -707.463237 where: bonds (distance) C4'-P energy: -131.037 bonds (distance) P-C4' energy: -140.724 flat angles C4'-P-C4' energy: -151.526 flat angles P-C4'-P energy: -100.974 tors. eta vs tors. theta energy: -183.202 Dist. restrs. and SS energy: -183.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -2083.861785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.861785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.434261 (E_RNA) where: Base-Base interactions energy: -1252.259 where: short stacking energy: -552.670 Base-Backbone interact. energy: -2.926 local terms energy: -659.249985 where: bonds (distance) C4'-P energy: -128.357 bonds (distance) P-C4' energy: -129.357 flat angles C4'-P-C4' energy: -163.807 flat angles P-C4'-P energy: -103.962 tors. eta vs tors. theta energy: -133.767 Dist. restrs. and SS energy: -169.428 (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: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1937.142739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.142739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.838857 (E_RNA) where: Base-Base interactions energy: -1152.266 where: short stacking energy: -522.954 Base-Backbone interact. energy: -0.465 local terms energy: -618.108650 where: bonds (distance) C4'-P energy: -135.278 bonds (distance) P-C4' energy: -133.197 flat angles C4'-P-C4' energy: -142.632 flat angles P-C4'-P energy: -76.689 tors. eta vs tors. theta energy: -130.313 Dist. restrs. and SS energy: -166.304 (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: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1786.350755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.350755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.462411 (E_RNA) where: Base-Base interactions energy: -992.536 where: short stacking energy: -482.138 Base-Backbone interact. energy: -3.103 local terms energy: -617.823461 where: bonds (distance) C4'-P energy: -125.775 bonds (distance) P-C4' energy: -130.202 flat angles C4'-P-C4' energy: -136.050 flat angles P-C4'-P energy: -98.374 tors. eta vs tors. theta energy: -127.422 Dist. restrs. and SS energy: -172.888 (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: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1551.812614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.812614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.970621 (E_RNA) where: Base-Base interactions energy: -861.671 where: short stacking energy: -388.924 Base-Backbone interact. energy: -2.358 local terms energy: -513.941212 where: bonds (distance) C4'-P energy: -110.664 bonds (distance) P-C4' energy: -124.581 flat angles C4'-P-C4' energy: -122.919 flat angles P-C4'-P energy: -76.620 tors. eta vs tors. theta energy: -79.157 Dist. restrs. and SS energy: -173.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1457.766351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.766351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.362007 (E_RNA) where: Base-Base interactions energy: -801.671 where: short stacking energy: -387.175 Base-Backbone interact. energy: 1.835 local terms energy: -484.526641 where: bonds (distance) C4'-P energy: -93.020 bonds (distance) P-C4' energy: -127.454 flat angles C4'-P-C4' energy: -131.529 flat angles P-C4'-P energy: -66.867 tors. eta vs tors. theta energy: -65.657 Dist. restrs. and SS energy: -173.404 (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: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1248.302833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.302833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.643350 (E_RNA) where: Base-Base interactions energy: -632.853 where: short stacking energy: -308.251 Base-Backbone interact. energy: -2.684 local terms energy: -434.106075 where: bonds (distance) C4'-P energy: -113.873 bonds (distance) P-C4' energy: -107.140 flat angles C4'-P-C4' energy: -107.752 flat angles P-C4'-P energy: -80.908 tors. eta vs tors. theta energy: -24.433 Dist. restrs. and SS energy: -178.659 (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: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1166.302530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.302530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.250279 (E_RNA) where: Base-Base interactions energy: -587.780 where: short stacking energy: -272.908 Base-Backbone interact. energy: 6.774 local terms energy: -404.244521 where: bonds (distance) C4'-P energy: -103.162 bonds (distance) P-C4' energy: -120.722 flat angles C4'-P-C4' energy: -94.614 flat angles P-C4'-P energy: -62.174 tors. eta vs tors. theta energy: -23.572 Dist. restrs. and SS energy: -181.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -2474.154464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.154464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.983507 (E_RNA) where: Base-Base interactions energy: -1475.830 where: short stacking energy: -705.842 Base-Backbone interact. energy: -2.947 local terms energy: -813.206768 where: bonds (distance) C4'-P energy: -142.511 bonds (distance) P-C4' energy: -167.725 flat angles C4'-P-C4' energy: -169.856 flat angles P-C4'-P energy: -105.811 tors. eta vs tors. theta energy: -227.302 Dist. restrs. and SS energy: -182.171 (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: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -2325.980862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.980862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.311157 (E_RNA) where: Base-Base interactions energy: -1397.685 where: short stacking energy: -682.674 Base-Backbone interact. energy: -1.849 local terms energy: -752.777158 where: bonds (distance) C4'-P energy: -123.295 bonds (distance) P-C4' energy: -140.337 flat angles C4'-P-C4' energy: -166.707 flat angles P-C4'-P energy: -113.402 tors. eta vs tors. theta energy: -209.036 Dist. restrs. and SS energy: -173.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -2156.694157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.694157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.320053 (E_RNA) where: Base-Base interactions energy: -1276.120 where: short stacking energy: -600.327 Base-Backbone interact. energy: -1.866 local terms energy: -691.333587 where: bonds (distance) C4'-P energy: -128.234 bonds (distance) P-C4' energy: -144.249 flat angles C4'-P-C4' energy: -148.674 flat angles P-C4'-P energy: -92.456 tors. eta vs tors. theta energy: -177.720 Dist. restrs. and SS energy: -187.374 (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: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -2087.154141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.154141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.087228 (E_RNA) where: Base-Base interactions energy: -1264.288 where: short stacking energy: -566.122 Base-Backbone interact. energy: 7.092 local terms energy: -649.891615 where: bonds (distance) C4'-P energy: -126.257 bonds (distance) P-C4' energy: -148.942 flat angles C4'-P-C4' energy: -127.455 flat angles P-C4'-P energy: -96.131 tors. eta vs tors. theta energy: -151.107 Dist. restrs. and SS energy: -180.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1956.428203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.428203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.113787 (E_RNA) where: Base-Base interactions energy: -1151.464 where: short stacking energy: -506.102 Base-Backbone interact. energy: -1.562 local terms energy: -635.088019 where: bonds (distance) C4'-P energy: -127.226 bonds (distance) P-C4' energy: -120.955 flat angles C4'-P-C4' energy: -149.015 flat angles P-C4'-P energy: -102.359 tors. eta vs tors. theta energy: -135.534 Dist. restrs. and SS energy: -168.314 (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: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1759.258574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.258574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.516645 (E_RNA) where: Base-Base interactions energy: -1016.714 where: short stacking energy: -467.832 Base-Backbone interact. energy: -1.771 local terms energy: -571.031162 where: bonds (distance) C4'-P energy: -137.056 bonds (distance) P-C4' energy: -117.256 flat angles C4'-P-C4' energy: -124.179 flat angles P-C4'-P energy: -78.952 tors. eta vs tors. theta energy: -113.588 Dist. restrs. and SS energy: -169.742 (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: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1559.876667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.876667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.444145 (E_RNA) where: Base-Base interactions energy: -843.860 where: short stacking energy: -404.782 Base-Backbone interact. energy: -1.487 local terms energy: -557.097503 where: bonds (distance) C4'-P energy: -111.352 bonds (distance) P-C4' energy: -143.831 flat angles C4'-P-C4' energy: -148.516 flat angles P-C4'-P energy: -63.046 tors. eta vs tors. theta energy: -90.352 Dist. restrs. and SS energy: -157.433 (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: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1445.316369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.316369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.573318 (E_RNA) where: Base-Base interactions energy: -781.013 where: short stacking energy: -376.864 Base-Backbone interact. energy: 2.840 local terms energy: -493.400025 where: bonds (distance) C4'-P energy: -104.643 bonds (distance) P-C4' energy: -117.319 flat angles C4'-P-C4' energy: -112.673 flat angles P-C4'-P energy: -80.726 tors. eta vs tors. theta energy: -78.039 Dist. restrs. and SS energy: -173.743 (S_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: 95 Temperature: 1.300000 Total energy: -1220.863094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.863094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.875862 (E_RNA) where: Base-Base interactions energy: -651.448 where: short stacking energy: -278.437 Base-Backbone interact. energy: 2.581 local terms energy: -396.008234 where: bonds (distance) C4'-P energy: -108.382 bonds (distance) P-C4' energy: -114.754 flat angles C4'-P-C4' energy: -102.655 flat angles P-C4'-P energy: -55.329 tors. eta vs tors. theta energy: -14.887 Dist. restrs. and SS energy: -175.987 (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: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1186.385172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.385172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.076307 (E_RNA) where: Base-Base interactions energy: -573.928 where: short stacking energy: -245.980 Base-Backbone interact. energy: 8.070 local terms energy: -436.218470 where: bonds (distance) C4'-P energy: -115.963 bonds (distance) P-C4' energy: -131.019 flat angles C4'-P-C4' energy: -114.765 flat angles P-C4'-P energy: -66.053 tors. eta vs tors. theta energy: -8.418 Dist. restrs. and SS energy: -184.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -2445.122739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.122739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.984215 (E_RNA) where: Base-Base interactions energy: -1485.577 where: short stacking energy: -705.129 Base-Backbone interact. energy: -3.111 local terms energy: -771.296951 where: bonds (distance) C4'-P energy: -138.067 bonds (distance) P-C4' energy: -143.816 flat angles C4'-P-C4' energy: -163.037 flat angles P-C4'-P energy: -119.309 tors. eta vs tors. theta energy: -207.069 Dist. restrs. and SS energy: -185.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -2346.825719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.825719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.383985 (E_RNA) where: Base-Base interactions energy: -1397.375 where: short stacking energy: -651.309 Base-Backbone interact. energy: -2.543 local terms energy: -759.466932 where: bonds (distance) C4'-P energy: -136.777 bonds (distance) P-C4' energy: -136.317 flat angles C4'-P-C4' energy: -166.032 flat angles P-C4'-P energy: -118.907 tors. eta vs tors. theta energy: -201.433 Dist. restrs. and SS energy: -187.442 (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: 96 Temperature: 1.000000 Total energy: -2161.514972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.514972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.109503 (E_RNA) where: Base-Base interactions energy: -1271.812 where: short stacking energy: -602.575 Base-Backbone interact. energy: -1.932 local terms energy: -696.366162 where: bonds (distance) C4'-P energy: -138.924 bonds (distance) P-C4' energy: -137.025 flat angles C4'-P-C4' energy: -149.156 flat angles P-C4'-P energy: -107.994 tors. eta vs tors. theta energy: -163.267 Dist. restrs. and SS energy: -191.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -2078.073729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.073729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.252657 (E_RNA) where: Base-Base interactions energy: -1247.002 where: short stacking energy: -563.511 Base-Backbone interact. energy: -1.271 local terms energy: -652.979980 where: bonds (distance) C4'-P energy: -132.478 bonds (distance) P-C4' energy: -130.359 flat angles C4'-P-C4' energy: -134.952 flat angles P-C4'-P energy: -102.416 tors. eta vs tors. theta energy: -152.774 Dist. restrs. and SS energy: -176.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -2034.064351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.064351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.856031 (E_RNA) where: Base-Base interactions energy: -1214.189 where: short stacking energy: -553.935 Base-Backbone interact. energy: 3.676 local terms energy: -662.343229 where: bonds (distance) C4'-P energy: -127.209 bonds (distance) P-C4' energy: -122.351 flat angles C4'-P-C4' energy: -154.153 flat angles P-C4'-P energy: -100.709 tors. eta vs tors. theta energy: -157.922 Dist. restrs. and SS energy: -161.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1720.268128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.268128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.920052 (E_RNA) where: Base-Base interactions energy: -983.518 where: short stacking energy: -443.605 Base-Backbone interact. energy: -3.636 local terms energy: -570.766282 where: bonds (distance) C4'-P energy: -136.991 bonds (distance) P-C4' energy: -121.391 flat angles C4'-P-C4' energy: -128.710 flat angles P-C4'-P energy: -77.653 tors. eta vs tors. theta energy: -106.021 Dist. restrs. and SS energy: -162.348 (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: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1552.577928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.577928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.348189 (E_RNA) where: Base-Base interactions energy: -835.150 where: short stacking energy: -391.640 Base-Backbone interact. energy: -3.078 local terms energy: -541.120822 where: bonds (distance) C4'-P energy: -117.579 bonds (distance) P-C4' energy: -146.260 flat angles C4'-P-C4' energy: -124.199 flat angles P-C4'-P energy: -78.671 tors. eta vs tors. theta energy: -74.412 Dist. restrs. and SS energy: -173.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1448.448648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.448648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.552569 (E_RNA) where: Base-Base interactions energy: -787.667 where: short stacking energy: -347.795 Base-Backbone interact. energy: 0.028 local terms energy: -488.913887 where: bonds (distance) C4'-P energy: -122.153 bonds (distance) P-C4' energy: -119.767 flat angles C4'-P-C4' energy: -125.338 flat angles P-C4'-P energy: -73.087 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: -171.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1225.260055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.260055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.360702 (E_RNA) where: Base-Base interactions energy: -641.031 where: short stacking energy: -283.590 Base-Backbone interact. energy: -2.082 local terms energy: -408.247527 where: bonds (distance) C4'-P energy: -99.597 bonds (distance) P-C4' energy: -113.863 flat angles C4'-P-C4' energy: -99.774 flat angles P-C4'-P energy: -75.048 tors. eta vs tors. theta energy: -19.966 Dist. restrs. and SS energy: -173.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1189.492134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.492134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.979424 (E_RNA) where: Base-Base interactions energy: -622.466 where: short stacking energy: -296.253 Base-Backbone interact. energy: -0.050 local terms energy: -385.463895 where: bonds (distance) C4'-P energy: -105.049 bonds (distance) P-C4' energy: -93.058 flat angles C4'-P-C4' energy: -99.409 flat angles P-C4'-P energy: -63.281 tors. eta vs tors. theta energy: -24.667 Dist. restrs. and SS energy: -181.513 (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: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -2450.197027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.197027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.464600 (E_RNA) where: Base-Base interactions energy: -1493.901 where: short stacking energy: -698.380 Base-Backbone interact. energy: -3.451 local terms energy: -776.112324 where: bonds (distance) C4'-P energy: -132.750 bonds (distance) P-C4' energy: -154.304 flat angles C4'-P-C4' energy: -170.364 flat angles P-C4'-P energy: -102.421 tors. eta vs tors. theta energy: -216.274 Dist. restrs. and SS energy: -176.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -2358.323774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.323774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.301462 (E_RNA) where: Base-Base interactions energy: -1407.215 where: short stacking energy: -683.329 Base-Backbone interact. energy: -2.025 local terms energy: -771.061859 where: bonds (distance) C4'-P energy: -124.461 bonds (distance) P-C4' energy: -151.922 flat angles C4'-P-C4' energy: -170.759 flat angles P-C4'-P energy: -110.188 tors. eta vs tors. theta energy: -213.731 Dist. restrs. and SS energy: -178.022 (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: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -2200.241741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.241741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.241944 (E_RNA) where: Base-Base interactions energy: -1304.113 where: short stacking energy: -628.214 Base-Backbone interact. energy: -0.910 local terms energy: -710.218852 where: bonds (distance) C4'-P energy: -141.550 bonds (distance) P-C4' energy: -133.653 flat angles C4'-P-C4' energy: -153.388 flat angles P-C4'-P energy: -105.403 tors. eta vs tors. theta energy: -176.225 Dist. restrs. and SS energy: -185.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -2075.780713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.780713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.399088 (E_RNA) where: Base-Base interactions energy: -1224.430 where: short stacking energy: -569.343 Base-Backbone interact. energy: -0.234 local terms energy: -668.734955 where: bonds (distance) C4'-P energy: -123.909 bonds (distance) P-C4' energy: -141.838 flat angles C4'-P-C4' energy: -162.594 flat angles P-C4'-P energy: -89.302 tors. eta vs tors. theta energy: -151.092 Dist. restrs. and SS energy: -182.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -2022.063673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.063673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.365390 (E_RNA) where: Base-Base interactions energy: -1194.729 where: short stacking energy: -551.974 Base-Backbone interact. energy: -3.873 local terms energy: -660.763188 where: bonds (distance) C4'-P energy: -128.571 bonds (distance) P-C4' energy: -122.909 flat angles C4'-P-C4' energy: -136.555 flat angles P-C4'-P energy: -105.648 tors. eta vs tors. theta energy: -167.081 Dist. restrs. and SS energy: -162.698 (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: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1785.564262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.564262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.882188 (E_RNA) where: Base-Base interactions energy: -1018.711 where: short stacking energy: -489.080 Base-Backbone interact. energy: -2.986 local terms energy: -597.185096 where: bonds (distance) C4'-P energy: -127.414 bonds (distance) P-C4' energy: -130.792 flat angles C4'-P-C4' energy: -147.351 flat angles P-C4'-P energy: -68.475 tors. eta vs tors. theta energy: -123.153 Dist. restrs. and SS energy: -166.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1554.960645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.960645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.495640 (E_RNA) where: Base-Base interactions energy: -868.874 where: short stacking energy: -412.099 Base-Backbone interact. energy: 1.008 local terms energy: -503.629447 where: bonds (distance) C4'-P energy: -129.759 bonds (distance) P-C4' energy: -123.722 flat angles C4'-P-C4' energy: -128.171 flat angles P-C4'-P energy: -61.197 tors. eta vs tors. theta energy: -60.780 Dist. restrs. and SS energy: -183.465 (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: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1528.153960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.153960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.221284 (E_RNA) where: Base-Base interactions energy: -852.918 where: short stacking energy: -392.551 Base-Backbone interact. energy: -1.612 local terms energy: -495.691591 where: bonds (distance) C4'-P energy: -95.831 bonds (distance) P-C4' energy: -121.234 flat angles C4'-P-C4' energy: -114.984 flat angles P-C4'-P energy: -84.315 tors. eta vs tors. theta energy: -79.328 Dist. restrs. and SS energy: -177.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1213.156682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.156682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.110951 (E_RNA) where: Base-Base interactions energy: -605.957 where: short stacking energy: -260.219 Base-Backbone interact. energy: -0.366 local terms energy: -425.788798 where: bonds (distance) C4'-P energy: -100.703 bonds (distance) P-C4' energy: -121.270 flat angles C4'-P-C4' energy: -98.883 flat angles P-C4'-P energy: -75.139 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: -181.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1205.247592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.247592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.053949 (E_RNA) where: Base-Base interactions energy: -606.082 where: short stacking energy: -249.144 Base-Backbone interact. energy: 1.732 local terms energy: -423.704284 where: bonds (distance) C4'-P energy: -99.383 bonds (distance) P-C4' energy: -109.620 flat angles C4'-P-C4' energy: -115.722 flat angles P-C4'-P energy: -68.632 tors. eta vs tors. theta energy: -30.347 Dist. restrs. and SS energy: -177.194 (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: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -2487.767284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.767284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.971107 (E_RNA) where: Base-Base interactions energy: -1529.832 where: short stacking energy: -714.187 Base-Backbone interact. energy: 2.778 local terms energy: -777.917104 where: bonds (distance) C4'-P energy: -136.950 bonds (distance) P-C4' energy: -139.151 flat angles C4'-P-C4' energy: -157.732 flat angles P-C4'-P energy: -117.877 tors. eta vs tors. theta energy: -226.206 Dist. restrs. and SS energy: -182.796 (S_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: 98 Temperature: 0.950000 Total energy: -2338.815538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.815538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.370337 (E_RNA) where: Base-Base interactions energy: -1388.630 where: short stacking energy: -661.115 Base-Backbone interact. energy: 0.286 local terms energy: -764.025988 where: bonds (distance) C4'-P energy: -156.000 bonds (distance) P-C4' energy: -134.882 flat angles C4'-P-C4' energy: -169.243 flat angles P-C4'-P energy: -104.949 tors. eta vs tors. theta energy: -198.952 Dist. restrs. and SS energy: -186.445 (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: 98 Temperature: 1.000000 Total energy: -2227.625072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.625072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.452162 (E_RNA) where: Base-Base interactions energy: -1351.546 where: short stacking energy: -633.073 Base-Backbone interact. energy: 1.185 local terms energy: -698.091342 where: bonds (distance) C4'-P energy: -146.892 bonds (distance) P-C4' energy: -132.044 flat angles C4'-P-C4' energy: -151.876 flat angles P-C4'-P energy: -86.772 tors. eta vs tors. theta energy: -180.507 Dist. restrs. and SS energy: -179.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -2084.212528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.212528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.005250 (E_RNA) where: Base-Base interactions energy: -1220.624 where: short stacking energy: -560.561 Base-Backbone interact. energy: -1.716 local terms energy: -678.664717 where: bonds (distance) C4'-P energy: -124.997 bonds (distance) P-C4' energy: -133.725 flat angles C4'-P-C4' energy: -158.801 flat angles P-C4'-P energy: -108.622 tors. eta vs tors. theta energy: -152.520 Dist. restrs. and SS energy: -183.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1928.660647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.660647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.163413 (E_RNA) where: Base-Base interactions energy: -1143.799 where: short stacking energy: -504.679 Base-Backbone interact. energy: 0.315 local terms energy: -628.679609 where: bonds (distance) C4'-P energy: -144.726 bonds (distance) P-C4' energy: -134.932 flat angles C4'-P-C4' energy: -150.179 flat angles P-C4'-P energy: -81.619 tors. eta vs tors. theta energy: -117.224 Dist. restrs. and SS energy: -156.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1747.557637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.557637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.539984 (E_RNA) where: Base-Base interactions energy: -989.129 where: short stacking energy: -474.662 Base-Backbone interact. energy: 2.665 local terms energy: -601.075945 where: bonds (distance) C4'-P energy: -132.005 bonds (distance) P-C4' energy: -128.906 flat angles C4'-P-C4' energy: -123.100 flat angles P-C4'-P energy: -97.266 tors. eta vs tors. theta energy: -119.800 Dist. restrs. and SS energy: -160.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1573.518435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.518435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.083690 (E_RNA) where: Base-Base interactions energy: -834.065 where: short stacking energy: -386.931 Base-Backbone interact. energy: 2.330 local terms energy: -549.349099 where: bonds (distance) C4'-P energy: -122.716 bonds (distance) P-C4' energy: -119.444 flat angles C4'-P-C4' energy: -141.811 flat angles P-C4'-P energy: -85.288 tors. eta vs tors. theta energy: -80.091 Dist. restrs. and SS energy: -192.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1554.726215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.726215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.830915 (E_RNA) where: Base-Base interactions energy: -876.194 where: short stacking energy: -389.911 Base-Backbone interact. energy: 5.299 local terms energy: -512.936039 where: bonds (distance) C4'-P energy: -104.254 bonds (distance) P-C4' energy: -127.412 flat angles C4'-P-C4' energy: -122.106 flat angles P-C4'-P energy: -84.669 tors. eta vs tors. theta energy: -74.495 Dist. restrs. and SS energy: -170.895 (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: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1262.082492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.082492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.874332 (E_RNA) where: Base-Base interactions energy: -641.882 where: short stacking energy: -310.666 Base-Backbone interact. energy: -3.871 local terms energy: -439.120927 where: bonds (distance) C4'-P energy: -111.421 bonds (distance) P-C4' energy: -103.618 flat angles C4'-P-C4' energy: -113.886 flat angles P-C4'-P energy: -75.121 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: -177.208 (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: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1162.585898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.585898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.033048 (E_RNA) where: Base-Base interactions energy: -571.170 where: short stacking energy: -266.284 Base-Backbone interact. energy: -1.632 local terms energy: -428.230870 where: bonds (distance) C4'-P energy: -88.577 bonds (distance) P-C4' energy: -126.690 flat angles C4'-P-C4' energy: -118.626 flat angles P-C4'-P energy: -77.282 tors. eta vs tors. theta energy: -17.057 Dist. restrs. and SS energy: -161.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -2474.898120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.898120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.694363 (E_RNA) where: Base-Base interactions energy: -1498.203 where: short stacking energy: -722.480 Base-Backbone interact. energy: -3.131 local terms energy: -790.360244 where: bonds (distance) C4'-P energy: -152.163 bonds (distance) P-C4' energy: -140.910 flat angles C4'-P-C4' energy: -171.312 flat angles P-C4'-P energy: -106.336 tors. eta vs tors. theta energy: -219.639 Dist. restrs. and SS energy: -183.204 (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: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -2353.987396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.987396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.411355 (E_RNA) where: Base-Base interactions energy: -1424.479 where: short stacking energy: -691.086 Base-Backbone interact. energy: 0.296 local terms energy: -748.228374 where: bonds (distance) C4'-P energy: -136.974 bonds (distance) P-C4' energy: -146.214 flat angles C4'-P-C4' energy: -153.860 flat angles P-C4'-P energy: -110.977 tors. eta vs tors. theta energy: -200.204 Dist. restrs. and SS energy: -181.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -2255.519797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.519797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.862116 (E_RNA) where: Base-Base interactions energy: -1318.269 where: short stacking energy: -644.251 Base-Backbone interact. energy: -4.080 local terms energy: -745.513108 where: bonds (distance) C4'-P energy: -140.324 bonds (distance) P-C4' energy: -144.738 flat angles C4'-P-C4' energy: -160.542 flat angles P-C4'-P energy: -99.755 tors. eta vs tors. theta energy: -200.154 Dist. restrs. and SS energy: -187.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -2086.653860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.653860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.596932 (E_RNA) where: Base-Base interactions energy: -1225.345 where: short stacking energy: -553.942 Base-Backbone interact. energy: -1.855 local terms energy: -676.396761 where: bonds (distance) C4'-P energy: -129.579 bonds (distance) P-C4' energy: -144.573 flat angles C4'-P-C4' energy: -150.446 flat angles P-C4'-P energy: -101.806 tors. eta vs tors. theta energy: -149.992 Dist. restrs. and SS energy: -183.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1926.221887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.221887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.516576 (E_RNA) where: Base-Base interactions energy: -1132.490 where: short stacking energy: -508.127 Base-Backbone interact. energy: 0.208 local terms energy: -638.235355 where: bonds (distance) C4'-P energy: -138.185 bonds (distance) P-C4' energy: -130.138 flat angles C4'-P-C4' energy: -134.909 flat angles P-C4'-P energy: -92.998 tors. eta vs tors. theta energy: -142.006 Dist. restrs. and SS energy: -155.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1727.762026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.762026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.631107 (E_RNA) where: Base-Base interactions energy: -996.757 where: short stacking energy: -456.712 Base-Backbone interact. energy: -3.294 local terms energy: -560.580334 where: bonds (distance) C4'-P energy: -106.376 bonds (distance) P-C4' energy: -118.437 flat angles C4'-P-C4' energy: -126.420 flat angles P-C4'-P energy: -89.145 tors. eta vs tors. theta energy: -120.202 Dist. restrs. and SS energy: -167.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1547.038011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.038011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.669692 (E_RNA) where: Base-Base interactions energy: -834.428 where: short stacking energy: -406.448 Base-Backbone interact. energy: -3.273 local terms energy: -538.967905 where: bonds (distance) C4'-P energy: -123.082 bonds (distance) P-C4' energy: -110.642 flat angles C4'-P-C4' energy: -144.154 flat angles P-C4'-P energy: -74.249 tors. eta vs tors. theta energy: -86.841 Dist. restrs. and SS energy: -170.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1539.880017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.880017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.785687 (E_RNA) where: Base-Base interactions energy: -854.881 where: short stacking energy: -368.105 Base-Backbone interact. energy: 1.731 local terms energy: -510.635542 where: bonds (distance) C4'-P energy: -108.290 bonds (distance) P-C4' energy: -124.342 flat angles C4'-P-C4' energy: -123.344 flat angles P-C4'-P energy: -75.909 tors. eta vs tors. theta energy: -78.750 Dist. restrs. and SS energy: -176.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1306.368879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.368879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.886129 (E_RNA) where: Base-Base interactions energy: -655.229 where: short stacking energy: -304.501 Base-Backbone interact. energy: -0.444 local terms energy: -472.213422 where: bonds (distance) C4'-P energy: -117.541 bonds (distance) P-C4' energy: -136.731 flat angles C4'-P-C4' energy: -86.921 flat angles P-C4'-P energy: -89.299 tors. eta vs tors. theta energy: -41.721 Dist. restrs. and SS energy: -178.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1174.041643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.041643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.297017 (E_RNA) where: Base-Base interactions energy: -554.346 where: short stacking energy: -272.557 Base-Backbone interact. energy: 0.432 local terms energy: -426.382576 where: bonds (distance) C4'-P energy: -126.050 bonds (distance) P-C4' energy: -113.076 flat angles C4'-P-C4' energy: -107.524 flat angles P-C4'-P energy: -60.998 tors. eta vs tors. theta energy: -18.734 Dist. restrs. and SS energy: -193.745 (S_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: 100 Temperature: 0.900000 Total energy: -2467.689520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.689520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.315504 (E_RNA) where: Base-Base interactions energy: -1479.662 where: short stacking energy: -689.972 Base-Backbone interact. energy: -4.163 local terms energy: -801.490612 where: bonds (distance) C4'-P energy: -149.981 bonds (distance) P-C4' energy: -141.073 flat angles C4'-P-C4' energy: -178.438 flat angles P-C4'-P energy: -123.858 tors. eta vs tors. theta energy: -208.141 Dist. restrs. and SS energy: -182.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -2349.569471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.569471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.704052 (E_RNA) where: Base-Base interactions energy: -1401.179 where: short stacking energy: -651.792 Base-Backbone interact. energy: -2.886 local terms energy: -757.638980 where: bonds (distance) C4'-P energy: -141.760 bonds (distance) P-C4' energy: -141.310 flat angles C4'-P-C4' energy: -166.831 flat angles P-C4'-P energy: -105.072 tors. eta vs tors. theta energy: -202.666 Dist. restrs. and SS energy: -187.865 (S_DIST_RNA) chem. 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: -2208.904876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.904876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.349080 (E_RNA) where: Base-Base interactions energy: -1323.053 where: short stacking energy: -617.754 Base-Backbone interact. energy: -2.059 local terms energy: -705.237118 where: bonds (distance) C4'-P energy: -146.504 bonds (distance) P-C4' energy: -129.319 flat angles C4'-P-C4' energy: -145.764 flat angles P-C4'-P energy: -97.162 tors. eta vs tors. theta energy: -186.489 Dist. restrs. and SS energy: -178.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -2093.411761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.411761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.639268 (E_RNA) where: Base-Base interactions energy: -1255.905 where: short stacking energy: -549.778 Base-Backbone interact. energy: 2.692 local terms energy: -667.426271 where: bonds (distance) C4'-P energy: -133.714 bonds (distance) P-C4' energy: -140.781 flat angles C4'-P-C4' energy: -139.003 flat angles P-C4'-P energy: -95.726 tors. eta vs tors. theta energy: -158.203 Dist. restrs. and SS energy: -172.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1958.061751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.061751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.091142 (E_RNA) where: Base-Base interactions energy: -1155.410 where: short stacking energy: -540.115 Base-Backbone interact. energy: 0.556 local terms energy: -637.236413 where: bonds (distance) C4'-P energy: -131.309 bonds (distance) P-C4' energy: -135.059 flat angles C4'-P-C4' energy: -135.112 flat angles P-C4'-P energy: -96.208 tors. eta vs tors. theta energy: -139.550 Dist. restrs. and SS energy: -165.971 (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: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1745.508045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.508045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.233675 (E_RNA) where: Base-Base interactions energy: -989.854 where: short stacking energy: -460.864 Base-Backbone interact. energy: 3.587 local terms energy: -595.966122 where: bonds (distance) C4'-P energy: -115.481 bonds (distance) P-C4' energy: -130.582 flat angles C4'-P-C4' energy: -143.314 flat angles P-C4'-P energy: -87.112 tors. eta vs tors. theta energy: -119.478 Dist. restrs. and SS energy: -163.274 (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: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1524.650396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.650396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.975616 (E_RNA) where: Base-Base interactions energy: -811.315 where: short stacking energy: -374.055 Base-Backbone interact. energy: 2.548 local terms energy: -545.208775 where: bonds (distance) C4'-P energy: -115.561 bonds (distance) P-C4' energy: -129.637 flat angles C4'-P-C4' energy: -150.847 flat angles P-C4'-P energy: -81.402 tors. eta vs tors. theta energy: -67.762 Dist. restrs. and SS energy: -170.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1480.605722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.605722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.558750 (E_RNA) where: Base-Base interactions energy: -796.870 where: short stacking energy: -377.738 Base-Backbone interact. energy: -2.319 local terms energy: -508.370497 where: bonds (distance) C4'-P energy: -112.582 bonds (distance) P-C4' energy: -123.840 flat angles C4'-P-C4' energy: -127.045 flat angles P-C4'-P energy: -66.611 tors. eta vs tors. theta energy: -78.293 Dist. restrs. and SS energy: -173.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1239.971415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.971415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.732692 (E_RNA) where: Base-Base interactions energy: -617.941 where: short stacking energy: -302.048 Base-Backbone interact. energy: 0.277 local terms energy: -448.068295 where: bonds (distance) C4'-P energy: -123.967 bonds (distance) P-C4' energy: -125.383 flat angles C4'-P-C4' energy: -95.800 flat angles P-C4'-P energy: -78.427 tors. eta vs tors. theta energy: -24.491 Dist. restrs. and SS energy: -174.239 (S_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: 100 Temperature: 1.350000 Total energy: -1210.239651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.239651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.267143 (E_RNA) where: Base-Base interactions energy: -622.058 where: short stacking energy: -280.258 Base-Backbone interact. energy: -2.776 local terms energy: -409.432925 where: bonds (distance) C4'-P energy: -123.131 bonds (distance) P-C4' energy: -113.713 flat angles C4'-P-C4' energy: -93.522 flat angles P-C4'-P energy: -53.082 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: -175.973 (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: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -2507.447380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.447380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.783848 (E_RNA) where: Base-Base interactions energy: -1534.510 where: short stacking energy: -739.999 Base-Backbone interact. energy: -0.265 local terms energy: -784.009352 where: bonds (distance) C4'-P energy: -151.136 bonds (distance) P-C4' energy: -127.672 flat angles C4'-P-C4' energy: -170.260 flat angles P-C4'-P energy: -111.586 tors. eta vs tors. theta energy: -223.357 Dist. restrs. and SS energy: -188.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -2349.415680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.415680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.392813 (E_RNA) where: Base-Base interactions energy: -1397.976 where: short stacking energy: -655.527 Base-Backbone interact. energy: -2.516 local terms energy: -759.900698 where: bonds (distance) C4'-P energy: -141.188 bonds (distance) P-C4' energy: -147.009 flat angles C4'-P-C4' energy: -164.468 flat angles P-C4'-P energy: -97.666 tors. eta vs tors. theta energy: -209.570 Dist. restrs. and SS energy: -189.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -2220.277980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.277980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.738371 (E_RNA) where: Base-Base interactions energy: -1338.713 where: short stacking energy: -605.308 Base-Backbone interact. energy: -1.895 local terms energy: -700.130491 where: bonds (distance) C4'-P energy: -145.717 bonds (distance) P-C4' energy: -128.283 flat angles C4'-P-C4' energy: -149.144 flat angles P-C4'-P energy: -93.322 tors. eta vs tors. theta energy: -183.664 Dist. restrs. and SS energy: -179.540 (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: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -2038.661779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.661779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.138144 (E_RNA) where: Base-Base interactions energy: -1223.674 where: short stacking energy: -554.045 Base-Backbone interact. energy: -2.396 local terms energy: -655.068332 where: bonds (distance) C4'-P energy: -132.000 bonds (distance) P-C4' energy: -132.673 flat angles C4'-P-C4' energy: -143.484 flat angles P-C4'-P energy: -86.537 tors. eta vs tors. theta energy: -160.374 Dist. restrs. and SS energy: -157.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1962.049507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.049507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.959666 (E_RNA) where: Base-Base interactions energy: -1152.719 where: short stacking energy: -524.069 Base-Backbone interact. energy: -3.081 local terms energy: -625.159862 where: bonds (distance) C4'-P energy: -126.249 bonds (distance) P-C4' energy: -137.668 flat angles C4'-P-C4' energy: -143.973 flat angles P-C4'-P energy: -84.031 tors. eta vs tors. theta energy: -133.238 Dist. restrs. and SS energy: -181.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1763.276328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.276328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.798629 (E_RNA) where: Base-Base interactions energy: -1012.339 where: short stacking energy: -500.229 Base-Backbone interact. energy: -0.771 local terms energy: -582.688473 where: bonds (distance) C4'-P energy: -130.605 bonds (distance) P-C4' energy: -119.189 flat angles C4'-P-C4' energy: -131.655 flat angles P-C4'-P energy: -72.524 tors. eta vs tors. theta energy: -128.716 Dist. restrs. and SS energy: -167.478 (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: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1568.425765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.425765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.566012 (E_RNA) where: Base-Base interactions energy: -870.948 where: short stacking energy: -408.406 Base-Backbone interact. energy: -2.390 local terms energy: -509.227272 where: bonds (distance) C4'-P energy: -107.021 bonds (distance) P-C4' energy: -126.422 flat angles C4'-P-C4' energy: -123.676 flat angles P-C4'-P energy: -80.585 tors. eta vs tors. theta energy: -71.524 Dist. restrs. and SS energy: -185.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1505.023284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.023284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.739178 (E_RNA) where: Base-Base interactions energy: -807.519 where: short stacking energy: -366.576 Base-Backbone interact. energy: 1.145 local terms energy: -524.365075 where: bonds (distance) C4'-P energy: -109.978 bonds (distance) P-C4' energy: -112.538 flat angles C4'-P-C4' energy: -129.799 flat angles P-C4'-P energy: -90.656 tors. eta vs tors. theta energy: -81.394 Dist. restrs. and SS energy: -174.284 (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: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1228.522228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.522228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.707043 (E_RNA) where: Base-Base interactions energy: -604.590 where: short stacking energy: -275.011 Base-Backbone interact. energy: -2.925 local terms energy: -446.191843 where: bonds (distance) C4'-P energy: -118.237 bonds (distance) P-C4' energy: -125.850 flat angles C4'-P-C4' energy: -119.442 flat angles P-C4'-P energy: -56.915 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: -174.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1164.245759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.245759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.164040 (E_RNA) where: Base-Base interactions energy: -593.878 where: short stacking energy: -271.406 Base-Backbone interact. energy: -2.308 local terms energy: -395.978294 where: bonds (distance) C4'-P energy: -89.098 bonds (distance) P-C4' energy: -110.689 flat angles C4'-P-C4' energy: -81.759 flat angles P-C4'-P energy: -80.006 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: -172.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -2490.288002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.288002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.873906 (E_RNA) where: Base-Base interactions energy: -1527.389 where: short stacking energy: -707.795 Base-Backbone interact. energy: -3.547 local terms energy: -771.937710 where: bonds (distance) C4'-P energy: -144.842 bonds (distance) P-C4' energy: -133.849 flat angles C4'-P-C4' energy: -168.688 flat angles P-C4'-P energy: -106.117 tors. eta vs tors. theta energy: -218.441 Dist. restrs. and SS energy: -187.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -2308.771060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.771060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.131079 (E_RNA) where: Base-Base interactions energy: -1388.447 where: short stacking energy: -651.694 Base-Backbone interact. energy: -1.527 local terms energy: -732.156940 where: bonds (distance) C4'-P energy: -140.656 bonds (distance) P-C4' energy: -140.495 flat angles C4'-P-C4' energy: -160.467 flat angles P-C4'-P energy: -98.399 tors. eta vs tors. theta energy: -192.141 Dist. restrs. and SS energy: -186.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -2228.689706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.689706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.597410 (E_RNA) where: Base-Base interactions energy: -1337.894 where: short stacking energy: -633.956 Base-Backbone interact. energy: -2.636 local terms energy: -705.066923 where: bonds (distance) C4'-P energy: -138.502 bonds (distance) P-C4' energy: -145.777 flat angles C4'-P-C4' energy: -140.734 flat angles P-C4'-P energy: -93.120 tors. eta vs tors. theta energy: -186.933 Dist. restrs. and SS energy: -183.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -2074.964418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.964418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.359828 (E_RNA) where: Base-Base interactions energy: -1215.676 where: short stacking energy: -584.539 Base-Backbone interact. energy: -5.802 local terms energy: -682.881665 where: bonds (distance) C4'-P energy: -128.596 bonds (distance) P-C4' energy: -125.625 flat angles C4'-P-C4' energy: -149.577 flat angles P-C4'-P energy: -109.458 tors. eta vs tors. theta energy: -169.627 Dist. restrs. and SS energy: -170.605 (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: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -2029.530308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.530308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.051324 (E_RNA) where: Base-Base interactions energy: -1206.900 where: short stacking energy: -535.753 Base-Backbone interact. energy: 2.068 local terms energy: -644.219464 where: bonds (distance) C4'-P energy: -116.674 bonds (distance) P-C4' energy: -145.486 flat angles C4'-P-C4' energy: -141.162 flat angles P-C4'-P energy: -91.784 tors. eta vs tors. theta energy: -149.113 Dist. restrs. and SS energy: -180.479 (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: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1746.193668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.193668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.876280 (E_RNA) where: Base-Base interactions energy: -988.188 where: short stacking energy: -446.920 Base-Backbone interact. energy: -3.711 local terms energy: -590.977315 where: bonds (distance) C4'-P energy: -122.521 bonds (distance) P-C4' energy: -132.287 flat angles C4'-P-C4' energy: -133.933 flat angles P-C4'-P energy: -89.653 tors. eta vs tors. theta energy: -112.583 Dist. restrs. and SS energy: -163.317 (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: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1479.488342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.488342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.743919 (E_RNA) where: Base-Base interactions energy: -786.787 where: short stacking energy: -355.803 Base-Backbone interact. energy: -0.319 local terms energy: -511.638413 where: bonds (distance) C4'-P energy: -124.075 bonds (distance) P-C4' energy: -120.269 flat angles C4'-P-C4' energy: -135.124 flat angles P-C4'-P energy: -74.289 tors. eta vs tors. theta energy: -57.881 Dist. restrs. and SS energy: -180.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1487.193376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.193376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.008782 (E_RNA) where: Base-Base interactions energy: -768.087 where: short stacking energy: -348.132 Base-Backbone interact. energy: -3.108 local terms energy: -532.813349 where: bonds (distance) C4'-P energy: -124.649 bonds (distance) P-C4' energy: -141.093 flat angles C4'-P-C4' energy: -131.043 flat angles P-C4'-P energy: -79.452 tors. eta vs tors. theta energy: -56.576 Dist. restrs. and SS energy: -183.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1191.117935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.117935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.156868 (E_RNA) where: Base-Base interactions energy: -579.606 where: short stacking energy: -273.058 Base-Backbone interact. energy: -3.870 local terms energy: -429.681600 where: bonds (distance) C4'-P energy: -106.387 bonds (distance) P-C4' energy: -127.466 flat angles C4'-P-C4' energy: -118.537 flat angles P-C4'-P energy: -70.207 tors. eta vs tors. theta energy: -7.084 Dist. restrs. and SS energy: -177.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1196.861611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.861611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.347573 (E_RNA) where: Base-Base interactions energy: -619.511 where: short stacking energy: -289.989 Base-Backbone interact. energy: 3.701 local terms energy: -412.538284 where: bonds (distance) C4'-P energy: -107.579 bonds (distance) P-C4' energy: -126.300 flat angles C4'-P-C4' energy: -113.439 flat angles P-C4'-P energy: -56.991 tors. eta vs tors. theta energy: -8.229 Dist. restrs. and SS energy: -168.514 (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: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -2485.886658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.886658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.499349 (E_RNA) where: Base-Base interactions energy: -1531.260 where: short stacking energy: -705.620 Base-Backbone interact. energy: -2.424 local terms energy: -766.816133 where: bonds (distance) C4'-P energy: -141.617 bonds (distance) P-C4' energy: -138.600 flat angles C4'-P-C4' energy: -162.078 flat angles P-C4'-P energy: -110.309 tors. eta vs tors. theta energy: -214.213 Dist. restrs. and SS energy: -185.387 (S_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: -2312.717416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.717416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.724093 (E_RNA) where: Base-Base interactions energy: -1386.549 where: short stacking energy: -636.964 Base-Backbone interact. energy: 0.772 local terms energy: -741.947562 where: bonds (distance) C4'-P energy: -138.958 bonds (distance) P-C4' energy: -145.267 flat angles C4'-P-C4' energy: -152.218 flat angles P-C4'-P energy: -107.497 tors. eta vs tors. theta energy: -198.008 Dist. restrs. and SS energy: -184.993 (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: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -2215.594119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.594119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.070884 (E_RNA) where: Base-Base interactions energy: -1300.455 where: short stacking energy: -618.908 Base-Backbone interact. energy: -3.283 local terms energy: -733.332565 where: bonds (distance) C4'-P energy: -148.004 bonds (distance) P-C4' energy: -150.929 flat angles C4'-P-C4' energy: -154.461 flat angles P-C4'-P energy: -98.196 tors. eta vs tors. theta energy: -181.743 Dist. restrs. and SS energy: -178.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -2049.148450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.148450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.188879 (E_RNA) where: Base-Base interactions energy: -1204.721 where: short stacking energy: -564.932 Base-Backbone interact. energy: -1.327 local terms energy: -673.140864 where: bonds (distance) C4'-P energy: -126.640 bonds (distance) P-C4' energy: -148.733 flat angles C4'-P-C4' energy: -151.543 flat angles P-C4'-P energy: -92.256 tors. eta vs tors. theta energy: -153.969 Dist. restrs. and SS energy: -169.960 (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: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1998.694229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.694229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.869209 (E_RNA) where: Base-Base interactions energy: -1200.705 where: short stacking energy: -519.081 Base-Backbone interact. energy: 0.986 local terms energy: -624.150281 where: bonds (distance) C4'-P energy: -131.265 bonds (distance) P-C4' energy: -134.600 flat angles C4'-P-C4' energy: -139.070 flat angles P-C4'-P energy: -84.225 tors. eta vs tors. theta energy: -134.991 Dist. restrs. and SS energy: -174.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1801.447756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.447756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.034596 (E_RNA) where: Base-Base interactions energy: -1030.507 where: short stacking energy: -506.642 Base-Backbone interact. energy: 0.404 local terms energy: -604.931663 where: bonds (distance) C4'-P energy: -124.921 bonds (distance) P-C4' energy: -132.604 flat angles C4'-P-C4' energy: -141.938 flat angles P-C4'-P energy: -70.814 tors. eta vs tors. theta energy: -134.655 Dist. restrs. and SS energy: -166.413 (S_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: 103 Temperature: 1.200000 Total energy: -1502.746387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.746387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.315439 (E_RNA) where: Base-Base interactions energy: -814.831 where: short stacking energy: -367.181 Base-Backbone interact. energy: -0.287 local terms energy: -514.198198 where: bonds (distance) C4'-P energy: -116.946 bonds (distance) P-C4' energy: -134.417 flat angles C4'-P-C4' energy: -127.785 flat angles P-C4'-P energy: -71.605 tors. eta vs tors. theta energy: -63.445 Dist. restrs. and SS energy: -173.431 (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: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1484.006896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.006896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.831342 (E_RNA) where: Base-Base interactions energy: -807.864 where: short stacking energy: -347.953 Base-Backbone interact. energy: 2.530 local terms energy: -505.497319 where: bonds (distance) C4'-P energy: -120.361 bonds (distance) P-C4' energy: -132.461 flat angles C4'-P-C4' energy: -112.750 flat angles P-C4'-P energy: -90.032 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: -173.176 (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: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1225.826942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.826942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.408851 (E_RNA) where: Base-Base interactions energy: -576.425 where: short stacking energy: -266.477 Base-Backbone interact. energy: -1.389 local terms energy: -460.594955 where: bonds (distance) C4'-P energy: -112.044 bonds (distance) P-C4' energy: -127.769 flat angles C4'-P-C4' energy: -114.890 flat angles P-C4'-P energy: -70.879 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: -187.418 (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: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1176.698797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.698797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.848078 (E_RNA) where: Base-Base interactions energy: -587.897 where: short stacking energy: -260.386 Base-Backbone interact. energy: -3.846 local terms energy: -404.105384 where: bonds (distance) C4'-P energy: -115.757 bonds (distance) P-C4' energy: -95.175 flat angles C4'-P-C4' energy: -107.786 flat angles P-C4'-P energy: -55.781 tors. eta vs tors. theta energy: -29.606 Dist. restrs. and SS energy: -180.851 (S_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: 104 Temperature: 0.900000 Total energy: -2493.572442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.572442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.269563 (E_RNA) where: Base-Base interactions energy: -1489.757 where: short stacking energy: -721.458 Base-Backbone interact. energy: -4.332 local terms energy: -812.181309 where: bonds (distance) C4'-P energy: -151.666 bonds (distance) P-C4' energy: -141.825 flat angles C4'-P-C4' energy: -178.093 flat angles P-C4'-P energy: -108.652 tors. eta vs tors. theta energy: -231.945 Dist. restrs. and SS energy: -187.303 (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: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -2320.553349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.553349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.005479 (E_RNA) where: Base-Base interactions energy: -1382.236 where: short stacking energy: -671.451 Base-Backbone interact. energy: 2.909 local terms energy: -765.678291 where: bonds (distance) C4'-P energy: -140.603 bonds (distance) P-C4' energy: -132.487 flat angles C4'-P-C4' energy: -167.381 flat angles P-C4'-P energy: -114.671 tors. eta vs tors. theta energy: -210.536 Dist. restrs. and SS energy: -175.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -2192.362277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.362277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.132870 (E_RNA) where: Base-Base interactions energy: -1295.758 where: short stacking energy: -604.339 Base-Backbone interact. energy: -1.642 local terms energy: -704.733254 where: bonds (distance) C4'-P energy: -130.655 bonds (distance) P-C4' energy: -139.523 flat angles C4'-P-C4' energy: -150.982 flat angles P-C4'-P energy: -105.590 tors. eta vs tors. theta energy: -177.983 Dist. restrs. and SS energy: -190.229 (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: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -2103.343301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.343301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.899811 (E_RNA) where: Base-Base interactions energy: -1231.948 where: short stacking energy: -582.088 Base-Backbone interact. energy: -0.116 local terms energy: -709.835282 where: bonds (distance) C4'-P energy: -132.644 bonds (distance) P-C4' energy: -146.511 flat angles C4'-P-C4' energy: -152.667 flat angles P-C4'-P energy: -104.356 tors. eta vs tors. theta energy: -173.658 Dist. restrs. and SS energy: -161.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -2004.736593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.736593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.941630 (E_RNA) where: Base-Base interactions energy: -1185.335 where: short stacking energy: -533.470 Base-Backbone interact. energy: -0.532 local terms energy: -642.074534 where: bonds (distance) C4'-P energy: -129.180 bonds (distance) P-C4' energy: -122.522 flat angles C4'-P-C4' energy: -154.032 flat angles P-C4'-P energy: -100.185 tors. eta vs tors. theta energy: -136.156 Dist. restrs. and SS energy: -176.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1798.655440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.655440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.703976 (E_RNA) where: Base-Base interactions energy: -1072.381 where: short stacking energy: -501.748 Base-Backbone interact. energy: -0.753 local terms energy: -568.569744 where: bonds (distance) C4'-P energy: -109.245 bonds (distance) P-C4' energy: -133.793 flat angles C4'-P-C4' energy: -121.763 flat angles P-C4'-P energy: -80.899 tors. eta vs tors. theta energy: -122.869 Dist. restrs. and SS energy: -156.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1502.392155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.392155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.348066 (E_RNA) where: Base-Base interactions energy: -785.622 where: short stacking energy: -356.782 Base-Backbone interact. energy: -3.980 local terms energy: -524.746705 where: bonds (distance) C4'-P energy: -118.902 bonds (distance) P-C4' energy: -136.776 flat angles C4'-P-C4' energy: -109.404 flat angles P-C4'-P energy: -69.138 tors. eta vs tors. theta energy: -90.528 Dist. restrs. and SS energy: -188.044 (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: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1451.598388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.598388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.906564 (E_RNA) where: Base-Base interactions energy: -786.045 where: short stacking energy: -354.756 Base-Backbone interact. energy: -2.662 local terms energy: -487.199108 where: bonds (distance) C4'-P energy: -108.156 bonds (distance) P-C4' energy: -119.936 flat angles C4'-P-C4' energy: -141.308 flat angles P-C4'-P energy: -54.675 tors. eta vs tors. theta energy: -63.125 Dist. restrs. and SS energy: -175.692 (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: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1201.285753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.285753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.589590 (E_RNA) where: Base-Base interactions energy: -599.699 where: short stacking energy: -279.133 Base-Backbone interact. energy: -2.914 local terms energy: -432.976689 where: bonds (distance) C4'-P energy: -112.695 bonds (distance) P-C4' energy: -124.434 flat angles C4'-P-C4' energy: -120.818 flat angles P-C4'-P energy: -66.642 tors. eta vs tors. theta energy: -8.389 Dist. restrs. and SS energy: -165.696 (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: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1199.392515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.392515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.782718 (E_RNA) where: Base-Base interactions energy: -605.826 where: short stacking energy: -277.029 Base-Backbone interact. energy: 2.025 local terms energy: -416.981060 where: bonds (distance) C4'-P energy: -109.666 bonds (distance) P-C4' energy: -97.935 flat angles C4'-P-C4' energy: -118.021 flat angles P-C4'-P energy: -68.841 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: -178.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -2465.505741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.505741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.434055 (E_RNA) where: Base-Base interactions energy: -1501.847 where: short stacking energy: -731.748 Base-Backbone interact. energy: -1.858 local terms energy: -775.729450 where: bonds (distance) C4'-P energy: -136.132 bonds (distance) P-C4' energy: -145.247 flat angles C4'-P-C4' energy: -164.589 flat angles P-C4'-P energy: -107.599 tors. eta vs tors. theta energy: -222.161 Dist. restrs. and SS energy: -186.072 (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: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -2288.781922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.781922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.224912 (E_RNA) where: Base-Base interactions energy: -1356.421 where: short stacking energy: -657.154 Base-Backbone interact. energy: -2.587 local terms energy: -745.217644 where: bonds (distance) C4'-P energy: -155.044 bonds (distance) P-C4' energy: -147.725 flat angles C4'-P-C4' energy: -158.505 flat angles P-C4'-P energy: -91.408 tors. eta vs tors. theta energy: -192.536 Dist. restrs. and SS energy: -184.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -2144.475019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.475019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.140425 (E_RNA) where: Base-Base interactions energy: -1253.280 where: short stacking energy: -589.798 Base-Backbone interact. energy: -2.873 local terms energy: -712.986954 where: bonds (distance) C4'-P energy: -130.702 bonds (distance) P-C4' energy: -145.891 flat angles C4'-P-C4' energy: -160.587 flat angles P-C4'-P energy: -105.143 tors. eta vs tors. theta energy: -170.665 Dist. restrs. and SS energy: -175.335 (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: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -2082.623144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.623144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.064960 (E_RNA) where: Base-Base interactions energy: -1255.490 where: short stacking energy: -574.391 Base-Backbone interact. energy: -4.475 local terms energy: -652.100308 where: bonds (distance) C4'-P energy: -143.643 bonds (distance) P-C4' energy: -127.251 flat angles C4'-P-C4' energy: -135.551 flat angles P-C4'-P energy: -81.031 tors. eta vs tors. theta energy: -164.624 Dist. restrs. and SS energy: -170.558 (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: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1950.432978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.432978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.900187 (E_RNA) where: Base-Base interactions energy: -1141.152 where: short stacking energy: -530.717 Base-Backbone interact. energy: -1.507 local terms energy: -630.240617 where: bonds (distance) C4'-P energy: -122.588 bonds (distance) P-C4' energy: -133.934 flat angles C4'-P-C4' energy: -142.822 flat angles P-C4'-P energy: -94.934 tors. eta vs tors. theta energy: -135.962 Dist. restrs. and SS energy: -177.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1721.702288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.702288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.784970 (E_RNA) where: Base-Base interactions energy: -966.162 where: short stacking energy: -442.119 Base-Backbone interact. energy: 4.642 local terms energy: -591.265353 where: bonds (distance) C4'-P energy: -120.798 bonds (distance) P-C4' energy: -134.564 flat angles C4'-P-C4' energy: -128.501 flat angles P-C4'-P energy: -92.741 tors. eta vs tors. theta energy: -114.661 Dist. restrs. and SS energy: -168.917 (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: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1489.736555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.736555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.626056 (E_RNA) where: Base-Base interactions energy: -780.596 where: short stacking energy: -392.152 Base-Backbone interact. energy: -1.148 local terms energy: -530.881906 where: bonds (distance) C4'-P energy: -130.103 bonds (distance) P-C4' energy: -121.135 flat angles C4'-P-C4' energy: -125.979 flat angles P-C4'-P energy: -68.838 tors. eta vs tors. theta energy: -84.827 Dist. restrs. and SS energy: -177.110 (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: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1529.633423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.633423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.695263 (E_RNA) where: Base-Base interactions energy: -803.819 where: short stacking energy: -390.809 Base-Backbone interact. energy: -3.780 local terms energy: -545.096583 where: bonds (distance) C4'-P energy: -138.804 bonds (distance) P-C4' energy: -126.639 flat angles C4'-P-C4' energy: -110.196 flat angles P-C4'-P energy: -83.218 tors. eta vs tors. theta energy: -86.239 Dist. restrs. and SS energy: -176.938 (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: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1244.838974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.838974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.402537 (E_RNA) where: Base-Base interactions energy: -605.399 where: short stacking energy: -271.555 Base-Backbone interact. energy: 0.006 local terms energy: -456.009177 where: bonds (distance) C4'-P energy: -128.961 bonds (distance) P-C4' energy: -119.872 flat angles C4'-P-C4' energy: -109.735 flat angles P-C4'-P energy: -80.346 tors. eta vs tors. theta energy: -17.095 Dist. restrs. and SS energy: -183.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1194.453102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.453102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.622600 (E_RNA) where: Base-Base interactions energy: -596.316 where: short stacking energy: -275.911 Base-Backbone interact. energy: 2.938 local terms energy: -418.244812 where: bonds (distance) C4'-P energy: -120.763 bonds (distance) P-C4' energy: -130.967 flat angles C4'-P-C4' energy: -88.362 flat angles P-C4'-P energy: -60.781 tors. eta vs tors. theta energy: -17.372 Dist. restrs. and SS energy: -182.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -2461.949017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.949017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.561416 (E_RNA) where: Base-Base interactions energy: -1487.108 where: short stacking energy: -710.987 Base-Backbone interact. energy: -3.592 local terms energy: -783.860856 where: bonds (distance) C4'-P energy: -155.812 bonds (distance) P-C4' energy: -146.885 flat angles C4'-P-C4' energy: -167.757 flat angles P-C4'-P energy: -106.017 tors. eta vs tors. theta energy: -207.390 Dist. restrs. and SS energy: -187.388 (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: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -2311.111909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.111909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.264571 (E_RNA) where: Base-Base interactions energy: -1370.523 where: short stacking energy: -674.045 Base-Backbone interact. energy: -5.154 local terms energy: -748.586881 where: bonds (distance) C4'-P energy: -130.053 bonds (distance) P-C4' energy: -150.685 flat angles C4'-P-C4' energy: -152.645 flat angles P-C4'-P energy: -108.969 tors. eta vs tors. theta energy: -206.234 Dist. restrs. and SS energy: -186.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -2185.288610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.288610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.131037 (E_RNA) where: Base-Base interactions energy: -1293.179 where: short stacking energy: -630.181 Base-Backbone interact. energy: -6.848 local terms energy: -707.103902 where: bonds (distance) C4'-P energy: -126.630 bonds (distance) P-C4' energy: -147.027 flat angles C4'-P-C4' energy: -155.792 flat angles P-C4'-P energy: -93.964 tors. eta vs tors. theta energy: -183.692 Dist. restrs. and SS energy: -178.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -2066.976646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.976646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.821631 (E_RNA) where: Base-Base interactions energy: -1282.122 where: short stacking energy: -590.963 Base-Backbone interact. energy: 1.383 local terms energy: -620.083162 where: bonds (distance) C4'-P energy: -125.504 bonds (distance) P-C4' energy: -97.322 flat angles C4'-P-C4' energy: -152.391 flat angles P-C4'-P energy: -85.039 tors. eta vs tors. theta energy: -159.827 Dist. restrs. and SS energy: -166.155 (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: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1924.047046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.047046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.389764 (E_RNA) where: Base-Base interactions energy: -1126.925 where: short stacking energy: -512.535 Base-Backbone interact. energy: -3.678 local terms energy: -621.786417 where: bonds (distance) C4'-P energy: -110.413 bonds (distance) P-C4' energy: -139.638 flat angles C4'-P-C4' energy: -122.913 flat angles P-C4'-P energy: -109.009 tors. eta vs tors. theta energy: -139.813 Dist. restrs. and SS energy: -171.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1748.163104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.163104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.734450 (E_RNA) where: Base-Base interactions energy: -998.903 where: short stacking energy: -456.928 Base-Backbone interact. energy: -3.925 local terms energy: -577.906155 where: bonds (distance) C4'-P energy: -115.384 bonds (distance) P-C4' energy: -137.387 flat angles C4'-P-C4' energy: -134.340 flat angles P-C4'-P energy: -88.106 tors. eta vs tors. theta energy: -102.689 Dist. restrs. and SS energy: -167.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1561.360190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.360190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.582192 (E_RNA) where: Base-Base interactions energy: -874.937 where: short stacking energy: -392.791 Base-Backbone interact. energy: -2.362 local terms energy: -504.283361 where: bonds (distance) C4'-P energy: -115.823 bonds (distance) P-C4' energy: -119.097 flat angles C4'-P-C4' energy: -122.001 flat angles P-C4'-P energy: -72.557 tors. eta vs tors. theta energy: -74.806 Dist. restrs. and SS energy: -179.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1458.623252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.623252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.545289 (E_RNA) where: Base-Base interactions energy: -743.799 where: short stacking energy: -358.234 Base-Backbone interact. energy: 2.127 local terms energy: -538.873065 where: bonds (distance) C4'-P energy: -136.661 bonds (distance) P-C4' energy: -121.996 flat angles C4'-P-C4' energy: -122.986 flat angles P-C4'-P energy: -80.705 tors. eta vs tors. theta energy: -76.525 Dist. restrs. and SS energy: -178.078 (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: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1233.166435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.166435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.093500 (E_RNA) where: Base-Base interactions energy: -612.178 where: short stacking energy: -272.508 Base-Backbone interact. energy: -0.860 local terms energy: -438.055326 where: bonds (distance) C4'-P energy: -134.871 bonds (distance) P-C4' energy: -114.425 flat angles C4'-P-C4' energy: -110.043 flat angles P-C4'-P energy: -51.794 tors. eta vs tors. theta energy: -26.922 Dist. restrs. and SS energy: -182.073 (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: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1168.489755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.489755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.755731 (E_RNA) where: Base-Base interactions energy: -602.521 where: short stacking energy: -261.156 Base-Backbone interact. energy: 7.471 local terms energy: -396.705843 where: bonds (distance) C4'-P energy: -119.847 bonds (distance) P-C4' energy: -118.498 flat angles C4'-P-C4' energy: -99.756 flat angles P-C4'-P energy: -57.683 tors. eta vs tors. theta energy: -0.922 Dist. restrs. and SS energy: -176.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -2448.036678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.036678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.934125 (E_RNA) where: Base-Base interactions energy: -1476.913 where: short stacking energy: -688.070 Base-Backbone interact. energy: -3.954 local terms energy: -783.066647 where: bonds (distance) C4'-P energy: -157.167 bonds (distance) P-C4' energy: -148.031 flat angles C4'-P-C4' energy: -168.734 flat angles P-C4'-P energy: -104.890 tors. eta vs tors. theta energy: -204.244 Dist. restrs. and SS energy: -184.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -2310.906513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.906513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.712249 (E_RNA) where: Base-Base interactions energy: -1402.935 where: short stacking energy: -683.867 Base-Backbone interact. energy: -3.098 local terms energy: -721.678900 where: bonds (distance) C4'-P energy: -111.257 bonds (distance) P-C4' energy: -139.749 flat angles C4'-P-C4' energy: -154.727 flat angles P-C4'-P energy: -103.349 tors. eta vs tors. theta energy: -212.597 Dist. restrs. and SS energy: -183.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -2132.922756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.922756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.426592 (E_RNA) where: Base-Base interactions energy: -1264.648 where: short stacking energy: -586.729 Base-Backbone interact. energy: -3.540 local terms energy: -682.238475 where: bonds (distance) C4'-P energy: -128.266 bonds (distance) P-C4' energy: -135.714 flat angles C4'-P-C4' energy: -146.252 flat angles P-C4'-P energy: -113.143 tors. eta vs tors. theta energy: -158.864 Dist. restrs. and SS energy: -182.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -2056.565969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.565969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.656553 (E_RNA) where: Base-Base interactions energy: -1236.954 where: short stacking energy: -597.451 Base-Backbone interact. energy: -3.766 local terms energy: -648.937245 where: bonds (distance) C4'-P energy: -101.089 bonds (distance) P-C4' energy: -140.180 flat angles C4'-P-C4' energy: -144.655 flat angles P-C4'-P energy: -92.449 tors. eta vs tors. theta energy: -170.564 Dist. restrs. and SS energy: -166.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1963.894258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.894258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.871359 (E_RNA) where: Base-Base interactions energy: -1143.470 where: short stacking energy: -522.866 Base-Backbone interact. energy: -1.918 local terms energy: -637.483730 where: bonds (distance) C4'-P energy: -128.704 bonds (distance) P-C4' energy: -139.171 flat angles C4'-P-C4' energy: -150.062 flat angles P-C4'-P energy: -86.431 tors. eta vs tors. theta energy: -133.116 Dist. restrs. and SS energy: -181.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1734.053283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.053283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.572847 (E_RNA) where: Base-Base interactions energy: -969.461 where: short stacking energy: -426.863 Base-Backbone interact. energy: -1.290 local terms energy: -591.821547 where: bonds (distance) C4'-P energy: -123.096 bonds (distance) P-C4' energy: -113.219 flat angles C4'-P-C4' energy: -154.158 flat angles P-C4'-P energy: -94.111 tors. eta vs tors. theta energy: -107.238 Dist. restrs. and SS energy: -171.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1527.335850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.335850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.781812 (E_RNA) where: Base-Base interactions energy: -804.419 where: short stacking energy: -385.960 Base-Backbone interact. energy: 4.135 local terms energy: -548.498119 where: bonds (distance) C4'-P energy: -132.393 bonds (distance) P-C4' energy: -125.007 flat angles C4'-P-C4' energy: -129.843 flat angles P-C4'-P energy: -84.349 tors. eta vs tors. theta energy: -76.905 Dist. restrs. and SS energy: -178.554 (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: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1441.344493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.344493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.446143 (E_RNA) where: Base-Base interactions energy: -750.834 where: short stacking energy: -339.866 Base-Backbone interact. energy: -2.205 local terms energy: -510.407052 where: bonds (distance) C4'-P energy: -110.871 bonds (distance) P-C4' energy: -136.514 flat angles C4'-P-C4' energy: -125.803 flat angles P-C4'-P energy: -62.283 tors. eta vs tors. theta energy: -74.936 Dist. restrs. and SS energy: -177.898 (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: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1253.309474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.309474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.162682 (E_RNA) where: Base-Base interactions energy: -643.927 where: short stacking energy: -294.782 Base-Backbone interact. energy: 0.739 local terms energy: -436.975157 where: bonds (distance) C4'-P energy: -108.339 bonds (distance) P-C4' energy: -122.086 flat angles C4'-P-C4' energy: -98.533 flat angles P-C4'-P energy: -79.867 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: -173.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1130.414546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.414546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.867511 (E_RNA) where: Base-Base interactions energy: -558.016 where: short stacking energy: -258.983 Base-Backbone interact. energy: -3.248 local terms energy: -384.602982 where: bonds (distance) C4'-P energy: -98.292 bonds (distance) P-C4' energy: -109.956 flat angles C4'-P-C4' energy: -117.241 flat angles P-C4'-P energy: -62.072 tors. eta vs tors. theta energy: 2.958 Dist. restrs. and SS energy: -184.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -2411.639489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.639489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.150314 (E_RNA) where: Base-Base interactions energy: -1454.058 where: short stacking energy: -687.569 Base-Backbone interact. energy: 1.566 local terms energy: -776.658054 where: bonds (distance) C4'-P energy: -149.168 bonds (distance) P-C4' energy: -150.604 flat angles C4'-P-C4' energy: -158.993 flat angles P-C4'-P energy: -102.855 tors. eta vs tors. theta energy: -215.038 Dist. restrs. and SS energy: -182.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -2309.245152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.245152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.815884 (E_RNA) where: Base-Base interactions energy: -1367.956 where: short stacking energy: -646.497 Base-Backbone interact. energy: -1.795 local terms energy: -754.064534 where: bonds (distance) C4'-P energy: -135.531 bonds (distance) P-C4' energy: -156.584 flat angles C4'-P-C4' energy: -158.454 flat angles P-C4'-P energy: -98.525 tors. eta vs tors. theta energy: -204.970 Dist. restrs. and SS energy: -185.429 (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: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -2142.172135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.172135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.609891 (E_RNA) where: Base-Base interactions energy: -1262.797 where: short stacking energy: -586.924 Base-Backbone interact. energy: -4.152 local terms energy: -709.661284 where: bonds (distance) C4'-P energy: -133.990 bonds (distance) P-C4' energy: -145.119 flat angles C4'-P-C4' energy: -154.191 flat angles P-C4'-P energy: -104.200 tors. eta vs tors. theta energy: -172.161 Dist. restrs. and SS energy: -165.562 (S_DIST_RNA) chem. 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: -2073.529361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.529361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.713226 (E_RNA) where: Base-Base interactions energy: -1178.581 where: short stacking energy: -550.227 Base-Backbone interact. energy: -4.368 local terms energy: -704.764768 where: bonds (distance) C4'-P energy: -135.346 bonds (distance) P-C4' energy: -158.248 flat angles C4'-P-C4' energy: -144.862 flat angles P-C4'-P energy: -96.290 tors. eta vs tors. theta energy: -170.019 Dist. restrs. and SS energy: -185.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1941.571091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.571091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.534473 (E_RNA) where: Base-Base interactions energy: -1145.771 where: short stacking energy: -524.441 Base-Backbone interact. energy: -3.343 local terms energy: -624.420976 where: bonds (distance) C4'-P energy: -129.068 bonds (distance) P-C4' energy: -123.878 flat angles C4'-P-C4' energy: -151.450 flat angles P-C4'-P energy: -83.280 tors. eta vs tors. theta energy: -136.744 Dist. restrs. and SS energy: -168.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1757.235283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.235283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.360321 (E_RNA) where: Base-Base interactions energy: -998.229 where: short stacking energy: -450.993 Base-Backbone interact. energy: 1.806 local terms energy: -596.937133 where: bonds (distance) C4'-P energy: -125.311 bonds (distance) P-C4' energy: -124.880 flat angles C4'-P-C4' energy: -134.274 flat angles P-C4'-P energy: -96.764 tors. eta vs tors. theta energy: -115.709 Dist. restrs. and SS energy: -163.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1527.720992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.720992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.215578 (E_RNA) where: Base-Base interactions energy: -842.471 where: short stacking energy: -378.363 Base-Backbone interact. energy: -1.933 local terms energy: -502.811810 where: bonds (distance) C4'-P energy: -121.612 bonds (distance) P-C4' energy: -129.316 flat angles C4'-P-C4' energy: -115.055 flat angles P-C4'-P energy: -82.116 tors. eta vs tors. theta energy: -54.712 Dist. restrs. and SS energy: -180.505 (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: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1387.372959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.372959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.755205 (E_RNA) where: Base-Base interactions energy: -730.435 where: short stacking energy: -353.694 Base-Backbone interact. energy: -0.472 local terms energy: -485.848134 where: bonds (distance) C4'-P energy: -121.119 bonds (distance) P-C4' energy: -112.891 flat angles C4'-P-C4' energy: -112.268 flat angles P-C4'-P energy: -88.217 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: -170.618 (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: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1255.311466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.311466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.870937 (E_RNA) where: Base-Base interactions energy: -614.920 where: short stacking energy: -286.000 Base-Backbone interact. energy: -0.794 local terms energy: -469.157245 where: bonds (distance) C4'-P energy: -105.776 bonds (distance) P-C4' energy: -123.087 flat angles C4'-P-C4' energy: -120.055 flat angles P-C4'-P energy: -81.144 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: -170.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1164.253017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.253017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.666637 (E_RNA) where: Base-Base interactions energy: -554.565 where: short stacking energy: -258.226 Base-Backbone interact. energy: -3.892 local terms energy: -421.209894 where: bonds (distance) C4'-P energy: -116.017 bonds (distance) P-C4' energy: -135.316 flat angles C4'-P-C4' energy: -82.879 flat angles P-C4'-P energy: -72.738 tors. eta vs tors. theta energy: -14.260 Dist. restrs. and SS energy: -184.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -2416.218583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.218583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.503400 (E_RNA) where: Base-Base interactions energy: -1466.480 where: short stacking energy: -679.948 Base-Backbone interact. energy: -3.957 local terms energy: -764.066787 where: bonds (distance) C4'-P energy: -146.711 bonds (distance) P-C4' energy: -138.330 flat angles C4'-P-C4' energy: -165.575 flat angles P-C4'-P energy: -100.696 tors. eta vs tors. theta energy: -212.756 Dist. restrs. and SS energy: -181.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -2292.084355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.084355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.273554 (E_RNA) where: Base-Base interactions energy: -1343.281 where: short stacking energy: -630.884 Base-Backbone interact. energy: -2.883 local terms energy: -766.110104 where: bonds (distance) C4'-P energy: -142.943 bonds (distance) P-C4' energy: -153.395 flat angles C4'-P-C4' energy: -163.336 flat angles P-C4'-P energy: -106.381 tors. eta vs tors. theta energy: -200.055 Dist. restrs. and SS energy: -179.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -2190.600927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.600927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.704026 (E_RNA) where: Base-Base interactions energy: -1320.917 where: short stacking energy: -591.227 Base-Backbone interact. energy: 2.513 local terms energy: -698.299367 where: bonds (distance) C4'-P energy: -116.736 bonds (distance) P-C4' energy: -151.130 flat angles C4'-P-C4' energy: -150.641 flat angles P-C4'-P energy: -101.583 tors. eta vs tors. theta energy: -178.210 Dist. restrs. and SS energy: -173.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -2078.731840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.731840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.106023 (E_RNA) where: Base-Base interactions energy: -1214.690 where: short stacking energy: -550.646 Base-Backbone interact. energy: -2.542 local terms energy: -680.874355 where: bonds (distance) C4'-P energy: -140.729 bonds (distance) P-C4' energy: -124.324 flat angles C4'-P-C4' energy: -151.252 flat angles P-C4'-P energy: -95.615 tors. eta vs tors. theta energy: -168.954 Dist. restrs. and SS energy: -180.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1871.774863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.774863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.873431 (E_RNA) where: Base-Base interactions energy: -1063.518 where: short stacking energy: -500.908 Base-Backbone interact. energy: -1.902 local terms energy: -628.452660 where: bonds (distance) C4'-P energy: -133.601 bonds (distance) P-C4' energy: -145.242 flat angles C4'-P-C4' energy: -137.595 flat angles P-C4'-P energy: -91.570 tors. eta vs tors. theta energy: -120.444 Dist. restrs. and SS energy: -177.901 (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: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1871.520187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.520187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.096418 (E_RNA) where: Base-Base interactions energy: -1106.874 where: short stacking energy: -496.177 Base-Backbone interact. energy: -1.709 local terms energy: -605.513300 where: bonds (distance) C4'-P energy: -109.912 bonds (distance) P-C4' energy: -117.322 flat angles C4'-P-C4' energy: -148.872 flat angles P-C4'-P energy: -89.175 tors. eta vs tors. theta energy: -140.232 Dist. restrs. and SS energy: -157.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1508.092141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.092141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.720427 (E_RNA) where: Base-Base interactions energy: -813.711 where: short stacking energy: -378.704 Base-Backbone interact. energy: -1.414 local terms energy: -508.595335 where: bonds (distance) C4'-P energy: -114.728 bonds (distance) P-C4' energy: -116.178 flat angles C4'-P-C4' energy: -127.945 flat angles P-C4'-P energy: -74.796 tors. eta vs tors. theta energy: -74.949 Dist. restrs. and SS energy: -184.372 (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: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1395.756412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.756412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.869218 (E_RNA) where: Base-Base interactions energy: -747.944 where: short stacking energy: -344.622 Base-Backbone interact. energy: -2.931 local terms energy: -472.994940 where: bonds (distance) C4'-P energy: -103.222 bonds (distance) P-C4' energy: -121.998 flat angles C4'-P-C4' energy: -119.738 flat angles P-C4'-P energy: -72.630 tors. eta vs tors. theta energy: -55.408 Dist. restrs. and SS energy: -171.887 (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: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1260.314467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.314467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.707892 (E_RNA) where: Base-Base interactions energy: -641.056 where: short stacking energy: -280.467 Base-Backbone interact. energy: -0.765 local terms energy: -440.886469 where: bonds (distance) C4'-P energy: -112.613 bonds (distance) P-C4' energy: -109.835 flat angles C4'-P-C4' energy: -116.340 flat angles P-C4'-P energy: -88.109 tors. eta vs tors. theta energy: -13.990 Dist. restrs. and SS energy: -177.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1166.513182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.513182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.500304 (E_RNA) where: Base-Base interactions energy: -597.862 where: short stacking energy: -258.573 Base-Backbone interact. energy: 1.939 local terms energy: -395.577239 where: bonds (distance) C4'-P energy: -112.420 bonds (distance) P-C4' energy: -105.787 flat angles C4'-P-C4' energy: -113.361 flat angles P-C4'-P energy: -50.338 tors. eta vs tors. theta energy: -13.671 Dist. restrs. and SS energy: -175.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -2452.858404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.858404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.714344 (E_RNA) where: Base-Base interactions energy: -1504.451 where: short stacking energy: -708.489 Base-Backbone interact. energy: -2.144 local terms energy: -768.119212 where: bonds (distance) C4'-P energy: -139.791 bonds (distance) P-C4' energy: -139.005 flat angles C4'-P-C4' energy: -159.190 flat angles P-C4'-P energy: -109.393 tors. eta vs tors. theta energy: -220.741 Dist. restrs. and SS energy: -178.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -2325.203855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.203855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.309118 (E_RNA) where: Base-Base interactions energy: -1389.526 where: short stacking energy: -652.350 Base-Backbone interact. energy: -2.991 local terms energy: -746.791927 where: bonds (distance) C4'-P energy: -135.281 bonds (distance) P-C4' energy: -139.814 flat angles C4'-P-C4' energy: -155.591 flat angles P-C4'-P energy: -110.878 tors. eta vs tors. theta energy: -205.227 Dist. restrs. and SS energy: -185.895 (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: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -2211.105030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.105030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.525110 (E_RNA) where: Base-Base interactions energy: -1335.869 where: short stacking energy: -615.187 Base-Backbone interact. energy: -1.380 local terms energy: -699.276495 where: bonds (distance) C4'-P energy: -133.774 bonds (distance) P-C4' energy: -144.706 flat angles C4'-P-C4' energy: -148.792 flat angles P-C4'-P energy: -88.694 tors. eta vs tors. theta energy: -183.309 Dist. restrs. and SS energy: -174.580 (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: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -2090.223905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.223905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.725803 (E_RNA) where: Base-Base interactions energy: -1222.524 where: short stacking energy: -582.872 Base-Backbone interact. energy: -2.054 local terms energy: -680.147842 where: bonds (distance) C4'-P energy: -124.656 bonds (distance) P-C4' energy: -130.222 flat angles C4'-P-C4' energy: -150.235 flat angles P-C4'-P energy: -95.832 tors. eta vs tors. theta energy: -179.202 Dist. restrs. and SS energy: -185.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1971.197475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.197475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.377882 (E_RNA) where: Base-Base interactions energy: -1146.342 where: short stacking energy: -512.173 Base-Backbone interact. energy: -0.579 local terms energy: -655.456900 where: bonds (distance) C4'-P energy: -128.232 bonds (distance) P-C4' energy: -148.250 flat angles C4'-P-C4' energy: -152.723 flat angles P-C4'-P energy: -90.878 tors. eta vs tors. theta energy: -135.375 Dist. restrs. and SS energy: -168.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1797.282508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.282508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.050264 (E_RNA) where: Base-Base interactions energy: -1073.561 where: short stacking energy: -493.194 Base-Backbone interact. energy: 5.690 local terms energy: -552.179264 where: bonds (distance) C4'-P energy: -110.337 bonds (distance) P-C4' energy: -122.561 flat angles C4'-P-C4' energy: -121.838 flat angles P-C4'-P energy: -89.979 tors. eta vs tors. theta energy: -107.465 Dist. restrs. and SS energy: -177.232 (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: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1493.295712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.295712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.759095 (E_RNA) where: Base-Base interactions energy: -809.012 where: short stacking energy: -366.085 Base-Backbone interact. energy: 2.572 local terms energy: -507.319284 where: bonds (distance) C4'-P energy: -119.383 bonds (distance) P-C4' energy: -109.686 flat angles C4'-P-C4' energy: -141.231 flat angles P-C4'-P energy: -71.710 tors. eta vs tors. theta energy: -65.309 Dist. restrs. and SS energy: -179.537 (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: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1465.395841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.395841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.759457 (E_RNA) where: Base-Base interactions energy: -774.824 where: short stacking energy: -351.284 Base-Backbone interact. energy: -1.084 local terms energy: -501.851115 where: bonds (distance) C4'-P energy: -103.132 bonds (distance) P-C4' energy: -141.770 flat angles C4'-P-C4' energy: -106.947 flat angles P-C4'-P energy: -79.205 tors. eta vs tors. theta energy: -70.797 Dist. restrs. and SS energy: -187.636 (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: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1198.295642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.295642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.685159 (E_RNA) where: Base-Base interactions energy: -600.182 where: short stacking energy: -251.995 Base-Backbone interact. energy: -0.043 local terms energy: -415.460070 where: bonds (distance) C4'-P energy: -121.794 bonds (distance) P-C4' energy: -121.912 flat angles C4'-P-C4' energy: -94.788 flat angles P-C4'-P energy: -72.166 tors. eta vs tors. theta energy: -4.799 Dist. restrs. and SS energy: -182.610 (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: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1222.191510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.191510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.464331 (E_RNA) where: Base-Base interactions energy: -620.644 where: short stacking energy: -289.174 Base-Backbone interact. energy: 0.912 local terms energy: -434.732463 where: bonds (distance) C4'-P energy: -103.740 bonds (distance) P-C4' energy: -132.291 flat angles C4'-P-C4' energy: -94.146 flat angles P-C4'-P energy: -72.023 tors. eta vs tors. theta energy: -32.531 Dist. restrs. and SS energy: -167.727 (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: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -2436.004048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.004048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.170139 (E_RNA) where: Base-Base interactions energy: -1467.393 where: short stacking energy: -702.973 Base-Backbone interact. energy: -0.291 local terms energy: -783.485633 where: bonds (distance) C4'-P energy: -150.396 bonds (distance) P-C4' energy: -142.749 flat angles C4'-P-C4' energy: -155.835 flat angles P-C4'-P energy: -117.097 tors. eta vs tors. theta energy: -217.408 Dist. restrs. and SS energy: -184.834 (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: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -2293.066775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.066775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.545567 (E_RNA) where: Base-Base interactions energy: -1405.873 where: short stacking energy: -658.599 Base-Backbone interact. energy: -0.867 local terms energy: -718.805957 where: bonds (distance) C4'-P energy: -131.490 bonds (distance) P-C4' energy: -139.870 flat angles C4'-P-C4' energy: -141.623 flat angles P-C4'-P energy: -112.523 tors. eta vs tors. theta energy: -193.300 Dist. restrs. and SS energy: -167.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -2174.635087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.635087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.002803 (E_RNA) where: Base-Base interactions energy: -1275.396 where: short stacking energy: -618.117 Base-Backbone interact. energy: -4.684 local terms energy: -705.922798 where: bonds (distance) C4'-P energy: -113.761 bonds (distance) P-C4' energy: -144.846 flat angles C4'-P-C4' energy: -166.930 flat angles P-C4'-P energy: -85.904 tors. eta vs tors. theta energy: -194.482 Dist. restrs. and SS energy: -188.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -2141.778722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.778722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.561592 (E_RNA) where: Base-Base interactions energy: -1258.038 where: short stacking energy: -601.552 Base-Backbone interact. energy: 0.668 local terms energy: -696.192283 where: bonds (distance) C4'-P energy: -120.932 bonds (distance) P-C4' energy: -125.953 flat angles C4'-P-C4' energy: -155.378 flat angles P-C4'-P energy: -108.778 tors. eta vs tors. theta energy: -185.151 Dist. restrs. and SS energy: -188.217 (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: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1946.407412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.407412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.358192 (E_RNA) where: Base-Base interactions energy: -1122.222 where: short stacking energy: -536.446 Base-Backbone interact. energy: -3.017 local terms energy: -653.119314 where: bonds (distance) C4'-P energy: -136.555 bonds (distance) P-C4' energy: -136.475 flat angles C4'-P-C4' energy: -133.845 flat angles P-C4'-P energy: -105.283 tors. eta vs tors. theta energy: -140.962 Dist. restrs. and SS energy: -168.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1748.416170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.416170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.065367 (E_RNA) where: Base-Base interactions energy: -1012.637 where: short stacking energy: -450.165 Base-Backbone interact. energy: -0.664 local terms energy: -554.763680 where: bonds (distance) C4'-P energy: -109.976 bonds (distance) P-C4' energy: -122.374 flat angles C4'-P-C4' energy: -138.535 flat angles P-C4'-P energy: -93.524 tors. eta vs tors. theta energy: -90.355 Dist. restrs. and SS energy: -180.351 (S_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: 111 Temperature: 1.200000 Total energy: -1585.660454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.660454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.647173 (E_RNA) where: Base-Base interactions energy: -885.577 where: short stacking energy: -415.576 Base-Backbone interact. energy: 1.717 local terms energy: -527.786349 where: bonds (distance) C4'-P energy: -128.011 bonds (distance) P-C4' energy: -116.753 flat angles C4'-P-C4' energy: -122.710 flat angles P-C4'-P energy: -76.683 tors. eta vs tors. theta energy: -83.630 Dist. restrs. and SS energy: -174.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1465.131857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.131857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.775974 (E_RNA) where: Base-Base interactions energy: -802.978 where: short stacking energy: -369.517 Base-Backbone interact. energy: 1.544 local terms energy: -487.342412 where: bonds (distance) C4'-P energy: -113.326 bonds (distance) P-C4' energy: -121.669 flat angles C4'-P-C4' energy: -109.840 flat angles P-C4'-P energy: -73.117 tors. eta vs tors. theta energy: -69.390 Dist. restrs. and SS energy: -176.356 (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: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1210.676740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.676740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.382172 (E_RNA) where: Base-Base interactions energy: -584.840 where: short stacking energy: -271.953 Base-Backbone interact. energy: -0.766 local terms energy: -434.776178 where: bonds (distance) C4'-P energy: -115.295 bonds (distance) P-C4' energy: -124.740 flat angles C4'-P-C4' energy: -89.269 flat angles P-C4'-P energy: -78.355 tors. eta vs tors. theta energy: -27.118 Dist. restrs. and SS energy: -190.295 (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: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1175.074009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.074009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.875886 (E_RNA) where: Base-Base interactions energy: -583.922 where: short stacking energy: -257.637 Base-Backbone interact. energy: 3.058 local terms energy: -418.012219 where: bonds (distance) C4'-P energy: -123.588 bonds (distance) P-C4' energy: -123.102 flat angles C4'-P-C4' energy: -104.695 flat angles P-C4'-P energy: -49.792 tors. eta vs tors. theta energy: -16.836 Dist. restrs. and SS energy: -176.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -2452.239480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.239480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.102272 (E_RNA) where: Base-Base interactions energy: -1486.766 where: short stacking energy: -717.380 Base-Backbone interact. energy: -1.446 local terms energy: -781.890363 where: bonds (distance) C4'-P energy: -132.036 bonds (distance) P-C4' energy: -149.752 flat angles C4'-P-C4' energy: -159.685 flat angles P-C4'-P energy: -122.794 tors. eta vs tors. theta energy: -217.622 Dist. restrs. and SS energy: -182.137 (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: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -2288.739309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.739309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.601588 (E_RNA) where: Base-Base interactions energy: -1393.002 where: short stacking energy: -659.260 Base-Backbone interact. energy: 0.916 local terms energy: -727.514725 where: bonds (distance) C4'-P energy: -140.322 bonds (distance) P-C4' energy: -133.341 flat angles C4'-P-C4' energy: -153.571 flat angles P-C4'-P energy: -108.301 tors. eta vs tors. theta energy: -191.980 Dist. restrs. and SS energy: -169.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -2192.368450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.368450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.353026 (E_RNA) where: Base-Base interactions energy: -1272.583 where: short stacking energy: -635.461 Base-Backbone interact. energy: -2.820 local terms energy: -731.950143 where: bonds (distance) C4'-P energy: -125.185 bonds (distance) P-C4' energy: -133.444 flat angles C4'-P-C4' energy: -155.480 flat angles P-C4'-P energy: -123.923 tors. eta vs tors. theta energy: -193.918 Dist. restrs. and SS energy: -185.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -2082.703654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.703654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.044787 (E_RNA) where: Base-Base interactions energy: -1237.254 where: short stacking energy: -582.035 Base-Backbone interact. energy: -2.450 local terms energy: -655.340973 where: bonds (distance) C4'-P energy: -109.770 bonds (distance) P-C4' energy: -135.096 flat angles C4'-P-C4' energy: -144.798 flat angles P-C4'-P energy: -99.704 tors. eta vs tors. theta energy: -165.974 Dist. restrs. and SS energy: -187.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1886.589099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.589099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.698304 (E_RNA) where: Base-Base interactions energy: -1088.491 where: short stacking energy: -503.118 Base-Backbone interact. energy: 0.602 local terms energy: -624.809255 where: bonds (distance) C4'-P energy: -123.483 bonds (distance) P-C4' energy: -143.797 flat angles C4'-P-C4' energy: -146.063 flat angles P-C4'-P energy: -88.677 tors. eta vs tors. theta energy: -122.790 Dist. restrs. and SS energy: -173.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1815.758139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.758139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.758228 (E_RNA) where: Base-Base interactions energy: -1055.644 where: short stacking energy: -482.718 Base-Backbone interact. energy: -0.858 local terms energy: -593.255689 where: bonds (distance) C4'-P energy: -123.714 bonds (distance) P-C4' energy: -122.507 flat angles C4'-P-C4' energy: -136.779 flat angles P-C4'-P energy: -85.495 tors. eta vs tors. theta energy: -124.760 Dist. restrs. and SS energy: -166.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1513.464271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.464271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.223257 (E_RNA) where: Base-Base interactions energy: -800.972 where: short stacking energy: -373.180 Base-Backbone interact. energy: 1.793 local terms energy: -523.044019 where: bonds (distance) C4'-P energy: -131.878 bonds (distance) P-C4' energy: -126.768 flat angles C4'-P-C4' energy: -115.517 flat angles P-C4'-P energy: -61.136 tors. eta vs tors. theta energy: -87.745 Dist. restrs. and SS energy: -191.241 (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: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1464.376299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.376299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.679616 (E_RNA) where: Base-Base interactions energy: -756.145 where: short stacking energy: -349.881 Base-Backbone interact. energy: -0.594 local terms energy: -537.940800 where: bonds (distance) C4'-P energy: -117.324 bonds (distance) P-C4' energy: -149.073 flat angles C4'-P-C4' energy: -122.277 flat angles P-C4'-P energy: -83.076 tors. eta vs tors. theta energy: -66.191 Dist. restrs. and SS energy: -169.697 (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: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1239.310338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.310338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.806969 (E_RNA) where: Base-Base interactions energy: -623.353 where: short stacking energy: -293.552 Base-Backbone interact. energy: -2.584 local terms energy: -436.869751 where: bonds (distance) C4'-P energy: -127.502 bonds (distance) P-C4' energy: -118.983 flat angles C4'-P-C4' energy: -120.878 flat angles P-C4'-P energy: -45.862 tors. eta vs tors. theta energy: -23.645 Dist. restrs. and SS energy: -176.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1214.348247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.348247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.246367 (E_RNA) where: Base-Base interactions energy: -600.254 where: short stacking energy: -281.755 Base-Backbone interact. energy: -3.962 local terms energy: -432.030532 where: bonds (distance) C4'-P energy: -93.533 bonds (distance) P-C4' energy: -127.510 flat angles C4'-P-C4' energy: -110.244 flat angles P-C4'-P energy: -54.535 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: -178.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -2491.517681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.517681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.512936 (E_RNA) where: Base-Base interactions energy: -1519.512 where: short stacking energy: -744.353 Base-Backbone interact. energy: -5.200 local terms energy: -777.800916 where: bonds (distance) C4'-P energy: -130.208 bonds (distance) P-C4' energy: -140.730 flat angles C4'-P-C4' energy: -166.317 flat angles P-C4'-P energy: -115.483 tors. eta vs tors. theta energy: -225.063 Dist. restrs. and SS energy: -189.005 (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: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -2302.633379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.633379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.716085 (E_RNA) where: Base-Base interactions energy: -1413.264 where: short stacking energy: -639.825 Base-Backbone interact. energy: -1.297 local terms energy: -709.155049 where: bonds (distance) C4'-P energy: -138.277 bonds (distance) P-C4' energy: -145.971 flat angles C4'-P-C4' energy: -147.384 flat angles P-C4'-P energy: -96.646 tors. eta vs tors. theta energy: -180.877 Dist. restrs. and SS energy: -178.917 (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: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -2185.176290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.176290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.795601 (E_RNA) where: Base-Base interactions energy: -1291.201 where: short stacking energy: -616.623 Base-Backbone interact. energy: -0.490 local terms energy: -707.104190 where: bonds (distance) C4'-P energy: -131.181 bonds (distance) P-C4' energy: -128.280 flat angles C4'-P-C4' energy: -163.812 flat angles P-C4'-P energy: -96.633 tors. eta vs tors. theta energy: -187.198 Dist. restrs. and SS energy: -186.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -2084.202011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.202011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.349080 (E_RNA) where: Base-Base interactions energy: -1271.578 where: short stacking energy: -604.370 Base-Backbone interact. energy: 2.759 local terms energy: -634.530708 where: bonds (distance) C4'-P energy: -125.125 bonds (distance) P-C4' energy: -119.734 flat angles C4'-P-C4' energy: -135.585 flat angles P-C4'-P energy: -90.507 tors. eta vs tors. theta energy: -163.579 Dist. restrs. and SS energy: -180.853 (S_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: 113 Temperature: 1.100000 Total energy: -1903.102180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.102180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.590781 (E_RNA) where: Base-Base interactions energy: -1118.448 where: short stacking energy: -522.262 Base-Backbone interact. energy: -1.864 local terms energy: -617.278551 where: bonds (distance) C4'-P energy: -135.414 bonds (distance) P-C4' energy: -136.105 flat angles C4'-P-C4' energy: -135.003 flat angles P-C4'-P energy: -77.179 tors. eta vs tors. theta energy: -133.578 Dist. restrs. and SS energy: -165.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1785.884632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.884632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.904131 (E_RNA) where: Base-Base interactions energy: -1002.947 where: short stacking energy: -485.420 Base-Backbone interact. energy: -1.852 local terms energy: -610.104747 where: bonds (distance) C4'-P energy: -132.168 bonds (distance) P-C4' energy: -115.083 flat angles C4'-P-C4' energy: -142.860 flat angles P-C4'-P energy: -93.942 tors. eta vs tors. theta energy: -126.052 Dist. restrs. and SS energy: -170.981 (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: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1481.834896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.834896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.564782 (E_RNA) where: Base-Base interactions energy: -777.765 where: short stacking energy: -358.377 Base-Backbone interact. energy: -3.022 local terms energy: -516.777760 where: bonds (distance) C4'-P energy: -121.061 bonds (distance) P-C4' energy: -132.184 flat angles C4'-P-C4' energy: -124.272 flat angles P-C4'-P energy: -69.069 tors. eta vs tors. theta energy: -70.192 Dist. restrs. and SS energy: -184.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1465.637914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.637914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.158189 (E_RNA) where: Base-Base interactions energy: -806.522 where: short stacking energy: -357.985 Base-Backbone interact. energy: 0.400 local terms energy: -474.035729 where: bonds (distance) C4'-P energy: -100.421 bonds (distance) P-C4' energy: -133.354 flat angles C4'-P-C4' energy: -103.917 flat angles P-C4'-P energy: -83.190 tors. eta vs tors. theta energy: -53.153 Dist. restrs. and SS energy: -185.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1242.778634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.778634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.590403 (E_RNA) where: Base-Base interactions energy: -648.985 where: short stacking energy: -299.115 Base-Backbone interact. energy: 1.741 local terms energy: -408.347081 where: bonds (distance) C4'-P energy: -95.096 bonds (distance) P-C4' energy: -111.100 flat angles C4'-P-C4' energy: -100.721 flat angles P-C4'-P energy: -68.164 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: -187.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1158.443828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.443828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.257620 (E_RNA) where: Base-Base interactions energy: -568.293 where: short stacking energy: -258.051 Base-Backbone interact. energy: 4.137 local terms energy: -415.101660 where: bonds (distance) C4'-P energy: -109.878 bonds (distance) P-C4' energy: -112.606 flat angles C4'-P-C4' energy: -111.041 flat angles P-C4'-P energy: -63.980 tors. eta vs tors. theta energy: -17.597 Dist. restrs. and SS energy: -179.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -2458.025557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.025557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.726858 (E_RNA) where: Base-Base interactions energy: -1497.462 where: short stacking energy: -702.857 Base-Backbone interact. energy: -1.476 local terms energy: -776.788266 where: bonds (distance) C4'-P energy: -146.107 bonds (distance) P-C4' energy: -147.205 flat angles C4'-P-C4' energy: -161.995 flat angles P-C4'-P energy: -104.093 tors. eta vs tors. theta energy: -217.389 Dist. restrs. and SS energy: -182.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -2242.734084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.734084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.878302 (E_RNA) where: Base-Base interactions energy: -1332.034 where: short stacking energy: -619.625 Base-Backbone interact. energy: 2.461 local terms energy: -738.304767 where: bonds (distance) C4'-P energy: -146.347 bonds (distance) P-C4' energy: -147.495 flat angles C4'-P-C4' energy: -153.658 flat angles P-C4'-P energy: -100.610 tors. eta vs tors. theta energy: -190.194 Dist. restrs. and SS energy: -174.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -2179.064912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.064912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.131419 (E_RNA) where: Base-Base interactions energy: -1270.483 where: short stacking energy: -615.719 Base-Backbone interact. energy: -0.736 local terms energy: -724.913075 where: bonds (distance) C4'-P energy: -145.426 bonds (distance) P-C4' energy: -145.178 flat angles C4'-P-C4' energy: -152.181 flat angles P-C4'-P energy: -98.783 tors. eta vs tors. theta energy: -183.345 Dist. restrs. and SS energy: -182.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -2065.560476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.560476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.965463 (E_RNA) where: Base-Base interactions energy: -1215.328 where: short stacking energy: -560.869 Base-Backbone interact. energy: -0.676 local terms energy: -662.961148 where: bonds (distance) C4'-P energy: -123.124 bonds (distance) P-C4' energy: -132.394 flat angles C4'-P-C4' energy: -148.253 flat angles P-C4'-P energy: -96.147 tors. eta vs tors. theta energy: -163.043 Dist. restrs. and SS energy: -186.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1861.357388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.357388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.459367 (E_RNA) where: Base-Base interactions energy: -1094.572 where: short stacking energy: -512.218 Base-Backbone interact. energy: 2.372 local terms energy: -597.259833 where: bonds (distance) C4'-P energy: -110.775 bonds (distance) P-C4' energy: -130.737 flat angles C4'-P-C4' energy: -140.575 flat angles P-C4'-P energy: -83.312 tors. eta vs tors. theta energy: -131.861 Dist. restrs. and SS energy: -171.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1775.586300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.586300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.659293 (E_RNA) where: Base-Base interactions energy: -1029.147 where: short stacking energy: -431.727 Base-Backbone interact. energy: -2.508 local terms energy: -570.003977 where: bonds (distance) C4'-P energy: -126.537 bonds (distance) P-C4' energy: -129.041 flat angles C4'-P-C4' energy: -135.676 flat angles P-C4'-P energy: -79.195 tors. eta vs tors. theta energy: -99.555 Dist. restrs. and SS energy: -173.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1553.684590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.684590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.464879 (E_RNA) where: Base-Base interactions energy: -817.776 where: short stacking energy: -364.404 Base-Backbone interact. energy: 0.284 local terms energy: -548.972208 where: bonds (distance) C4'-P energy: -130.232 bonds (distance) P-C4' energy: -135.714 flat angles C4'-P-C4' energy: -131.332 flat angles P-C4'-P energy: -80.170 tors. eta vs tors. theta energy: -71.525 Dist. restrs. and SS energy: -187.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1439.309055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.309055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.372605 (E_RNA) where: Base-Base interactions energy: -741.292 where: short stacking energy: -338.036 Base-Backbone interact. energy: -4.146 local terms energy: -523.934685 where: bonds (distance) C4'-P energy: -123.149 bonds (distance) P-C4' energy: -136.803 flat angles C4'-P-C4' energy: -102.088 flat angles P-C4'-P energy: -91.459 tors. eta vs tors. theta energy: -70.436 Dist. restrs. and SS energy: -169.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1206.849681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.849681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.688179 (E_RNA) where: Base-Base interactions energy: -599.597 where: short stacking energy: -237.468 Base-Backbone interact. energy: 1.628 local terms energy: -424.719355 where: bonds (distance) C4'-P energy: -120.053 bonds (distance) P-C4' energy: -121.175 flat angles C4'-P-C4' energy: -122.795 flat angles P-C4'-P energy: -59.860 tors. eta vs tors. theta energy: -0.836 Dist. restrs. and SS energy: -184.162 (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: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1147.877523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.877523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.585865 (E_RNA) where: Base-Base interactions energy: -549.932 where: short stacking energy: -243.154 Base-Backbone interact. energy: 9.463 local terms energy: -423.116195 where: bonds (distance) C4'-P energy: -114.916 bonds (distance) P-C4' energy: -122.920 flat angles C4'-P-C4' energy: -117.476 flat angles P-C4'-P energy: -65.226 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: -184.292 (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: 115 Temperature: 0.900000 Total energy: -2455.355506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.355506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.375407 (E_RNA) where: Base-Base interactions energy: -1491.296 where: short stacking energy: -697.850 Base-Backbone interact. energy: -2.662 local terms energy: -780.417923 where: bonds (distance) C4'-P energy: -133.528 bonds (distance) P-C4' energy: -141.589 flat angles C4'-P-C4' energy: -165.647 flat angles P-C4'-P energy: -116.967 tors. eta vs tors. theta energy: -222.687 Dist. restrs. and SS energy: -180.980 (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: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -2280.930009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.930009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.570011 (E_RNA) where: Base-Base interactions energy: -1382.782 where: short stacking energy: -631.560 Base-Backbone interact. energy: -5.158 local terms energy: -719.629974 where: bonds (distance) C4'-P energy: -133.861 bonds (distance) P-C4' energy: -143.316 flat angles C4'-P-C4' energy: -158.401 flat angles P-C4'-P energy: -95.721 tors. eta vs tors. theta energy: -188.331 Dist. restrs. and SS energy: -173.360 (S_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: 115 Temperature: 1.000000 Total energy: -2141.346707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.346707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.639382 (E_RNA) where: Base-Base interactions energy: -1252.644 where: short stacking energy: -589.959 Base-Backbone interact. energy: -1.466 local terms energy: -704.528769 where: bonds (distance) C4'-P energy: -131.938 bonds (distance) P-C4' energy: -138.871 flat angles C4'-P-C4' energy: -146.074 flat angles P-C4'-P energy: -118.789 tors. eta vs tors. theta energy: -168.856 Dist. restrs. and SS energy: -182.707 (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: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -2075.364315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.364315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.430135 (E_RNA) where: Base-Base interactions energy: -1210.082 where: short stacking energy: -587.370 Base-Backbone interact. energy: -0.111 local terms energy: -685.237624 where: bonds (distance) C4'-P energy: -124.793 bonds (distance) P-C4' energy: -141.053 flat angles C4'-P-C4' energy: -152.657 flat angles P-C4'-P energy: -91.133 tors. eta vs tors. theta energy: -175.601 Dist. restrs. and SS energy: -179.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1787.458140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.458140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.741210 (E_RNA) where: Base-Base interactions energy: -998.261 where: short stacking energy: -451.959 Base-Backbone interact. energy: -1.688 local terms energy: -615.792421 where: bonds (distance) C4'-P energy: -155.840 bonds (distance) P-C4' energy: -131.115 flat angles C4'-P-C4' energy: -148.546 flat angles P-C4'-P energy: -77.536 tors. eta vs tors. theta energy: -102.755 Dist. restrs. and SS energy: -171.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1787.436134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.436134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.798291 (E_RNA) where: Base-Base interactions energy: -1012.798 where: short stacking energy: -466.527 Base-Backbone interact. energy: -0.615 local terms energy: -603.385709 where: bonds (distance) C4'-P energy: -117.543 bonds (distance) P-C4' energy: -133.199 flat angles C4'-P-C4' energy: -147.612 flat angles P-C4'-P energy: -83.495 tors. eta vs tors. theta energy: -121.537 Dist. restrs. and SS energy: -170.638 (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: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1529.963023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.963023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.520015 (E_RNA) where: Base-Base interactions energy: -829.811 where: short stacking energy: -364.168 Base-Backbone interact. energy: 2.661 local terms energy: -512.370783 where: bonds (distance) C4'-P energy: -112.171 bonds (distance) P-C4' energy: -115.349 flat angles C4'-P-C4' energy: -122.740 flat angles P-C4'-P energy: -83.249 tors. eta vs tors. theta energy: -78.862 Dist. restrs. and SS energy: -190.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1437.161981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.161981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.810350 (E_RNA) where: Base-Base interactions energy: -769.847 where: short stacking energy: -345.415 Base-Backbone interact. energy: -1.942 local terms energy: -483.021514 where: bonds (distance) C4'-P energy: -121.671 bonds (distance) P-C4' energy: -123.629 flat angles C4'-P-C4' energy: -108.424 flat angles P-C4'-P energy: -73.302 tors. eta vs tors. theta energy: -55.995 Dist. restrs. and SS energy: -182.352 (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: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1301.374233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.374233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.615053 (E_RNA) where: Base-Base interactions energy: -707.675 where: short stacking energy: -308.840 Base-Backbone interact. energy: 5.401 local terms energy: -422.340868 where: bonds (distance) C4'-P energy: -98.934 bonds (distance) P-C4' energy: -114.658 flat angles C4'-P-C4' energy: -103.047 flat angles P-C4'-P energy: -69.182 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: -176.759 (S_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: 115 Temperature: 1.350000 Total energy: -1178.596851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.596851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.616854 (E_RNA) where: Base-Base interactions energy: -590.546 where: short stacking energy: -279.777 Base-Backbone interact. energy: 1.203 local terms energy: -414.273411 where: bonds (distance) C4'-P energy: -105.336 bonds (distance) P-C4' energy: -117.209 flat angles C4'-P-C4' energy: -105.132 flat angles P-C4'-P energy: -68.677 tors. eta vs tors. theta energy: -17.919 Dist. restrs. and SS energy: -174.980 (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: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -2432.941388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.941388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.427056 (E_RNA) where: Base-Base interactions energy: -1468.353 where: short stacking energy: -689.213 Base-Backbone interact. energy: -1.723 local terms energy: -775.350905 where: bonds (distance) C4'-P energy: -145.739 bonds (distance) P-C4' energy: -150.709 flat angles C4'-P-C4' energy: -151.008 flat angles P-C4'-P energy: -115.085 tors. eta vs tors. theta energy: -212.810 Dist. restrs. and SS energy: -187.514 (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: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -2319.520750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.520750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.788176 (E_RNA) where: Base-Base interactions energy: -1377.973 where: short stacking energy: -649.937 Base-Backbone interact. energy: -3.610 local terms energy: -760.204874 where: bonds (distance) C4'-P energy: -151.159 bonds (distance) P-C4' energy: -143.385 flat angles C4'-P-C4' energy: -160.033 flat angles P-C4'-P energy: -111.360 tors. eta vs tors. theta energy: -194.267 Dist. restrs. and SS energy: -177.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -2155.576931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.576931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.633904 (E_RNA) where: Base-Base interactions energy: -1292.723 where: short stacking energy: -620.019 Base-Backbone interact. energy: -0.687 local terms energy: -675.223970 where: bonds (distance) C4'-P energy: -128.998 bonds (distance) P-C4' energy: -118.450 flat angles C4'-P-C4' energy: -155.311 flat angles P-C4'-P energy: -95.073 tors. eta vs tors. theta energy: -177.391 Dist. restrs. and SS energy: -186.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -2109.331139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.331139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.985266 (E_RNA) where: Base-Base interactions energy: -1266.339 where: short stacking energy: -591.884 Base-Backbone interact. energy: -2.149 local terms energy: -654.496328 where: bonds (distance) C4'-P energy: -121.576 bonds (distance) P-C4' energy: -122.498 flat angles C4'-P-C4' energy: -138.836 flat angles P-C4'-P energy: -94.069 tors. eta vs tors. theta energy: -177.517 Dist. restrs. and SS energy: -186.346 (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: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1912.751599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.751599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.557077 (E_RNA) where: Base-Base interactions energy: -1113.691 where: short stacking energy: -514.877 Base-Backbone interact. energy: -0.707 local terms energy: -628.159257 where: bonds (distance) C4'-P energy: -115.000 bonds (distance) P-C4' energy: -147.750 flat angles C4'-P-C4' energy: -132.215 flat angles P-C4'-P energy: -100.213 tors. eta vs tors. theta energy: -132.981 Dist. restrs. and SS energy: -170.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1772.368371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.368371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.481723 (E_RNA) where: Base-Base interactions energy: -997.554 where: short stacking energy: -455.461 Base-Backbone interact. energy: -0.268 local terms energy: -612.660081 where: bonds (distance) C4'-P energy: -129.580 bonds (distance) P-C4' energy: -135.551 flat angles C4'-P-C4' energy: -142.238 flat angles P-C4'-P energy: -75.633 tors. eta vs tors. theta energy: -129.658 Dist. restrs. and SS energy: -161.887 (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: 116 Temperature: 1.200000 Total energy: -1523.220137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.220137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.344183 (E_RNA) where: Base-Base interactions energy: -811.891 where: short stacking energy: -391.151 Base-Backbone interact. energy: -2.569 local terms energy: -518.884459 where: bonds (distance) C4'-P energy: -108.563 bonds (distance) P-C4' energy: -134.545 flat angles C4'-P-C4' energy: -130.562 flat angles P-C4'-P energy: -72.827 tors. eta vs tors. theta energy: -72.387 Dist. restrs. and SS energy: -189.876 (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: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1452.802402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.802402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.350409 (E_RNA) where: Base-Base interactions energy: -787.958 where: short stacking energy: -379.268 Base-Backbone interact. energy: 4.221 local terms energy: -480.612729 where: bonds (distance) C4'-P energy: -122.337 bonds (distance) P-C4' energy: -130.084 flat angles C4'-P-C4' energy: -92.967 flat angles P-C4'-P energy: -70.410 tors. eta vs tors. theta energy: -64.815 Dist. restrs. and SS energy: -188.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1251.078512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.078512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.183010 (E_RNA) where: Base-Base interactions energy: -669.789 where: short stacking energy: -310.564 Base-Backbone interact. energy: 4.707 local terms energy: -412.101255 where: bonds (distance) C4'-P energy: -113.929 bonds (distance) P-C4' energy: -125.609 flat angles C4'-P-C4' energy: -100.849 flat angles P-C4'-P energy: -49.421 tors. eta vs tors. theta energy: -22.294 Dist. restrs. and SS energy: -173.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1169.162502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.162502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.873863 (E_RNA) where: Base-Base interactions energy: -588.017 where: short stacking energy: -276.027 Base-Backbone interact. energy: 1.639 local terms energy: -409.496123 where: bonds (distance) C4'-P energy: -119.707 bonds (distance) P-C4' energy: -105.174 flat angles C4'-P-C4' energy: -100.894 flat angles P-C4'-P energy: -57.160 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: -173.289 (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: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -2448.300326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.300326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.036422 (E_RNA) where: Base-Base interactions energy: -1482.808 where: short stacking energy: -706.173 Base-Backbone interact. energy: 0.358 local terms energy: -776.587215 where: bonds (distance) C4'-P energy: -159.984 bonds (distance) P-C4' energy: -146.781 flat angles C4'-P-C4' energy: -158.433 flat angles P-C4'-P energy: -106.995 tors. eta vs tors. theta energy: -204.393 Dist. restrs. and SS energy: -189.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -2312.563610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.563610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.045298 (E_RNA) where: Base-Base interactions energy: -1386.495 where: short stacking energy: -636.182 Base-Backbone interact. energy: -1.799 local terms energy: -753.751318 where: bonds (distance) C4'-P energy: -137.517 bonds (distance) P-C4' energy: -154.845 flat angles C4'-P-C4' energy: -148.955 flat angles P-C4'-P energy: -113.865 tors. eta vs tors. theta energy: -198.569 Dist. restrs. and SS energy: -170.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -2161.179789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.179789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.930573 (E_RNA) where: Base-Base interactions energy: -1247.709 where: short stacking energy: -627.573 Base-Backbone interact. energy: -3.451 local terms energy: -720.771149 where: bonds (distance) C4'-P energy: -141.355 bonds (distance) P-C4' energy: -133.382 flat angles C4'-P-C4' energy: -145.969 flat angles P-C4'-P energy: -106.422 tors. eta vs tors. theta energy: -193.644 Dist. restrs. and SS energy: -189.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -2098.680299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.680299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.881855 (E_RNA) where: Base-Base interactions energy: -1266.860 where: short stacking energy: -590.267 Base-Backbone interact. energy: -3.219 local terms energy: -657.802965 where: bonds (distance) C4'-P energy: -115.492 bonds (distance) P-C4' energy: -136.788 flat angles C4'-P-C4' energy: -134.750 flat angles P-C4'-P energy: -90.696 tors. eta vs tors. theta energy: -180.077 Dist. restrs. and SS energy: -170.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1928.631626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.631626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.606377 (E_RNA) where: Base-Base interactions energy: -1131.473 where: short stacking energy: -537.871 Base-Backbone interact. energy: -2.941 local terms energy: -627.192246 where: bonds (distance) C4'-P energy: -131.558 bonds (distance) P-C4' energy: -136.654 flat angles C4'-P-C4' energy: -139.342 flat angles P-C4'-P energy: -88.803 tors. eta vs tors. theta energy: -130.836 Dist. restrs. and SS energy: -167.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1769.211793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.211793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.040381 (E_RNA) where: Base-Base interactions energy: -1021.446 where: short stacking energy: -468.715 Base-Backbone interact. energy: -2.697 local terms energy: -567.896987 where: bonds (distance) C4'-P energy: -107.097 bonds (distance) P-C4' energy: -113.245 flat angles C4'-P-C4' energy: -131.380 flat angles P-C4'-P energy: -87.375 tors. eta vs tors. theta energy: -128.800 Dist. restrs. and SS energy: -177.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1527.632470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.632470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.371052 (E_RNA) where: Base-Base interactions energy: -788.986 where: short stacking energy: -372.068 Base-Backbone interact. energy: -0.707 local terms energy: -543.678002 where: bonds (distance) C4'-P energy: -122.728 bonds (distance) P-C4' energy: -130.039 flat angles C4'-P-C4' energy: -123.530 flat angles P-C4'-P energy: -73.474 tors. eta vs tors. theta energy: -93.907 Dist. restrs. and SS energy: -194.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1444.848922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.848922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.016427 (E_RNA) where: Base-Base interactions energy: -774.874 where: short stacking energy: -364.941 Base-Backbone interact. energy: -1.397 local terms energy: -480.745027 where: bonds (distance) C4'-P energy: -110.618 bonds (distance) P-C4' energy: -125.257 flat angles C4'-P-C4' energy: -111.258 flat angles P-C4'-P energy: -68.575 tors. eta vs tors. theta energy: -65.036 Dist. restrs. and SS energy: -187.832 (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: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1243.611526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.611526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.924969 (E_RNA) where: Base-Base interactions energy: -593.001 where: short stacking energy: -262.693 Base-Backbone interact. energy: -0.432 local terms energy: -483.491926 where: bonds (distance) C4'-P energy: -134.685 bonds (distance) P-C4' energy: -137.967 flat angles C4'-P-C4' energy: -111.212 flat angles P-C4'-P energy: -70.754 tors. eta vs tors. theta energy: -28.874 Dist. restrs. and SS energy: -166.687 (S_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: 117 Temperature: 1.350000 Total energy: -1207.911810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.911810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.312594 (E_RNA) where: Base-Base interactions energy: -635.877 where: short stacking energy: -309.227 Base-Backbone interact. energy: 2.044 local terms energy: -404.479730 where: bonds (distance) C4'-P energy: -99.552 bonds (distance) P-C4' energy: -102.010 flat angles C4'-P-C4' energy: -115.963 flat angles P-C4'-P energy: -62.405 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: -169.599 (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: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -2434.363199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.363199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.749856 (E_RNA) where: Base-Base interactions energy: -1462.688 where: short stacking energy: -698.766 Base-Backbone interact. energy: -4.201 local terms energy: -777.860511 where: bonds (distance) C4'-P energy: -157.755 bonds (distance) P-C4' energy: -146.159 flat angles C4'-P-C4' energy: -152.856 flat angles P-C4'-P energy: -115.996 tors. eta vs tors. theta energy: -205.094 Dist. restrs. and SS energy: -189.613 (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: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -2334.698453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.698453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.363768 (E_RNA) where: Base-Base interactions energy: -1417.166 where: short stacking energy: -638.575 Base-Backbone interact. energy: -2.576 local terms energy: -733.621671 where: bonds (distance) C4'-P energy: -141.992 bonds (distance) P-C4' energy: -151.065 flat angles C4'-P-C4' energy: -160.771 flat angles P-C4'-P energy: -95.167 tors. eta vs tors. theta energy: -184.626 Dist. restrs. and SS energy: -181.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -2194.518327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.518327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.926446 (E_RNA) where: Base-Base interactions energy: -1276.639 where: short stacking energy: -615.213 Base-Backbone interact. energy: -1.730 local terms energy: -728.557353 where: bonds (distance) C4'-P energy: -127.361 bonds (distance) P-C4' energy: -149.466 flat angles C4'-P-C4' energy: -156.327 flat angles P-C4'-P energy: -107.212 tors. eta vs tors. theta energy: -188.192 Dist. restrs. and SS energy: -187.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -2050.848231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.848231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.994607 (E_RNA) where: Base-Base interactions energy: -1188.371 where: short stacking energy: -568.791 Base-Backbone interact. energy: 1.546 local terms energy: -677.169967 where: bonds (distance) C4'-P energy: -144.162 bonds (distance) P-C4' energy: -133.728 flat angles C4'-P-C4' energy: -147.888 flat angles P-C4'-P energy: -97.417 tors. eta vs tors. theta energy: -153.976 Dist. restrs. and SS energy: -186.854 (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: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1907.477711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.477711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.591767 (E_RNA) where: Base-Base interactions energy: -1093.737 where: short stacking energy: -510.772 Base-Backbone interact. energy: -0.153 local terms energy: -648.701632 where: bonds (distance) C4'-P energy: -135.030 bonds (distance) P-C4' energy: -113.284 flat angles C4'-P-C4' energy: -149.934 flat angles P-C4'-P energy: -86.021 tors. eta vs tors. theta energy: -164.433 Dist. restrs. and SS energy: -164.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1722.078048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.078048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.747550 (E_RNA) where: Base-Base interactions energy: -986.816 where: short stacking energy: -473.373 Base-Backbone interact. energy: -3.213 local terms energy: -551.719247 where: bonds (distance) C4'-P energy: -136.317 bonds (distance) P-C4' energy: -127.150 flat angles C4'-P-C4' energy: -99.582 flat angles P-C4'-P energy: -86.358 tors. eta vs tors. theta energy: -102.312 Dist. restrs. and SS energy: -180.330 (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: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1532.158357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.158357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.275512 (E_RNA) where: Base-Base interactions energy: -825.323 where: short stacking energy: -392.843 Base-Backbone interact. energy: -0.584 local terms energy: -516.368888 where: bonds (distance) C4'-P energy: -111.079 bonds (distance) P-C4' energy: -129.806 flat angles C4'-P-C4' energy: -115.632 flat angles P-C4'-P energy: -84.023 tors. eta vs tors. theta energy: -75.829 Dist. restrs. and SS energy: -189.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1430.892088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.892088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.531246 (E_RNA) where: Base-Base interactions energy: -737.532 where: short stacking energy: -304.242 Base-Backbone interact. energy: -1.119 local terms energy: -510.879903 where: bonds (distance) C4'-P energy: -116.138 bonds (distance) P-C4' energy: -140.859 flat angles C4'-P-C4' energy: -120.895 flat angles P-C4'-P energy: -77.832 tors. eta vs tors. theta energy: -55.155 Dist. restrs. and SS energy: -181.361 (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: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1343.677873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.677873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.882271 (E_RNA) where: Base-Base interactions energy: -687.676 where: short stacking energy: -335.246 Base-Backbone interact. energy: -3.391 local terms energy: -481.815171 where: bonds (distance) C4'-P energy: -119.668 bonds (distance) P-C4' energy: -118.534 flat angles C4'-P-C4' energy: -112.108 flat angles P-C4'-P energy: -78.880 tors. eta vs tors. theta energy: -52.625 Dist. restrs. and SS energy: -170.796 (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: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1188.959403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.959403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.445498 (E_RNA) where: Base-Base interactions energy: -600.127 where: short stacking energy: -285.385 Base-Backbone interact. energy: 3.749 local terms energy: -411.067014 where: bonds (distance) C4'-P energy: -93.139 bonds (distance) P-C4' energy: -116.554 flat angles C4'-P-C4' energy: -108.697 flat angles P-C4'-P energy: -61.588 tors. eta vs tors. theta energy: -31.089 Dist. restrs. and SS energy: -181.514 (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: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -2431.880056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.880056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.749372 (E_RNA) where: Base-Base interactions energy: -1456.216 where: short stacking energy: -702.930 Base-Backbone interact. energy: -3.850 local terms energy: -784.683802 where: bonds (distance) C4'-P energy: -137.304 bonds (distance) P-C4' energy: -144.377 flat angles C4'-P-C4' energy: -172.466 flat angles P-C4'-P energy: -113.069 tors. eta vs tors. theta energy: -217.468 Dist. restrs. and SS energy: -187.131 (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: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -2317.607627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.607627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.228488 (E_RNA) where: Base-Base interactions energy: -1368.982 where: short stacking energy: -640.971 Base-Backbone interact. energy: -1.992 local terms energy: -771.254585 where: bonds (distance) C4'-P energy: -147.364 bonds (distance) P-C4' energy: -138.202 flat angles C4'-P-C4' energy: -167.145 flat angles P-C4'-P energy: -115.832 tors. eta vs tors. theta energy: -202.711 Dist. restrs. and SS energy: -175.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -2190.270880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.270880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.862562 (E_RNA) where: Base-Base interactions energy: -1294.245 where: short stacking energy: -601.016 Base-Backbone interact. energy: 3.493 local terms energy: -719.110542 where: bonds (distance) C4'-P energy: -118.189 bonds (distance) P-C4' energy: -151.564 flat angles C4'-P-C4' energy: -166.678 flat angles P-C4'-P energy: -101.477 tors. eta vs tors. theta energy: -181.202 Dist. restrs. and SS energy: -180.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -2097.218996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.218996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.322138 (E_RNA) where: Base-Base interactions energy: -1205.973 where: short stacking energy: -590.808 Base-Backbone interact. energy: -2.356 local terms energy: -712.993842 where: bonds (distance) C4'-P energy: -134.495 bonds (distance) P-C4' energy: -136.155 flat angles C4'-P-C4' energy: -158.747 flat angles P-C4'-P energy: -97.439 tors. eta vs tors. theta energy: -186.159 Dist. restrs. and SS energy: -175.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1900.652669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.652669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.374217 (E_RNA) where: Base-Base interactions energy: -1117.746 where: short stacking energy: -486.779 Base-Backbone interact. energy: -0.817 local terms energy: -617.810970 where: bonds (distance) C4'-P energy: -126.250 bonds (distance) P-C4' energy: -119.206 flat angles C4'-P-C4' energy: -132.195 flat angles P-C4'-P energy: -91.006 tors. eta vs tors. theta energy: -149.155 Dist. restrs. and SS energy: -164.278 (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: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1718.988414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.988414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.812812 (E_RNA) where: Base-Base interactions energy: -974.259 where: short stacking energy: -458.774 Base-Backbone interact. energy: -2.027 local terms energy: -574.525927 where: bonds (distance) C4'-P energy: -109.661 bonds (distance) P-C4' energy: -130.968 flat angles C4'-P-C4' energy: -126.422 flat angles P-C4'-P energy: -95.421 tors. eta vs tors. theta energy: -112.053 Dist. restrs. and SS energy: -168.176 (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: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1560.473965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.473965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.689625 (E_RNA) where: Base-Base interactions energy: -809.129 where: short stacking energy: -393.876 Base-Backbone interact. energy: 0.251 local terms energy: -563.811574 where: bonds (distance) C4'-P energy: -125.576 bonds (distance) P-C4' energy: -113.818 flat angles C4'-P-C4' energy: -149.053 flat angles P-C4'-P energy: -90.274 tors. eta vs tors. theta energy: -85.090 Dist. restrs. and SS energy: -187.784 (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: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1546.729320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.729320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.645794 (E_RNA) where: Base-Base interactions energy: -837.926 where: short stacking energy: -390.071 Base-Backbone interact. energy: 2.605 local terms energy: -528.325605 where: bonds (distance) C4'-P energy: -118.943 bonds (distance) P-C4' energy: -134.186 flat angles C4'-P-C4' energy: -117.763 flat angles P-C4'-P energy: -77.302 tors. eta vs tors. theta energy: -80.131 Dist. restrs. and SS energy: -183.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1258.120510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.120510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.597250 (E_RNA) where: Base-Base interactions energy: -636.255 where: short stacking energy: -303.552 Base-Backbone interact. energy: -2.037 local terms energy: -450.305187 where: bonds (distance) C4'-P energy: -123.358 bonds (distance) P-C4' energy: -115.541 flat angles C4'-P-C4' energy: -118.763 flat angles P-C4'-P energy: -54.893 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: -169.523 (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: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1199.452719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.452719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.196999 (E_RNA) where: Base-Base interactions energy: -581.306 where: short stacking energy: -284.270 Base-Backbone interact. energy: 2.845 local terms energy: -424.736056 where: bonds (distance) C4'-P energy: -102.541 bonds (distance) P-C4' energy: -113.124 flat angles C4'-P-C4' energy: -103.724 flat angles P-C4'-P energy: -72.069 tors. eta vs tors. theta energy: -33.278 Dist. restrs. and SS energy: -196.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -2433.262868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.262868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.376783 (E_RNA) where: Base-Base interactions energy: -1478.685 where: short stacking energy: -730.117 Base-Backbone interact. energy: -4.063 local terms energy: -769.628851 where: bonds (distance) C4'-P energy: -131.396 bonds (distance) P-C4' energy: -147.546 flat angles C4'-P-C4' energy: -167.679 flat angles P-C4'-P energy: -99.839 tors. eta vs tors. theta energy: -223.168 Dist. restrs. and SS energy: -180.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -2352.152391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.152391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.959311 (E_RNA) where: Base-Base interactions energy: -1403.571 where: short stacking energy: -682.953 Base-Backbone interact. energy: -3.129 local terms energy: -765.258605 where: bonds (distance) C4'-P energy: -133.113 bonds (distance) P-C4' energy: -141.991 flat angles C4'-P-C4' energy: -166.133 flat angles P-C4'-P energy: -115.890 tors. eta vs tors. theta energy: -208.131 Dist. restrs. and SS energy: -180.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -2228.098168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.098168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.483008 (E_RNA) where: Base-Base interactions energy: -1332.518 where: short stacking energy: -629.573 Base-Backbone interact. energy: -3.796 local terms energy: -715.169551 where: bonds (distance) C4'-P energy: -136.608 bonds (distance) P-C4' energy: -141.657 flat angles C4'-P-C4' energy: -151.142 flat angles P-C4'-P energy: -97.604 tors. eta vs tors. theta energy: -188.159 Dist. restrs. and SS energy: -176.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -2080.540763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.540763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.009551 (E_RNA) where: Base-Base interactions energy: -1222.842 where: short stacking energy: -588.140 Base-Backbone interact. energy: -0.551 local terms energy: -667.616521 where: bonds (distance) C4'-P energy: -140.004 bonds (distance) P-C4' energy: -128.253 flat angles C4'-P-C4' energy: -143.926 flat angles P-C4'-P energy: -96.762 tors. eta vs tors. theta energy: -158.671 Dist. restrs. and SS energy: -189.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1918.056141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.056141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.021693 (E_RNA) where: Base-Base interactions energy: -1125.289 where: short stacking energy: -506.108 Base-Backbone interact. energy: 2.525 local terms energy: -635.257727 where: bonds (distance) C4'-P energy: -124.691 bonds (distance) P-C4' energy: -136.147 flat angles C4'-P-C4' energy: -136.274 flat angles P-C4'-P energy: -97.239 tors. eta vs tors. theta energy: -140.907 Dist. restrs. and SS energy: -160.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1739.034021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.034021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.964430 (E_RNA) where: Base-Base interactions energy: -982.001 where: short stacking energy: -475.408 Base-Backbone interact. energy: -0.238 local terms energy: -582.724898 where: bonds (distance) C4'-P energy: -114.111 bonds (distance) P-C4' energy: -136.554 flat angles C4'-P-C4' energy: -126.029 flat angles P-C4'-P energy: -85.782 tors. eta vs tors. theta energy: -120.249 Dist. restrs. and SS energy: -174.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1536.175352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.175352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.815658 (E_RNA) where: Base-Base interactions energy: -834.903 where: short stacking energy: -394.279 Base-Backbone interact. energy: -2.815 local terms energy: -520.097450 where: bonds (distance) C4'-P energy: -122.963 bonds (distance) P-C4' energy: -108.861 flat angles C4'-P-C4' energy: -121.072 flat angles P-C4'-P energy: -76.212 tors. eta vs tors. theta energy: -90.989 Dist. restrs. and SS energy: -178.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1495.304217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.304217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.583741 (E_RNA) where: Base-Base interactions energy: -831.782 where: short stacking energy: -392.834 Base-Backbone interact. energy: -1.231 local terms energy: -476.570297 where: bonds (distance) C4'-P energy: -84.799 bonds (distance) P-C4' energy: -119.079 flat angles C4'-P-C4' energy: -122.988 flat angles P-C4'-P energy: -74.286 tors. eta vs tors. theta energy: -75.419 Dist. restrs. and SS energy: -185.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1239.731370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.731370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.293417 (E_RNA) where: Base-Base interactions energy: -583.788 where: short stacking energy: -278.736 Base-Backbone interact. energy: 0.409 local terms energy: -482.914664 where: bonds (distance) C4'-P energy: -114.713 bonds (distance) P-C4' energy: -137.329 flat angles C4'-P-C4' energy: -122.781 flat angles P-C4'-P energy: -72.667 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: -173.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1185.893983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.893983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.917974 (E_RNA) where: Base-Base interactions energy: -630.480 where: short stacking energy: -282.235 Base-Backbone interact. energy: 7.030 local terms energy: -399.467999 where: bonds (distance) C4'-P energy: -99.232 bonds (distance) P-C4' energy: -105.195 flat angles C4'-P-C4' energy: -96.253 flat angles P-C4'-P energy: -66.455 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: -162.976 (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: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -2431.264894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.264894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.915154 (E_RNA) where: Base-Base interactions energy: -1484.671 where: short stacking energy: -727.363 Base-Backbone interact. energy: -2.208 local terms energy: -760.035561 where: bonds (distance) C4'-P energy: -137.031 bonds (distance) P-C4' energy: -153.047 flat angles C4'-P-C4' energy: -162.657 flat angles P-C4'-P energy: -98.893 tors. eta vs tors. theta energy: -208.407 Dist. restrs. and SS energy: -184.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -2328.609568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.609568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.730611 (E_RNA) where: Base-Base interactions energy: -1390.422 where: short stacking energy: -666.461 Base-Backbone interact. energy: -2.382 local terms energy: -759.926940 where: bonds (distance) C4'-P energy: -127.454 bonds (distance) P-C4' energy: -145.809 flat angles C4'-P-C4' energy: -159.289 flat angles P-C4'-P energy: -113.758 tors. eta vs tors. theta energy: -213.617 Dist. restrs. and SS energy: -175.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -2219.312848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.312848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.226820 (E_RNA) where: Base-Base interactions energy: -1322.264 where: short stacking energy: -611.706 Base-Backbone interact. energy: -3.791 local terms energy: -705.171932 where: bonds (distance) C4'-P energy: -123.585 bonds (distance) P-C4' energy: -149.776 flat angles C4'-P-C4' energy: -155.699 flat angles P-C4'-P energy: -96.820 tors. eta vs tors. theta energy: -179.292 Dist. restrs. and SS energy: -188.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -2015.877741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.877741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.173741 (E_RNA) where: Base-Base interactions energy: -1222.155 where: short stacking energy: -549.951 Base-Backbone interact. energy: 3.935 local terms energy: -641.952854 where: bonds (distance) C4'-P energy: -128.726 bonds (distance) P-C4' energy: -125.775 flat angles C4'-P-C4' energy: -135.449 flat angles P-C4'-P energy: -104.402 tors. eta vs tors. theta energy: -147.601 Dist. restrs. and SS energy: -155.704 (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: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1994.745900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.745900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.043152 (E_RNA) where: Base-Base interactions energy: -1151.262 where: short stacking energy: -524.228 Base-Backbone interact. energy: -4.340 local terms energy: -665.440890 where: bonds (distance) C4'-P energy: -119.925 bonds (distance) P-C4' energy: -130.994 flat angles C4'-P-C4' energy: -163.870 flat angles P-C4'-P energy: -93.604 tors. eta vs tors. theta energy: -157.049 Dist. restrs. and SS energy: -173.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1720.288329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.288329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.955101 (E_RNA) where: Base-Base interactions energy: -968.969 where: short stacking energy: -452.914 Base-Backbone interact. energy: 1.338 local terms energy: -574.323435 where: bonds (distance) C4'-P energy: -114.764 bonds (distance) P-C4' energy: -119.523 flat angles C4'-P-C4' energy: -135.416 flat angles P-C4'-P energy: -84.954 tors. eta vs tors. theta energy: -119.666 Dist. restrs. and SS energy: -178.333 (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: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1599.148410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.148410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.106031 (E_RNA) where: Base-Base interactions energy: -885.345 where: short stacking energy: -425.598 Base-Backbone interact. energy: 0.028 local terms energy: -531.789588 where: bonds (distance) C4'-P energy: -112.750 bonds (distance) P-C4' energy: -133.236 flat angles C4'-P-C4' energy: -121.511 flat angles P-C4'-P energy: -67.285 tors. eta vs tors. theta energy: -97.008 Dist. restrs. and SS energy: -182.042 (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: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1477.421777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.421777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.516681 (E_RNA) where: Base-Base interactions energy: -807.936 where: short stacking energy: -357.027 Base-Backbone interact. energy: -0.260 local terms energy: -471.319968 where: bonds (distance) C4'-P energy: -130.454 bonds (distance) P-C4' energy: -123.943 flat angles C4'-P-C4' energy: -102.799 flat angles P-C4'-P energy: -63.856 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: -197.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1195.718093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.718093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.108660 (E_RNA) where: Base-Base interactions energy: -592.730 where: short stacking energy: -287.485 Base-Backbone interact. energy: -2.532 local terms energy: -410.846373 where: bonds (distance) C4'-P energy: -103.376 bonds (distance) P-C4' energy: -119.997 flat angles C4'-P-C4' energy: -121.676 flat angles P-C4'-P energy: -59.934 tors. eta vs tors. theta energy: -5.863 Dist. restrs. and SS energy: -189.609 (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: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1207.457529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.457529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.329350 (E_RNA) where: Base-Base interactions energy: -620.274 where: short stacking energy: -280.583 Base-Backbone interact. energy: -5.034 local terms energy: -413.021222 where: bonds (distance) C4'-P energy: -110.978 bonds (distance) P-C4' energy: -125.268 flat angles C4'-P-C4' energy: -97.111 flat angles P-C4'-P energy: -61.928 tors. eta vs tors. theta energy: -17.737 Dist. restrs. and SS energy: -169.128 (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: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -2466.555932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.555932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.869706 (E_RNA) where: Base-Base interactions energy: -1519.989 where: short stacking energy: -702.984 Base-Backbone interact. energy: -2.294 local terms energy: -772.586597 where: bonds (distance) C4'-P energy: -145.782 bonds (distance) P-C4' energy: -139.680 flat angles C4'-P-C4' energy: -163.960 flat angles P-C4'-P energy: -113.529 tors. eta vs tors. theta energy: -209.636 Dist. restrs. and SS energy: -171.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -2267.919707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.919707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.179411 (E_RNA) where: Base-Base interactions energy: -1334.002 where: short stacking energy: -634.018 Base-Backbone interact. energy: 0.273 local terms energy: -760.450388 where: bonds (distance) C4'-P energy: -147.813 bonds (distance) P-C4' energy: -147.360 flat angles C4'-P-C4' energy: -172.226 flat angles P-C4'-P energy: -99.658 tors. eta vs tors. theta energy: -193.394 Dist. restrs. and SS energy: -173.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -2182.604964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.604964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.722175 (E_RNA) where: Base-Base interactions energy: -1261.984 where: short stacking energy: -616.134 Base-Backbone interact. energy: -2.892 local terms energy: -740.846724 where: bonds (distance) C4'-P energy: -147.503 bonds (distance) P-C4' energy: -145.104 flat angles C4'-P-C4' energy: -148.832 flat angles P-C4'-P energy: -98.964 tors. eta vs tors. theta energy: -200.445 Dist. restrs. and SS energy: -176.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -2083.082846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.082846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.475006 (E_RNA) where: Base-Base interactions energy: -1250.987 where: short stacking energy: -581.174 Base-Backbone interact. energy: -1.859 local terms energy: -665.628643 where: bonds (distance) C4'-P energy: -123.442 bonds (distance) P-C4' energy: -127.815 flat angles C4'-P-C4' energy: -148.909 flat angles P-C4'-P energy: -93.115 tors. eta vs tors. theta energy: -172.347 Dist. restrs. and SS energy: -164.608 (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: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1931.001606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.001606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.205307 (E_RNA) where: Base-Base interactions energy: -1103.496 where: short stacking energy: -521.199 Base-Backbone interact. energy: -1.145 local terms energy: -644.564083 where: bonds (distance) C4'-P energy: -131.364 bonds (distance) P-C4' energy: -131.865 flat angles C4'-P-C4' energy: -136.718 flat angles P-C4'-P energy: -88.932 tors. eta vs tors. theta energy: -155.684 Dist. restrs. and SS energy: -181.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1731.654737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.654737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.876771 (E_RNA) where: Base-Base interactions energy: -990.522 where: short stacking energy: -488.356 Base-Backbone interact. energy: -0.568 local terms energy: -565.786606 where: bonds (distance) C4'-P energy: -110.783 bonds (distance) P-C4' energy: -125.640 flat angles C4'-P-C4' energy: -129.699 flat angles P-C4'-P energy: -68.093 tors. eta vs tors. theta energy: -131.571 Dist. restrs. and SS energy: -174.778 (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: 122 Temperature: 1.200000 Total energy: -1615.721724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.721724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.235542 (E_RNA) where: Base-Base interactions energy: -895.023 where: short stacking energy: -427.542 Base-Backbone interact. energy: 0.746 local terms energy: -553.957646 where: bonds (distance) C4'-P energy: -109.285 bonds (distance) P-C4' energy: -128.714 flat angles C4'-P-C4' energy: -139.783 flat angles P-C4'-P energy: -80.716 tors. eta vs tors. theta energy: -95.460 Dist. restrs. and SS energy: -167.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1466.835794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.835794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.394494 (E_RNA) where: Base-Base interactions energy: -765.444 where: short stacking energy: -354.017 Base-Backbone interact. energy: -0.182 local terms energy: -521.768722 where: bonds (distance) C4'-P energy: -142.489 bonds (distance) P-C4' energy: -134.339 flat angles C4'-P-C4' energy: -122.911 flat angles P-C4'-P energy: -56.930 tors. eta vs tors. theta energy: -65.099 Dist. restrs. and SS energy: -179.441 (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: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1304.979934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.979934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.537065 (E_RNA) where: Base-Base interactions energy: -679.785 where: short stacking energy: -305.471 Base-Backbone interact. energy: -0.140 local terms energy: -443.612999 where: bonds (distance) C4'-P energy: -115.821 bonds (distance) P-C4' energy: -127.866 flat angles C4'-P-C4' energy: -108.513 flat angles P-C4'-P energy: -53.162 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: -181.443 (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: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1188.739754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.739754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.796312 (E_RNA) where: Base-Base interactions energy: -625.662 where: short stacking energy: -312.054 Base-Backbone interact. energy: -0.687 local terms energy: -384.447478 where: bonds (distance) C4'-P energy: -114.919 bonds (distance) P-C4' energy: -117.086 flat angles C4'-P-C4' energy: -99.489 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: -177.943 (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: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -2462.865121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.865121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.941198 (E_RNA) where: Base-Base interactions energy: -1490.007 where: short stacking energy: -713.770 Base-Backbone interact. energy: -0.917 local terms energy: -786.016857 where: bonds (distance) C4'-P energy: -158.685 bonds (distance) P-C4' energy: -131.045 flat angles C4'-P-C4' energy: -173.562 flat angles P-C4'-P energy: -101.578 tors. eta vs tors. theta energy: -221.146 Dist. restrs. and SS energy: -185.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -2307.376038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.376038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.006434 (E_RNA) where: Base-Base interactions energy: -1388.373 where: short stacking energy: -664.527 Base-Backbone interact. energy: -2.855 local terms energy: -747.778242 where: bonds (distance) C4'-P energy: -142.150 bonds (distance) P-C4' energy: -137.989 flat angles C4'-P-C4' energy: -157.995 flat angles P-C4'-P energy: -108.334 tors. eta vs tors. theta energy: -201.310 Dist. restrs. and SS energy: -168.370 (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: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -2197.602584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.602584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.352712 (E_RNA) where: Base-Base interactions energy: -1321.579 where: short stacking energy: -614.635 Base-Backbone interact. energy: 2.161 local terms energy: -699.935055 where: bonds (distance) C4'-P energy: -135.373 bonds (distance) P-C4' energy: -133.065 flat angles C4'-P-C4' energy: -151.790 flat angles P-C4'-P energy: -99.042 tors. eta vs tors. theta energy: -180.665 Dist. restrs. and SS energy: -178.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1997.219463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.219463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.500537 (E_RNA) where: Base-Base interactions energy: -1146.911 where: short stacking energy: -555.124 Base-Backbone interact. energy: -3.420 local terms energy: -679.169308 where: bonds (distance) C4'-P energy: -141.881 bonds (distance) P-C4' energy: -132.723 flat angles C4'-P-C4' energy: -153.814 flat angles P-C4'-P energy: -96.105 tors. eta vs tors. theta energy: -154.647 Dist. restrs. and SS energy: -167.719 (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: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1888.500322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.500322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.303688 (E_RNA) where: Base-Base interactions energy: -1068.317 where: short stacking energy: -495.762 Base-Backbone interact. energy: 1.113 local terms energy: -641.099520 where: bonds (distance) C4'-P energy: -123.329 bonds (distance) P-C4' energy: -139.630 flat angles C4'-P-C4' energy: -144.650 flat angles P-C4'-P energy: -94.404 tors. eta vs tors. theta energy: -139.086 Dist. restrs. and SS energy: -180.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1747.589465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.589465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.385927 (E_RNA) where: Base-Base interactions energy: -974.055 where: short stacking energy: -449.464 Base-Backbone interact. energy: 6.340 local terms energy: -602.670684 where: bonds (distance) C4'-P energy: -128.941 bonds (distance) P-C4' energy: -133.593 flat angles C4'-P-C4' energy: -156.127 flat angles P-C4'-P energy: -61.675 tors. eta vs tors. theta energy: -122.336 Dist. restrs. and SS energy: -177.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1644.397809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.397809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.460378 (E_RNA) where: Base-Base interactions energy: -924.748 where: short stacking energy: -460.379 Base-Backbone interact. energy: 1.759 local terms energy: -545.471507 where: bonds (distance) C4'-P energy: -118.494 bonds (distance) P-C4' energy: -122.039 flat angles C4'-P-C4' energy: -137.552 flat angles P-C4'-P energy: -69.407 tors. eta vs tors. theta energy: -97.980 Dist. restrs. and SS energy: -175.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1461.298057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.298057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.546111 (E_RNA) where: Base-Base interactions energy: -781.570 where: short stacking energy: -359.155 Base-Backbone interact. energy: 0.717 local terms energy: -488.693364 where: bonds (distance) C4'-P energy: -120.740 bonds (distance) P-C4' energy: -126.130 flat angles C4'-P-C4' energy: -114.171 flat angles P-C4'-P energy: -62.998 tors. eta vs tors. theta energy: -64.654 Dist. restrs. and SS energy: -191.752 (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: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1277.063367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.063367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.807415 (E_RNA) where: Base-Base interactions energy: -647.238 where: short stacking energy: -329.078 Base-Backbone interact. energy: -2.356 local terms energy: -461.213242 where: bonds (distance) C4'-P energy: -110.519 bonds (distance) P-C4' energy: -109.953 flat angles C4'-P-C4' energy: -116.908 flat angles P-C4'-P energy: -65.534 tors. eta vs tors. theta energy: -58.300 Dist. restrs. and SS energy: -166.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1150.465421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.465421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.216588 (E_RNA) where: Base-Base interactions energy: -561.301 where: short stacking energy: -257.444 Base-Backbone interact. energy: -0.136 local terms energy: -416.779882 where: bonds (distance) C4'-P energy: -115.583 bonds (distance) P-C4' energy: -127.385 flat angles C4'-P-C4' energy: -95.480 flat angles P-C4'-P energy: -64.182 tors. eta vs tors. theta energy: -14.149 Dist. restrs. and SS energy: -172.249 (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: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -2463.512731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.512731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.828092 (E_RNA) where: Base-Base interactions energy: -1496.401 where: short stacking energy: -721.966 Base-Backbone interact. energy: 1.865 local terms energy: -782.291488 where: bonds (distance) C4'-P energy: -130.051 bonds (distance) P-C4' energy: -153.690 flat angles C4'-P-C4' energy: -164.122 flat angles P-C4'-P energy: -110.685 tors. eta vs tors. theta energy: -223.743 Dist. restrs. and SS energy: -186.685 (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: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -2340.369586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.369586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.530314 (E_RNA) where: Base-Base interactions energy: -1394.125 where: short stacking energy: -663.554 Base-Backbone interact. energy: -5.145 local terms energy: -771.259561 where: bonds (distance) C4'-P energy: -129.298 bonds (distance) P-C4' energy: -155.367 flat angles C4'-P-C4' energy: -165.556 flat angles P-C4'-P energy: -110.417 tors. eta vs tors. theta energy: -210.621 Dist. restrs. and SS energy: -169.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -2154.985313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.985313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.651890 (E_RNA) where: Base-Base interactions energy: -1286.229 where: short stacking energy: -573.311 Base-Backbone interact. energy: 2.954 local terms energy: -693.376855 where: bonds (distance) C4'-P energy: -133.317 bonds (distance) P-C4' energy: -132.027 flat angles C4'-P-C4' energy: -157.861 flat angles P-C4'-P energy: -96.135 tors. eta vs tors. theta energy: -174.037 Dist. restrs. and SS energy: -178.333 (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: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -2024.679855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.679855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.909142 (E_RNA) where: Base-Base interactions energy: -1168.214 where: short stacking energy: -541.758 Base-Backbone interact. energy: 2.543 local terms energy: -702.237844 where: bonds (distance) C4'-P energy: -149.605 bonds (distance) P-C4' energy: -140.704 flat angles C4'-P-C4' energy: -144.435 flat angles P-C4'-P energy: -115.632 tors. eta vs tors. theta energy: -151.861 Dist. restrs. and SS energy: -156.771 (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: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1909.181853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.181853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.867334 (E_RNA) where: Base-Base interactions energy: -1072.891 where: short stacking energy: -487.897 Base-Backbone interact. energy: -0.497 local terms energy: -653.479737 where: bonds (distance) C4'-P energy: -143.703 bonds (distance) P-C4' energy: -143.810 flat angles C4'-P-C4' energy: -150.983 flat angles P-C4'-P energy: -90.941 tors. eta vs tors. theta energy: -124.042 Dist. restrs. and SS energy: -182.315 (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: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1745.838965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.838965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.391149 (E_RNA) where: Base-Base interactions energy: -986.800 where: short stacking energy: -459.133 Base-Backbone interact. energy: -0.312 local terms energy: -583.279159 where: bonds (distance) C4'-P energy: -110.388 bonds (distance) P-C4' energy: -143.896 flat angles C4'-P-C4' energy: -137.846 flat angles P-C4'-P energy: -81.707 tors. eta vs tors. theta energy: -109.441 Dist. restrs. and SS energy: -175.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1620.086478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.086478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.360389 (E_RNA) where: Base-Base interactions energy: -903.120 where: short stacking energy: -400.714 Base-Backbone interact. energy: 0.020 local terms energy: -529.260556 where: bonds (distance) C4'-P energy: -126.914 bonds (distance) P-C4' energy: -120.565 flat angles C4'-P-C4' energy: -133.890 flat angles P-C4'-P energy: -74.679 tors. eta vs tors. theta energy: -73.213 Dist. restrs. and SS energy: -187.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1443.464232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.464232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.400755 (E_RNA) where: Base-Base interactions energy: -764.185 where: short stacking energy: -344.005 Base-Backbone interact. energy: 2.372 local terms energy: -499.588499 where: bonds (distance) C4'-P energy: -109.109 bonds (distance) P-C4' energy: -128.143 flat angles C4'-P-C4' energy: -120.170 flat angles P-C4'-P energy: -73.188 tors. eta vs tors. theta energy: -68.979 Dist. restrs. and SS energy: -182.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1305.297379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.297379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.750950 (E_RNA) where: Base-Base interactions energy: -645.830 where: short stacking energy: -310.402 Base-Backbone interact. energy: -4.791 local terms energy: -479.130363 where: bonds (distance) C4'-P energy: -116.188 bonds (distance) P-C4' energy: -140.720 flat angles C4'-P-C4' energy: -109.089 flat angles P-C4'-P energy: -57.876 tors. eta vs tors. theta energy: -55.257 Dist. restrs. and SS energy: -175.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1137.610798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.610798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.078682 (E_RNA) where: Base-Base interactions energy: -525.768 where: short stacking energy: -241.527 Base-Backbone interact. energy: -2.852 local terms energy: -419.458474 where: bonds (distance) C4'-P energy: -121.301 bonds (distance) P-C4' energy: -123.481 flat angles C4'-P-C4' energy: -95.965 flat angles P-C4'-P energy: -45.534 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: -189.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -2446.037554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.037554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.010506 (E_RNA) where: Base-Base interactions energy: -1493.680 where: short stacking energy: -723.170 Base-Backbone interact. energy: -0.813 local terms energy: -766.517491 where: bonds (distance) C4'-P energy: -136.276 bonds (distance) P-C4' energy: -141.534 flat angles C4'-P-C4' energy: -159.385 flat angles P-C4'-P energy: -107.106 tors. eta vs tors. theta energy: -222.216 Dist. restrs. and SS energy: -185.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -2348.200213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.200213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.013541 (E_RNA) where: Base-Base interactions energy: -1410.885 where: short stacking energy: -664.867 Base-Backbone interact. energy: -3.535 local terms energy: -764.593278 where: bonds (distance) C4'-P energy: -142.470 bonds (distance) P-C4' energy: -140.850 flat angles C4'-P-C4' energy: -160.629 flat angles P-C4'-P energy: -122.153 tors. eta vs tors. theta energy: -198.492 Dist. restrs. and SS energy: -169.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -2259.466714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.466714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.444821 (E_RNA) where: Base-Base interactions energy: -1352.372 where: short stacking energy: -622.273 Base-Backbone interact. energy: 5.422 local terms energy: -723.494961 where: bonds (distance) C4'-P energy: -132.295 bonds (distance) P-C4' energy: -158.535 flat angles C4'-P-C4' energy: -164.773 flat angles P-C4'-P energy: -88.210 tors. eta vs tors. theta energy: -179.682 Dist. restrs. and SS energy: -189.022 (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: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -2034.264145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.264145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.477879 (E_RNA) where: Base-Base interactions energy: -1161.038 where: short stacking energy: -540.369 Base-Backbone interact. energy: -3.325 local terms energy: -708.114509 where: bonds (distance) C4'-P energy: -138.649 bonds (distance) P-C4' energy: -141.925 flat angles C4'-P-C4' energy: -159.481 flat angles P-C4'-P energy: -103.253 tors. eta vs tors. theta energy: -164.806 Dist. restrs. and SS energy: -161.786 (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: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1923.839908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.839908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.878331 (E_RNA) where: Base-Base interactions energy: -1109.340 where: short stacking energy: -499.524 Base-Backbone interact. energy: -3.907 local terms energy: -630.631084 where: bonds (distance) C4'-P energy: -126.117 bonds (distance) P-C4' energy: -136.673 flat angles C4'-P-C4' energy: -156.878 flat angles P-C4'-P energy: -82.295 tors. eta vs tors. theta energy: -128.668 Dist. restrs. and SS energy: -179.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1750.085219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.085219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.649616 (E_RNA) where: Base-Base interactions energy: -986.316 where: short stacking energy: -485.035 Base-Backbone interact. energy: -3.461 local terms energy: -590.872234 where: bonds (distance) C4'-P energy: -116.083 bonds (distance) P-C4' energy: -125.688 flat angles C4'-P-C4' energy: -136.434 flat angles P-C4'-P energy: -91.945 tors. eta vs tors. theta energy: -120.722 Dist. restrs. and SS energy: -169.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1584.150163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.150163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.379146 (E_RNA) where: Base-Base interactions energy: -872.337 where: short stacking energy: -379.915 Base-Backbone interact. energy: -2.970 local terms energy: -519.072746 where: bonds (distance) C4'-P energy: -123.390 bonds (distance) P-C4' energy: -113.258 flat angles C4'-P-C4' energy: -134.015 flat angles P-C4'-P energy: -72.388 tors. eta vs tors. theta energy: -76.022 Dist. restrs. and SS energy: -189.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1455.367705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.367705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.845019 (E_RNA) where: Base-Base interactions energy: -784.507 where: short stacking energy: -385.551 Base-Backbone interact. energy: -0.743 local terms energy: -492.594396 where: bonds (distance) C4'-P energy: -116.910 bonds (distance) P-C4' energy: -114.772 flat angles C4'-P-C4' energy: -114.008 flat angles P-C4'-P energy: -70.909 tors. eta vs tors. theta energy: -75.996 Dist. restrs. and SS energy: -177.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1271.639064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.639064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.365590 (E_RNA) where: Base-Base interactions energy: -638.729 where: short stacking energy: -298.189 Base-Backbone interact. energy: -1.711 local terms energy: -455.925198 where: bonds (distance) C4'-P energy: -105.183 bonds (distance) P-C4' energy: -123.043 flat angles C4'-P-C4' energy: -127.295 flat angles P-C4'-P energy: -56.475 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: -175.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1216.578195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.578195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.486247 (E_RNA) where: Base-Base interactions energy: -631.491 where: short stacking energy: -283.104 Base-Backbone interact. energy: 8.071 local terms energy: -419.066145 where: bonds (distance) C4'-P energy: -102.808 bonds (distance) P-C4' energy: -122.333 flat angles C4'-P-C4' energy: -117.751 flat angles P-C4'-P energy: -53.526 tors. eta vs tors. theta energy: -22.649 Dist. restrs. and SS energy: -174.092 (S_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: 126 Temperature: 0.900000 Total energy: -2467.094442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.094442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.712289 (E_RNA) where: Base-Base interactions energy: -1489.665 where: short stacking energy: -728.696 Base-Backbone interact. energy: -2.616 local terms energy: -791.432072 where: bonds (distance) C4'-P energy: -136.397 bonds (distance) P-C4' energy: -154.033 flat angles C4'-P-C4' energy: -167.132 flat angles P-C4'-P energy: -119.070 tors. eta vs tors. theta energy: -214.800 Dist. restrs. and SS energy: -183.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -2331.214220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.214220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.110992 (E_RNA) where: Base-Base interactions energy: -1390.736 where: short stacking energy: -655.845 Base-Backbone interact. energy: -0.346 local terms energy: -770.028871 where: bonds (distance) C4'-P energy: -160.615 bonds (distance) P-C4' energy: -137.954 flat angles C4'-P-C4' energy: -172.339 flat angles P-C4'-P energy: -99.449 tors. eta vs tors. theta energy: -199.672 Dist. restrs. and SS energy: -170.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -2238.173736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.173736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.461302 (E_RNA) where: Base-Base interactions energy: -1343.064 where: short stacking energy: -612.130 Base-Backbone interact. energy: -1.424 local terms energy: -706.973114 where: bonds (distance) C4'-P energy: -129.110 bonds (distance) P-C4' energy: -145.900 flat angles C4'-P-C4' energy: -158.469 flat angles P-C4'-P energy: -95.116 tors. eta vs tors. theta energy: -178.377 Dist. restrs. and SS energy: -186.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -2002.922099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.922099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.814623 (E_RNA) where: Base-Base interactions energy: -1176.062 where: short stacking energy: -515.553 Base-Backbone interact. energy: -1.598 local terms energy: -660.154630 where: bonds (distance) C4'-P energy: -140.426 bonds (distance) P-C4' energy: -127.727 flat angles C4'-P-C4' energy: -134.266 flat angles P-C4'-P energy: -110.606 tors. eta vs tors. theta energy: -147.129 Dist. restrs. and SS energy: -165.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1878.620532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.620532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.696435 (E_RNA) where: Base-Base interactions energy: -1063.521 where: short stacking energy: -515.387 Base-Backbone interact. energy: -0.479 local terms energy: -631.696137 where: bonds (distance) C4'-P energy: -123.521 bonds (distance) P-C4' energy: -139.175 flat angles C4'-P-C4' energy: -131.546 flat angles P-C4'-P energy: -101.998 tors. eta vs tors. theta energy: -135.456 Dist. restrs. and SS energy: -182.924 (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: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1796.053988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.053988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.734349 (E_RNA) where: Base-Base interactions energy: -1006.106 where: short stacking energy: -487.512 Base-Backbone interact. energy: -5.250 local terms energy: -616.378253 where: bonds (distance) C4'-P energy: -130.105 bonds (distance) P-C4' energy: -130.239 flat angles C4'-P-C4' energy: -140.537 flat angles P-C4'-P energy: -79.613 tors. eta vs tors. theta energy: -135.885 Dist. restrs. and SS energy: -168.320 (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: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1566.353586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.353586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.157084 (E_RNA) where: Base-Base interactions energy: -831.049 where: short stacking energy: -358.063 Base-Backbone interact. energy: -3.414 local terms energy: -545.694674 where: bonds (distance) C4'-P energy: -115.719 bonds (distance) P-C4' energy: -139.097 flat angles C4'-P-C4' energy: -144.860 flat angles P-C4'-P energy: -75.205 tors. eta vs tors. theta energy: -70.814 Dist. restrs. and SS energy: -186.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1495.439248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.439248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.789240 (E_RNA) where: Base-Base interactions energy: -804.949 where: short stacking energy: -360.024 Base-Backbone interact. energy: -1.117 local terms energy: -511.723358 where: bonds (distance) C4'-P energy: -134.968 bonds (distance) P-C4' energy: -119.265 flat angles C4'-P-C4' energy: -112.754 flat angles P-C4'-P energy: -72.406 tors. eta vs tors. theta energy: -72.330 Dist. restrs. and SS energy: -177.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1243.938062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.938062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.233163 (E_RNA) where: Base-Base interactions energy: -614.938 where: short stacking energy: -277.727 Base-Backbone interact. energy: 0.274 local terms energy: -440.569285 where: bonds (distance) C4'-P energy: -104.901 bonds (distance) P-C4' energy: -119.717 flat angles C4'-P-C4' energy: -124.490 flat angles P-C4'-P energy: -67.328 tors. eta vs tors. theta energy: -24.133 Dist. restrs. and SS energy: -188.705 (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: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1201.183321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.183321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.410742 (E_RNA) where: Base-Base interactions energy: -568.356 where: short stacking energy: -266.465 Base-Backbone interact. energy: -0.756 local terms energy: -452.298432 where: bonds (distance) C4'-P energy: -129.786 bonds (distance) P-C4' energy: -108.626 flat angles C4'-P-C4' energy: -90.923 flat angles P-C4'-P energy: -82.325 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: -179.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -2450.490483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.490483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.316515 (E_RNA) where: Base-Base interactions energy: -1488.456 where: short stacking energy: -710.881 Base-Backbone interact. energy: -1.072 local terms energy: -772.787865 where: bonds (distance) C4'-P energy: -133.702 bonds (distance) P-C4' energy: -148.790 flat angles C4'-P-C4' energy: -169.455 flat angles P-C4'-P energy: -111.060 tors. eta vs tors. theta energy: -209.781 Dist. restrs. and SS energy: -188.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -2313.914441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.914441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.172735 (E_RNA) where: Base-Base interactions energy: -1408.802 where: short stacking energy: -658.485 Base-Backbone interact. energy: -0.953 local terms energy: -736.417611 where: bonds (distance) C4'-P energy: -141.311 bonds (distance) P-C4' energy: -139.144 flat angles C4'-P-C4' energy: -156.144 flat angles P-C4'-P energy: -109.840 tors. eta vs tors. theta energy: -189.978 Dist. restrs. and SS energy: -167.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -2248.009947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.009947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.821223 (E_RNA) where: Base-Base interactions energy: -1361.484 where: short stacking energy: -596.193 Base-Backbone interact. energy: -4.404 local terms energy: -701.933413 where: bonds (distance) C4'-P energy: -139.008 bonds (distance) P-C4' energy: -144.285 flat angles C4'-P-C4' energy: -139.071 flat angles P-C4'-P energy: -102.584 tors. eta vs tors. theta energy: -176.985 Dist. restrs. and SS energy: -180.189 (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: 127 Temperature: 1.050000 Total energy: -2091.204063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.204063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.737623 (E_RNA) where: Base-Base interactions energy: -1259.878 where: short stacking energy: -598.714 Base-Backbone interact. energy: 0.166 local terms energy: -666.025685 where: bonds (distance) C4'-P energy: -116.796 bonds (distance) P-C4' energy: -116.437 flat angles C4'-P-C4' energy: -153.753 flat angles P-C4'-P energy: -104.317 tors. eta vs tors. theta energy: -174.722 Dist. restrs. and SS energy: -165.466 (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: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1888.742801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.742801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.535637 (E_RNA) where: Base-Base interactions energy: -1098.665 where: short stacking energy: -498.562 Base-Backbone interact. energy: -2.460 local terms energy: -610.411464 where: bonds (distance) C4'-P energy: -132.191 bonds (distance) P-C4' energy: -133.613 flat angles C4'-P-C4' energy: -135.880 flat angles P-C4'-P energy: -76.824 tors. eta vs tors. theta energy: -131.904 Dist. restrs. and SS energy: -177.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1840.341098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.341098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.939523 (E_RNA) where: Base-Base interactions energy: -1080.576 where: short stacking energy: -507.890 Base-Backbone interact. energy: 4.043 local terms energy: -595.406683 where: bonds (distance) C4'-P energy: -132.876 bonds (distance) P-C4' energy: -124.647 flat angles C4'-P-C4' energy: -137.069 flat angles P-C4'-P energy: -78.048 tors. eta vs tors. theta energy: -122.767 Dist. restrs. and SS energy: -168.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1575.019464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.019464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.182314 (E_RNA) where: Base-Base interactions energy: -842.638 where: short stacking energy: -393.743 Base-Backbone interact. energy: 2.877 local terms energy: -551.421575 where: bonds (distance) C4'-P energy: -125.384 bonds (distance) P-C4' energy: -141.095 flat angles C4'-P-C4' energy: -140.832 flat angles P-C4'-P energy: -62.227 tors. eta vs tors. theta energy: -81.885 Dist. restrs. and SS energy: -183.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1441.180559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.180559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.618911 (E_RNA) where: Base-Base interactions energy: -784.574 where: short stacking energy: -369.886 Base-Backbone interact. energy: 2.600 local terms energy: -474.644923 where: bonds (distance) C4'-P energy: -130.634 bonds (distance) P-C4' energy: -115.952 flat angles C4'-P-C4' energy: -104.397 flat angles P-C4'-P energy: -58.701 tors. eta vs tors. theta energy: -64.962 Dist. restrs. and SS energy: -184.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1233.688822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.688822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.940086 (E_RNA) where: Base-Base interactions energy: -616.929 where: short stacking energy: -296.657 Base-Backbone interact. energy: 2.975 local terms energy: -440.986580 where: bonds (distance) C4'-P energy: -113.369 bonds (distance) P-C4' energy: -101.849 flat angles C4'-P-C4' energy: -119.016 flat angles P-C4'-P energy: -68.594 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: -178.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1191.737453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.737453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.793065 (E_RNA) where: Base-Base interactions energy: -614.238 where: short stacking energy: -282.372 Base-Backbone interact. energy: 8.529 local terms energy: -402.084029 where: bonds (distance) C4'-P energy: -111.073 bonds (distance) P-C4' energy: -115.617 flat angles C4'-P-C4' energy: -95.889 flat angles P-C4'-P energy: -68.084 tors. eta vs tors. theta energy: -11.421 Dist. restrs. and SS energy: -183.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -2485.771970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.771970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.057261 (E_RNA) where: Base-Base interactions energy: -1512.805 where: short stacking energy: -752.768 Base-Backbone interact. energy: 0.435 local terms energy: -790.687447 where: bonds (distance) C4'-P energy: -150.842 bonds (distance) P-C4' energy: -129.829 flat angles C4'-P-C4' energy: -169.576 flat angles P-C4'-P energy: -120.878 tors. eta vs tors. theta energy: -219.563 Dist. restrs. and SS energy: -182.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -2340.389019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.389019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.355896 (E_RNA) where: Base-Base interactions energy: -1395.540 where: short stacking energy: -671.064 Base-Backbone interact. energy: -4.541 local terms energy: -771.274612 where: bonds (distance) C4'-P energy: -142.506 bonds (distance) P-C4' energy: -139.782 flat angles C4'-P-C4' energy: -161.744 flat angles P-C4'-P energy: -121.746 tors. eta vs tors. theta energy: -205.497 Dist. restrs. and SS energy: -169.033 (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: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -2201.425073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.425073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.833595 (E_RNA) where: Base-Base interactions energy: -1316.327 where: short stacking energy: -597.901 Base-Backbone interact. energy: -0.575 local terms energy: -698.930704 where: bonds (distance) C4'-P energy: -142.134 bonds (distance) P-C4' energy: -143.762 flat angles C4'-P-C4' energy: -138.727 flat angles P-C4'-P energy: -107.580 tors. eta vs tors. theta energy: -166.728 Dist. restrs. and SS energy: -185.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -2048.420211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.420211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.271888 (E_RNA) where: Base-Base interactions energy: -1207.144 where: short stacking energy: -583.925 Base-Backbone interact. energy: 7.909 local terms energy: -688.036830 where: bonds (distance) C4'-P energy: -141.065 bonds (distance) P-C4' energy: -124.615 flat angles C4'-P-C4' energy: -143.888 flat angles P-C4'-P energy: -109.007 tors. eta vs tors. theta energy: -169.461 Dist. restrs. and SS energy: -161.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1864.839469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.839469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.461462 (E_RNA) where: Base-Base interactions energy: -1034.292 where: short stacking energy: -509.534 Base-Backbone interact. energy: -2.364 local terms energy: -644.805447 where: bonds (distance) C4'-P energy: -134.027 bonds (distance) P-C4' energy: -140.981 flat angles C4'-P-C4' energy: -137.187 flat angles P-C4'-P energy: -95.509 tors. eta vs tors. theta energy: -137.102 Dist. restrs. and SS energy: -183.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1784.915560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.915560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.238250 (E_RNA) where: Base-Base interactions energy: -992.656 where: short stacking energy: -457.496 Base-Backbone interact. energy: -0.492 local terms energy: -610.090434 where: bonds (distance) C4'-P energy: -136.925 bonds (distance) P-C4' energy: -120.871 flat angles C4'-P-C4' energy: -126.504 flat angles P-C4'-P energy: -91.253 tors. eta vs tors. theta energy: -134.537 Dist. restrs. and SS energy: -181.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1540.678358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.678358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.531893 (E_RNA) where: Base-Base interactions energy: -856.353 where: short stacking energy: -401.813 Base-Backbone interact. energy: -0.816 local terms energy: -516.362473 where: bonds (distance) C4'-P energy: -114.032 bonds (distance) P-C4' energy: -129.580 flat angles C4'-P-C4' energy: -135.158 flat angles P-C4'-P energy: -63.443 tors. eta vs tors. theta energy: -74.150 Dist. restrs. and SS energy: -167.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1423.444621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.444621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.283219 (E_RNA) where: Base-Base interactions energy: -744.137 where: short stacking energy: -338.272 Base-Backbone interact. energy: -2.029 local terms energy: -492.117379 where: bonds (distance) C4'-P energy: -94.769 bonds (distance) P-C4' energy: -131.763 flat angles C4'-P-C4' energy: -128.988 flat angles P-C4'-P energy: -78.613 tors. eta vs tors. theta energy: -57.985 Dist. restrs. and SS energy: -185.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1231.255006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.255006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.252490 (E_RNA) where: Base-Base interactions energy: -605.605 where: short stacking energy: -306.823 Base-Backbone interact. energy: -1.086 local terms energy: -453.561271 where: bonds (distance) C4'-P energy: -122.885 bonds (distance) P-C4' energy: -115.195 flat angles C4'-P-C4' energy: -112.711 flat angles P-C4'-P energy: -74.155 tors. eta vs tors. theta energy: -28.615 Dist. restrs. and SS energy: -171.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1198.269446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.269446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.215490 (E_RNA) where: Base-Base interactions energy: -581.683 where: short stacking energy: -276.306 Base-Backbone interact. energy: 6.493 local terms energy: -446.025836 where: bonds (distance) C4'-P energy: -113.754 bonds (distance) P-C4' energy: -128.498 flat angles C4'-P-C4' energy: -112.431 flat angles P-C4'-P energy: -61.064 tors. eta vs tors. theta energy: -30.279 Dist. restrs. and SS energy: -177.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -2519.254253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.254253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.375154 (E_RNA) where: Base-Base interactions energy: -1525.710 where: short stacking energy: -748.749 Base-Backbone interact. energy: 1.626 local terms energy: -812.290710 where: bonds (distance) C4'-P energy: -151.625 bonds (distance) P-C4' energy: -143.193 flat angles C4'-P-C4' energy: -166.031 flat angles P-C4'-P energy: -117.156 tors. eta vs tors. theta energy: -234.285 Dist. restrs. and SS energy: -182.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -2311.972847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.972847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.608863 (E_RNA) where: Base-Base interactions energy: -1367.057 where: short stacking energy: -660.884 Base-Backbone interact. energy: 0.123 local terms energy: -771.675588 where: bonds (distance) C4'-P energy: -144.718 bonds (distance) P-C4' energy: -152.435 flat angles C4'-P-C4' energy: -167.732 flat angles P-C4'-P energy: -104.984 tors. eta vs tors. theta energy: -201.807 Dist. restrs. and SS energy: -173.364 (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: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -2186.396742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.396742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.481004 (E_RNA) where: Base-Base interactions energy: -1313.985 where: short stacking energy: -595.157 Base-Backbone interact. energy: -2.929 local terms energy: -688.566777 where: bonds (distance) C4'-P energy: -125.822 bonds (distance) P-C4' energy: -133.952 flat angles C4'-P-C4' energy: -146.577 flat angles P-C4'-P energy: -114.923 tors. eta vs tors. theta energy: -167.294 Dist. restrs. and SS energy: -180.916 (S_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: 129 Temperature: 1.050000 Total energy: -2072.235209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.235209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.347841 (E_RNA) where: Base-Base interactions energy: -1247.259 where: short stacking energy: -584.023 Base-Backbone interact. energy: 0.888 local terms energy: -658.975930 where: bonds (distance) C4'-P energy: -131.208 bonds (distance) P-C4' energy: -136.847 flat angles C4'-P-C4' energy: -131.964 flat angles P-C4'-P energy: -94.938 tors. eta vs tors. theta energy: -164.019 Dist. restrs. and SS energy: -166.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1875.729713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.729713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.849090 (E_RNA) where: Base-Base interactions energy: -1076.258 where: short stacking energy: -510.674 Base-Backbone interact. energy: -2.482 local terms energy: -622.109096 where: bonds (distance) C4'-P energy: -113.335 bonds (distance) P-C4' energy: -151.340 flat angles C4'-P-C4' energy: -139.011 flat angles P-C4'-P energy: -80.954 tors. eta vs tors. theta energy: -137.468 Dist. restrs. and SS energy: -174.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1804.644934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.644934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.184381 (E_RNA) where: Base-Base interactions energy: -1063.166 where: short stacking energy: -476.184 Base-Backbone interact. energy: -2.195 local terms energy: -559.823179 where: bonds (distance) C4'-P energy: -120.552 bonds (distance) P-C4' energy: -128.842 flat angles C4'-P-C4' energy: -122.173 flat angles P-C4'-P energy: -70.083 tors. eta vs tors. theta energy: -118.173 Dist. restrs. and SS energy: -179.461 (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: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1537.588517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.588517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.311906 (E_RNA) where: Base-Base interactions energy: -806.918 where: short stacking energy: -392.296 Base-Backbone interact. energy: -1.322 local terms energy: -546.072257 where: bonds (distance) C4'-P energy: -130.716 bonds (distance) P-C4' energy: -128.085 flat angles C4'-P-C4' energy: -121.991 flat angles P-C4'-P energy: -89.213 tors. eta vs tors. theta energy: -76.067 Dist. restrs. and SS energy: -183.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1438.446365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.446365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.997924 (E_RNA) where: Base-Base interactions energy: -793.488 where: short stacking energy: -359.116 Base-Backbone interact. energy: 3.214 local terms energy: -474.723902 where: bonds (distance) C4'-P energy: -120.282 bonds (distance) P-C4' energy: -122.010 flat angles C4'-P-C4' energy: -98.418 flat angles P-C4'-P energy: -71.346 tors. eta vs tors. theta energy: -62.668 Dist. restrs. and SS energy: -173.448 (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: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1189.830467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.830467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.602803 (E_RNA) where: Base-Base interactions energy: -585.507 where: short stacking energy: -283.554 Base-Backbone interact. energy: -3.159 local terms energy: -421.936942 where: bonds (distance) C4'-P energy: -114.272 bonds (distance) P-C4' energy: -111.415 flat angles C4'-P-C4' energy: -120.158 flat angles P-C4'-P energy: -58.617 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: -179.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1197.889916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.889916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.477882 (E_RNA) where: Base-Base interactions energy: -581.591 where: short stacking energy: -240.468 Base-Backbone interact. energy: -0.448 local terms energy: -423.438684 where: bonds (distance) C4'-P energy: -104.188 bonds (distance) P-C4' energy: -106.988 flat angles C4'-P-C4' energy: -134.116 flat angles P-C4'-P energy: -54.132 tors. eta vs tors. theta energy: -24.015 Dist. restrs. and SS energy: -192.412 (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: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -2459.320838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.320838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.150073 (E_RNA) where: Base-Base interactions energy: -1487.429 where: short stacking energy: -703.477 Base-Backbone interact. energy: -1.240 local terms energy: -783.480697 where: bonds (distance) C4'-P energy: -128.310 bonds (distance) P-C4' energy: -156.109 flat angles C4'-P-C4' energy: -173.923 flat angles P-C4'-P energy: -106.218 tors. eta vs tors. theta energy: -218.922 Dist. restrs. and SS energy: -187.171 (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: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -2324.591207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.591207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.853402 (E_RNA) where: Base-Base interactions energy: -1389.183 where: short stacking energy: -660.205 Base-Backbone interact. energy: -3.708 local terms energy: -764.962832 where: bonds (distance) C4'-P energy: -139.349 bonds (distance) P-C4' energy: -142.153 flat angles C4'-P-C4' energy: -161.210 flat angles P-C4'-P energy: -119.118 tors. eta vs tors. theta energy: -203.133 Dist. restrs. and SS energy: -166.738 (S_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: 130 Temperature: 1.000000 Total energy: -2110.547840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.547840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.749610 (E_RNA) where: Base-Base interactions energy: -1256.909 where: short stacking energy: -571.949 Base-Backbone interact. energy: -2.601 local terms energy: -664.239114 where: bonds (distance) C4'-P energy: -118.754 bonds (distance) P-C4' energy: -131.050 flat angles C4'-P-C4' energy: -147.535 flat angles P-C4'-P energy: -93.138 tors. eta vs tors. theta energy: -173.763 Dist. restrs. and SS energy: -186.798 (S_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: 130 Temperature: 1.050000 Total energy: -2013.774315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.774315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.350973 (E_RNA) where: Base-Base interactions energy: -1195.267 where: short stacking energy: -555.779 Base-Backbone interact. energy: -1.017 local terms energy: -656.067448 where: bonds (distance) C4'-P energy: -134.713 bonds (distance) P-C4' energy: -123.612 flat angles C4'-P-C4' energy: -147.629 flat angles P-C4'-P energy: -89.328 tors. eta vs tors. theta energy: -160.787 Dist. restrs. and SS energy: -161.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1906.075151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.075151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.470299 (E_RNA) where: Base-Base interactions energy: -1097.124 where: short stacking energy: -550.280 Base-Backbone interact. energy: -0.946 local terms energy: -635.400643 where: bonds (distance) C4'-P energy: -117.329 bonds (distance) P-C4' energy: -123.283 flat angles C4'-P-C4' energy: -143.773 flat angles P-C4'-P energy: -99.719 tors. eta vs tors. theta energy: -151.297 Dist. restrs. and SS energy: -172.605 (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: 130 Temperature: 1.150000 Total energy: -1816.980852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.980852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.523488 (E_RNA) where: Base-Base interactions energy: -1053.296 where: short stacking energy: -476.967 Base-Backbone interact. energy: 1.956 local terms energy: -587.182798 where: bonds (distance) C4'-P energy: -120.162 bonds (distance) P-C4' energy: -142.218 flat angles C4'-P-C4' energy: -101.818 flat angles P-C4'-P energy: -99.237 tors. eta vs tors. theta energy: -123.747 Dist. restrs. and SS energy: -178.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1572.345771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.345771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.752516 (E_RNA) where: Base-Base interactions energy: -827.008 where: short stacking energy: -410.719 Base-Backbone interact. energy: -5.668 local terms energy: -551.077107 where: bonds (distance) C4'-P energy: -127.195 bonds (distance) P-C4' energy: -120.043 flat angles C4'-P-C4' energy: -124.751 flat angles P-C4'-P energy: -82.631 tors. eta vs tors. theta energy: -96.457 Dist. restrs. and SS energy: -188.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1441.291540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.291540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.314506 (E_RNA) where: Base-Base interactions energy: -779.947 where: short stacking energy: -355.395 Base-Backbone interact. energy: -1.669 local terms energy: -478.697550 where: bonds (distance) C4'-P energy: -107.427 bonds (distance) P-C4' energy: -118.971 flat angles C4'-P-C4' energy: -124.446 flat angles P-C4'-P energy: -67.866 tors. eta vs tors. theta energy: -59.987 Dist. restrs. and SS energy: -180.977 (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: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1286.058960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.058960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.478610 (E_RNA) where: Base-Base interactions energy: -646.499 where: short stacking energy: -290.040 Base-Backbone interact. energy: -0.563 local terms energy: -454.417070 where: bonds (distance) C4'-P energy: -103.458 bonds (distance) P-C4' energy: -129.784 flat angles C4'-P-C4' energy: -118.668 flat angles P-C4'-P energy: -79.171 tors. eta vs tors. theta energy: -23.336 Dist. restrs. and SS energy: -184.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1184.750631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.750631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.805318 (E_RNA) where: Base-Base interactions energy: -612.600 where: short stacking energy: -270.581 Base-Backbone interact. energy: 6.102 local terms energy: -391.307167 where: bonds (distance) C4'-P energy: -100.743 bonds (distance) P-C4' energy: -122.449 flat angles C4'-P-C4' energy: -92.921 flat angles P-C4'-P energy: -54.107 tors. eta vs tors. theta energy: -21.088 Dist. restrs. and SS energy: -186.945 (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: 131 Temperature: 0.900000 Total energy: -2428.669752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.669752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.072067 (E_RNA) where: Base-Base interactions energy: -1473.667 where: short stacking energy: -717.597 Base-Backbone interact. energy: -0.807 local terms energy: -764.598710 where: bonds (distance) C4'-P energy: -130.705 bonds (distance) P-C4' energy: -137.368 flat angles C4'-P-C4' energy: -171.396 flat angles P-C4'-P energy: -105.882 tors. eta vs tors. theta energy: -219.247 Dist. restrs. and SS energy: -189.598 (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: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -2325.239953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.239953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.231084 (E_RNA) where: Base-Base interactions energy: -1398.902 where: short stacking energy: -689.308 Base-Backbone interact. energy: -2.823 local terms energy: -750.506767 where: bonds (distance) C4'-P energy: -128.338 bonds (distance) P-C4' energy: -148.323 flat angles C4'-P-C4' energy: -156.076 flat angles P-C4'-P energy: -105.199 tors. eta vs tors. theta energy: -212.571 Dist. restrs. and SS energy: -173.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -2132.578968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.578968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.704389 (E_RNA) where: Base-Base interactions energy: -1274.083 where: short stacking energy: -577.075 Base-Backbone interact. energy: -4.332 local terms energy: -669.289455 where: bonds (distance) C4'-P energy: -127.067 bonds (distance) P-C4' energy: -133.720 flat angles C4'-P-C4' energy: -150.446 flat angles P-C4'-P energy: -92.783 tors. eta vs tors. theta energy: -165.274 Dist. restrs. and SS energy: -184.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -2083.468950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.468950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.339397 (E_RNA) where: Base-Base interactions energy: -1232.784 where: short stacking energy: -581.627 Base-Backbone interact. energy: -3.319 local terms energy: -677.236291 where: bonds (distance) C4'-P energy: -130.208 bonds (distance) P-C4' energy: -137.462 flat angles C4'-P-C4' energy: -146.059 flat angles P-C4'-P energy: -103.100 tors. eta vs tors. theta energy: -160.407 Dist. restrs. and SS energy: -170.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1905.095302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.095302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.211547 (E_RNA) where: Base-Base interactions energy: -1101.462 where: short stacking energy: -520.803 Base-Backbone interact. energy: 2.386 local terms energy: -625.135674 where: bonds (distance) C4'-P energy: -139.399 bonds (distance) P-C4' energy: -128.526 flat angles C4'-P-C4' energy: -124.832 flat angles P-C4'-P energy: -86.554 tors. eta vs tors. theta energy: -145.826 Dist. restrs. and SS energy: -180.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1789.109366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.109366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.064105 (E_RNA) where: Base-Base interactions energy: -1010.598 where: short stacking energy: -470.252 Base-Backbone interact. energy: -0.778 local terms energy: -593.687591 where: bonds (distance) C4'-P energy: -121.083 bonds (distance) P-C4' energy: -116.984 flat angles C4'-P-C4' energy: -140.861 flat angles P-C4'-P energy: -93.699 tors. eta vs tors. theta energy: -121.061 Dist. restrs. and SS energy: -184.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1537.804036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.804036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.939035 (E_RNA) where: Base-Base interactions energy: -817.147 where: short stacking energy: -371.755 Base-Backbone interact. energy: -2.736 local terms energy: -528.056005 where: bonds (distance) C4'-P energy: -108.296 bonds (distance) P-C4' energy: -130.406 flat angles C4'-P-C4' energy: -123.250 flat angles P-C4'-P energy: -87.915 tors. eta vs tors. theta energy: -78.189 Dist. restrs. and SS energy: -189.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1524.522101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.522101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.787134 (E_RNA) where: Base-Base interactions energy: -848.350 where: short stacking energy: -372.900 Base-Backbone interact. energy: 3.290 local terms energy: -502.727498 where: bonds (distance) C4'-P energy: -96.840 bonds (distance) P-C4' energy: -127.919 flat angles C4'-P-C4' energy: -125.062 flat angles P-C4'-P energy: -81.665 tors. eta vs tors. theta energy: -71.241 Dist. restrs. and SS energy: -176.735 (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: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1247.089340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.089340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.443294 (E_RNA) where: Base-Base interactions energy: -631.570 where: short stacking energy: -282.406 Base-Backbone interact. energy: 0.101 local terms energy: -431.974174 where: bonds (distance) C4'-P energy: -116.610 bonds (distance) P-C4' energy: -119.623 flat angles C4'-P-C4' energy: -102.047 flat angles P-C4'-P energy: -55.786 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: -183.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1231.810403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.810403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.673702 (E_RNA) where: Base-Base interactions energy: -610.201 where: short stacking energy: -282.545 Base-Backbone interact. energy: -0.360 local terms energy: -448.112914 where: bonds (distance) C4'-P energy: -103.760 bonds (distance) P-C4' energy: -122.669 flat angles C4'-P-C4' energy: -115.312 flat angles P-C4'-P energy: -78.471 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: -173.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -2446.824857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.824857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.936767 (E_RNA) where: Base-Base interactions energy: -1488.271 where: short stacking energy: -709.898 Base-Backbone interact. energy: -1.855 local terms energy: -770.810966 where: bonds (distance) C4'-P energy: -127.278 bonds (distance) P-C4' energy: -145.348 flat angles C4'-P-C4' energy: -173.684 flat angles P-C4'-P energy: -114.253 tors. eta vs tors. theta energy: -210.247 Dist. restrs. and SS energy: -185.888 (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: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -2346.476334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.476334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.314036 (E_RNA) where: Base-Base interactions energy: -1399.479 where: short stacking energy: -702.232 Base-Backbone interact. energy: -1.884 local terms energy: -768.951467 where: bonds (distance) C4'-P energy: -141.674 bonds (distance) P-C4' energy: -150.833 flat angles C4'-P-C4' energy: -158.285 flat angles P-C4'-P energy: -113.765 tors. eta vs tors. theta energy: -204.395 Dist. restrs. and SS energy: -176.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -2167.938718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.938718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.031835 (E_RNA) where: Base-Base interactions energy: -1272.616 where: short stacking energy: -626.004 Base-Backbone interact. energy: -3.620 local terms energy: -721.795216 where: bonds (distance) C4'-P energy: -149.993 bonds (distance) P-C4' energy: -133.840 flat angles C4'-P-C4' energy: -147.579 flat angles P-C4'-P energy: -98.516 tors. eta vs tors. theta energy: -191.867 Dist. restrs. and SS energy: -169.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -2044.389902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.389902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.858919 (E_RNA) where: Base-Base interactions energy: -1214.913 where: short stacking energy: -558.967 Base-Backbone interact. energy: -1.472 local terms energy: -640.473227 where: bonds (distance) C4'-P energy: -128.370 bonds (distance) P-C4' energy: -127.008 flat angles C4'-P-C4' energy: -145.069 flat angles P-C4'-P energy: -93.151 tors. eta vs tors. theta energy: -146.875 Dist. restrs. and SS energy: -187.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1905.964864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.964864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.805565 (E_RNA) where: Base-Base interactions energy: -1095.796 where: short stacking energy: -518.088 Base-Backbone interact. energy: -0.841 local terms energy: -631.168412 where: bonds (distance) C4'-P energy: -132.105 bonds (distance) P-C4' energy: -136.330 flat angles C4'-P-C4' energy: -132.339 flat angles P-C4'-P energy: -85.669 tors. eta vs tors. theta energy: -144.725 Dist. restrs. and SS energy: -178.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1782.594997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.594997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.391425 (E_RNA) where: Base-Base interactions energy: -1006.163 where: short stacking energy: -469.108 Base-Backbone interact. energy: -0.792 local terms energy: -596.436146 where: bonds (distance) C4'-P energy: -118.543 bonds (distance) P-C4' energy: -145.472 flat angles C4'-P-C4' energy: -136.767 flat angles P-C4'-P energy: -84.174 tors. eta vs tors. theta energy: -111.479 Dist. restrs. and SS energy: -179.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1685.318524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.318524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.677143 (E_RNA) where: Base-Base interactions energy: -932.683 where: short stacking energy: -440.867 Base-Backbone interact. energy: 1.159 local terms energy: -582.152569 where: bonds (distance) C4'-P energy: -135.384 bonds (distance) P-C4' energy: -128.780 flat angles C4'-P-C4' energy: -116.326 flat angles P-C4'-P energy: -90.851 tors. eta vs tors. theta energy: -110.811 Dist. restrs. and SS energy: -171.641 (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: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1541.393303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.393303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.102935 (E_RNA) where: Base-Base interactions energy: -804.702 where: short stacking energy: -374.152 Base-Backbone interact. energy: -0.611 local terms energy: -540.790154 where: bonds (distance) C4'-P energy: -130.686 bonds (distance) P-C4' energy: -135.860 flat angles C4'-P-C4' energy: -122.494 flat angles P-C4'-P energy: -76.313 tors. eta vs tors. theta energy: -75.438 Dist. restrs. and SS energy: -195.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1245.370314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.370314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.690160 (E_RNA) where: Base-Base interactions energy: -620.035 where: short stacking energy: -291.044 Base-Backbone interact. energy: 2.921 local terms energy: -448.575273 where: bonds (distance) C4'-P energy: -107.748 bonds (distance) P-C4' energy: -125.910 flat angles C4'-P-C4' energy: -105.205 flat angles P-C4'-P energy: -72.733 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: -179.680 (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: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1219.382179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.382179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.673240 (E_RNA) where: Base-Base interactions energy: -624.990 where: short stacking energy: -279.602 Base-Backbone interact. energy: 0.529 local terms energy: -423.212048 where: bonds (distance) C4'-P energy: -98.685 bonds (distance) P-C4' energy: -103.872 flat angles C4'-P-C4' energy: -111.262 flat angles P-C4'-P energy: -67.487 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: -171.709 (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: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -2498.836186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.836186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.394637 (E_RNA) where: Base-Base interactions energy: -1500.318 where: short stacking energy: -743.188 Base-Backbone interact. energy: -3.969 local terms energy: -808.107045 where: bonds (distance) C4'-P energy: -151.000 bonds (distance) P-C4' energy: -154.244 flat angles C4'-P-C4' energy: -171.077 flat angles P-C4'-P energy: -107.122 tors. eta vs tors. theta energy: -224.663 Dist. restrs. and SS energy: -186.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -2287.866433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.866433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.874860 (E_RNA) where: Base-Base interactions energy: -1368.350 where: short stacking energy: -677.567 Base-Backbone interact. energy: -0.933 local terms energy: -744.591213 where: bonds (distance) C4'-P energy: -146.220 bonds (distance) P-C4' energy: -125.532 flat angles C4'-P-C4' energy: -169.922 flat angles P-C4'-P energy: -107.735 tors. eta vs tors. theta energy: -195.182 Dist. restrs. and SS energy: -173.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -2216.903343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.903343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.847248 (E_RNA) where: Base-Base interactions energy: -1311.763 where: short stacking energy: -652.001 Base-Backbone interact. energy: -1.364 local terms energy: -726.720563 where: bonds (distance) C4'-P energy: -139.281 bonds (distance) P-C4' energy: -133.187 flat angles C4'-P-C4' energy: -158.656 flat angles P-C4'-P energy: -96.661 tors. eta vs tors. theta energy: -198.935 Dist. restrs. and SS energy: -177.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -2054.028853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.028853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.340679 (E_RNA) where: Base-Base interactions energy: -1251.208 where: short stacking energy: -569.709 Base-Backbone interact. energy: -0.539 local terms energy: -622.594130 where: bonds (distance) C4'-P energy: -119.338 bonds (distance) P-C4' energy: -121.729 flat angles C4'-P-C4' energy: -140.841 flat angles P-C4'-P energy: -92.517 tors. eta vs tors. theta energy: -148.169 Dist. restrs. and SS energy: -179.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1989.946107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.946107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.104243 (E_RNA) where: Base-Base interactions energy: -1141.273 where: short stacking energy: -565.906 Base-Backbone interact. energy: -1.042 local terms energy: -665.788826 where: bonds (distance) C4'-P energy: -130.301 bonds (distance) P-C4' energy: -133.580 flat angles C4'-P-C4' energy: -147.725 flat angles P-C4'-P energy: -94.328 tors. eta vs tors. theta energy: -159.855 Dist. restrs. and SS energy: -181.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1762.159186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.159186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.168449 (E_RNA) where: Base-Base interactions energy: -1012.327 where: short stacking energy: -454.316 Base-Backbone interact. energy: 1.085 local terms energy: -574.926259 where: bonds (distance) C4'-P energy: -105.381 bonds (distance) P-C4' energy: -139.644 flat angles C4'-P-C4' energy: -132.021 flat angles P-C4'-P energy: -81.363 tors. eta vs tors. theta energy: -116.517 Dist. restrs. and SS energy: -175.991 (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: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1662.998339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.998339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.134936 (E_RNA) where: Base-Base interactions energy: -920.142 where: short stacking energy: -401.932 Base-Backbone interact. energy: -2.504 local terms energy: -549.488266 where: bonds (distance) C4'-P energy: -115.071 bonds (distance) P-C4' energy: -135.354 flat angles C4'-P-C4' energy: -129.099 flat angles P-C4'-P energy: -85.722 tors. eta vs tors. theta energy: -84.243 Dist. restrs. and SS energy: -190.863 (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: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1447.434471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.434471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.610153 (E_RNA) where: Base-Base interactions energy: -754.900 where: short stacking energy: -373.101 Base-Backbone interact. energy: -3.545 local terms energy: -508.165303 where: bonds (distance) C4'-P energy: -102.161 bonds (distance) P-C4' energy: -130.008 flat angles C4'-P-C4' energy: -111.629 flat angles P-C4'-P energy: -80.667 tors. eta vs tors. theta energy: -83.700 Dist. restrs. and SS energy: -180.824 (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: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1209.041186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.041186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.715304 (E_RNA) where: Base-Base interactions energy: -627.520 where: short stacking energy: -277.845 Base-Backbone interact. energy: -0.343 local terms energy: -409.852480 where: bonds (distance) C4'-P energy: -112.269 bonds (distance) P-C4' energy: -118.219 flat angles C4'-P-C4' energy: -107.828 flat angles P-C4'-P energy: -46.567 tors. eta vs tors. theta energy: -24.969 Dist. restrs. and SS energy: -171.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1217.182144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.182144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.204569 (E_RNA) where: Base-Base interactions energy: -599.571 where: short stacking energy: -294.855 Base-Backbone interact. energy: -0.266 local terms energy: -443.367457 where: bonds (distance) C4'-P energy: -124.839 bonds (distance) P-C4' energy: -115.575 flat angles C4'-P-C4' energy: -116.007 flat angles P-C4'-P energy: -59.458 tors. eta vs tors. theta energy: -27.488 Dist. restrs. and SS energy: -173.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -2481.312246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.312246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.371119 (E_RNA) where: Base-Base interactions energy: -1503.924 where: short stacking energy: -716.056 Base-Backbone interact. energy: -1.147 local terms energy: -795.299430 where: bonds (distance) C4'-P energy: -136.497 bonds (distance) P-C4' energy: -142.439 flat angles C4'-P-C4' energy: -175.753 flat angles P-C4'-P energy: -114.198 tors. eta vs tors. theta energy: -226.412 Dist. restrs. and SS energy: -180.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -2296.070445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.070445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.238768 (E_RNA) where: Base-Base interactions energy: -1385.926 where: short stacking energy: -650.934 Base-Backbone interact. energy: -4.542 local terms energy: -729.771451 where: bonds (distance) C4'-P energy: -140.233 bonds (distance) P-C4' energy: -128.782 flat angles C4'-P-C4' energy: -149.972 flat angles P-C4'-P energy: -113.205 tors. eta vs tors. theta energy: -197.579 Dist. restrs. and SS energy: -175.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -2219.467164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.467164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.870856 (E_RNA) where: Base-Base interactions energy: -1319.835 where: short stacking energy: -639.735 Base-Backbone interact. energy: -1.586 local terms energy: -728.449379 where: bonds (distance) C4'-P energy: -123.530 bonds (distance) P-C4' energy: -144.072 flat angles C4'-P-C4' energy: -161.700 flat angles P-C4'-P energy: -106.798 tors. eta vs tors. theta energy: -192.349 Dist. restrs. and SS energy: -169.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -2035.774615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.774615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.852061 (E_RNA) where: Base-Base interactions energy: -1191.311 where: short stacking energy: -529.427 Base-Backbone interact. energy: -2.744 local terms energy: -661.796912 where: bonds (distance) C4'-P energy: -135.445 bonds (distance) P-C4' energy: -135.082 flat angles C4'-P-C4' energy: -141.325 flat angles P-C4'-P energy: -95.038 tors. eta vs tors. theta energy: -154.907 Dist. restrs. and SS energy: -179.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1901.280605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.280605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.447621 (E_RNA) where: Base-Base interactions energy: -1077.272 where: short stacking energy: -520.393 Base-Backbone interact. energy: -1.658 local terms energy: -636.518366 where: bonds (distance) C4'-P energy: -115.974 bonds (distance) P-C4' energy: -145.090 flat angles C4'-P-C4' energy: -141.387 flat angles P-C4'-P energy: -92.857 tors. eta vs tors. theta energy: -141.210 Dist. restrs. and SS energy: -185.833 (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: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1834.064860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.064860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.030088 (E_RNA) where: Base-Base interactions energy: -1037.831 where: short stacking energy: -485.633 Base-Backbone interact. energy: -3.196 local terms energy: -624.003031 where: bonds (distance) C4'-P energy: -127.136 bonds (distance) P-C4' energy: -141.787 flat angles C4'-P-C4' energy: -138.854 flat angles P-C4'-P energy: -82.990 tors. eta vs tors. theta energy: -133.236 Dist. restrs. and SS energy: -169.035 (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: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1595.548707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.548707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.793211 (E_RNA) where: Base-Base interactions energy: -874.588 where: short stacking energy: -385.391 Base-Backbone interact. energy: -4.433 local terms energy: -543.772846 where: bonds (distance) C4'-P energy: -123.714 bonds (distance) P-C4' energy: -119.602 flat angles C4'-P-C4' energy: -133.720 flat angles P-C4'-P energy: -81.342 tors. eta vs tors. theta energy: -85.395 Dist. restrs. and SS energy: -172.755 (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: 134 Temperature: 1.250000 Total energy: -1396.970571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.970571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.009210 (E_RNA) where: Base-Base interactions energy: -743.573 where: short stacking energy: -351.816 Base-Backbone interact. energy: 2.735 local terms energy: -459.170877 where: bonds (distance) C4'-P energy: -103.965 bonds (distance) P-C4' energy: -107.081 flat angles C4'-P-C4' energy: -104.530 flat angles P-C4'-P energy: -89.644 tors. eta vs tors. theta energy: -53.950 Dist. restrs. and SS energy: -196.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1286.921087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.921087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.557478 (E_RNA) where: Base-Base interactions energy: -678.043 where: short stacking energy: -321.362 Base-Backbone interact. energy: -2.314 local terms energy: -424.200530 where: bonds (distance) C4'-P energy: -125.546 bonds (distance) P-C4' energy: -123.762 flat angles C4'-P-C4' energy: -96.669 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: -182.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1180.437523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.437523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.587523 (E_RNA) where: Base-Base interactions energy: -593.905 where: short stacking energy: -252.624 Base-Backbone interact. energy: 4.205 local terms energy: -418.887131 where: bonds (distance) C4'-P energy: -113.145 bonds (distance) P-C4' energy: -114.305 flat angles C4'-P-C4' energy: -116.295 flat angles P-C4'-P energy: -65.963 tors. eta vs tors. theta energy: -9.179 Dist. restrs. and SS energy: -171.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -2457.654952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.654952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.712962 (E_RNA) where: Base-Base interactions energy: -1511.207 where: short stacking energy: -724.378 Base-Backbone interact. energy: -3.313 local terms energy: -760.192896 where: bonds (distance) C4'-P energy: -124.094 bonds (distance) P-C4' energy: -129.893 flat angles C4'-P-C4' energy: -168.548 flat angles P-C4'-P energy: -112.381 tors. eta vs tors. theta energy: -225.277 Dist. restrs. and SS energy: -182.942 (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: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -2371.397966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.397966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.738951 (E_RNA) where: Base-Base interactions energy: -1437.220 where: short stacking energy: -717.518 Base-Backbone interact. energy: -0.831 local terms energy: -759.687393 where: bonds (distance) C4'-P energy: -137.550 bonds (distance) P-C4' energy: -142.938 flat angles C4'-P-C4' energy: -155.416 flat angles P-C4'-P energy: -115.967 tors. eta vs tors. theta energy: -207.817 Dist. restrs. and SS energy: -173.659 (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: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -2220.133134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.133134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.971859 (E_RNA) where: Base-Base interactions energy: -1335.927 where: short stacking energy: -654.779 Base-Backbone interact. energy: -2.429 local terms energy: -712.615636 where: bonds (distance) C4'-P energy: -136.473 bonds (distance) P-C4' energy: -137.353 flat angles C4'-P-C4' energy: -150.748 flat angles P-C4'-P energy: -84.068 tors. eta vs tors. theta energy: -203.973 Dist. restrs. and SS energy: -169.161 (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: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -2063.623649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.623649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.590984 (E_RNA) where: Base-Base interactions energy: -1225.522 where: short stacking energy: -571.775 Base-Backbone interact. energy: -1.014 local terms energy: -653.054580 where: bonds (distance) C4'-P energy: -127.992 bonds (distance) P-C4' energy: -128.490 flat angles C4'-P-C4' energy: -145.984 flat angles P-C4'-P energy: -95.611 tors. eta vs tors. theta energy: -154.978 Dist. restrs. and SS energy: -184.033 (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: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1924.942104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.942104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.388141 (E_RNA) where: Base-Base interactions energy: -1086.099 where: short stacking energy: -540.180 Base-Backbone interact. energy: 5.224 local terms energy: -663.513055 where: bonds (distance) C4'-P energy: -115.677 bonds (distance) P-C4' energy: -138.347 flat angles C4'-P-C4' energy: -146.826 flat angles P-C4'-P energy: -92.636 tors. eta vs tors. theta energy: -170.028 Dist. restrs. and SS energy: -180.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1816.909420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.909420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.203548 (E_RNA) where: Base-Base interactions energy: -1021.884 where: short stacking energy: -461.234 Base-Backbone interact. energy: -0.087 local terms energy: -626.232999 where: bonds (distance) C4'-P energy: -133.651 bonds (distance) P-C4' energy: -133.064 flat angles C4'-P-C4' energy: -141.796 flat angles P-C4'-P energy: -88.506 tors. eta vs tors. theta energy: -129.216 Dist. restrs. and SS energy: -168.706 (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: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1547.908338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.908338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.268877 (E_RNA) where: Base-Base interactions energy: -852.400 where: short stacking energy: -408.971 Base-Backbone interact. energy: 1.859 local terms energy: -521.727950 where: bonds (distance) C4'-P energy: -118.683 bonds (distance) P-C4' energy: -132.108 flat angles C4'-P-C4' energy: -118.621 flat angles P-C4'-P energy: -74.850 tors. eta vs tors. theta energy: -77.466 Dist. restrs. and SS energy: -175.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1405.938763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.938763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.973414 (E_RNA) where: Base-Base interactions energy: -733.200 where: short stacking energy: -315.186 Base-Backbone interact. energy: -1.264 local terms energy: -495.508941 where: bonds (distance) C4'-P energy: -133.040 bonds (distance) P-C4' energy: -122.119 flat angles C4'-P-C4' energy: -97.163 flat angles P-C4'-P energy: -88.887 tors. eta vs tors. theta energy: -54.300 Dist. restrs. and SS energy: -175.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1242.283357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.283357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.268948 (E_RNA) where: Base-Base interactions energy: -608.846 where: short stacking energy: -274.744 Base-Backbone interact. energy: 0.347 local terms energy: -453.769618 where: bonds (distance) C4'-P energy: -114.301 bonds (distance) P-C4' energy: -115.941 flat angles C4'-P-C4' energy: -119.611 flat angles P-C4'-P energy: -77.164 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: -180.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1147.683646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.683646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.565553 (E_RNA) where: Base-Base interactions energy: -568.297 where: short stacking energy: -238.849 Base-Backbone interact. energy: -1.616 local terms energy: -399.652219 where: bonds (distance) C4'-P energy: -98.411 bonds (distance) P-C4' energy: -122.298 flat angles C4'-P-C4' energy: -104.888 flat angles P-C4'-P energy: -68.975 tors. eta vs tors. theta energy: -5.080 Dist. restrs. and SS energy: -178.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -2441.474680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.474680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.977607 (E_RNA) where: Base-Base interactions energy: -1455.272 where: short stacking energy: -688.991 Base-Backbone interact. energy: -1.783 local terms energy: -796.922551 where: bonds (distance) C4'-P energy: -150.253 bonds (distance) P-C4' energy: -153.217 flat angles C4'-P-C4' energy: -167.006 flat angles P-C4'-P energy: -115.542 tors. eta vs tors. theta energy: -210.904 Dist. restrs. and SS energy: -187.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -2301.996914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.996914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.724570 (E_RNA) where: Base-Base interactions energy: -1368.871 where: short stacking energy: -670.730 Base-Backbone interact. energy: -5.138 local terms energy: -748.715159 where: bonds (distance) C4'-P energy: -136.929 bonds (distance) P-C4' energy: -150.142 flat angles C4'-P-C4' energy: -161.580 flat angles P-C4'-P energy: -100.656 tors. eta vs tors. theta energy: -199.409 Dist. restrs. and SS energy: -179.272 (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: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -2211.988064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.988064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.498195 (E_RNA) where: Base-Base interactions energy: -1349.327 where: short stacking energy: -648.567 Base-Backbone interact. energy: 0.721 local terms energy: -687.891494 where: bonds (distance) C4'-P energy: -115.003 bonds (distance) P-C4' energy: -138.472 flat angles C4'-P-C4' energy: -149.482 flat angles P-C4'-P energy: -94.964 tors. eta vs tors. theta energy: -189.970 Dist. restrs. and SS energy: -175.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -2077.953224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.953224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.911618 (E_RNA) where: Base-Base interactions energy: -1258.358 where: short stacking energy: -553.757 Base-Backbone interact. energy: -5.077 local terms energy: -626.477021 where: bonds (distance) C4'-P energy: -121.298 bonds (distance) P-C4' energy: -140.103 flat angles C4'-P-C4' energy: -139.928 flat angles P-C4'-P energy: -82.212 tors. eta vs tors. theta energy: -142.936 Dist. restrs. and SS energy: -188.042 (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: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1915.232937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.232937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.745652 (E_RNA) where: Base-Base interactions energy: -1096.479 where: short stacking energy: -528.363 Base-Backbone interact. energy: -1.891 local terms energy: -634.376220 where: bonds (distance) C4'-P energy: -109.902 bonds (distance) P-C4' energy: -134.728 flat angles C4'-P-C4' energy: -150.319 flat angles P-C4'-P energy: -91.824 tors. eta vs tors. theta energy: -147.603 Dist. restrs. and SS energy: -182.487 (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: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1852.966359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.966359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.205513 (E_RNA) where: Base-Base interactions energy: -1061.387 where: short stacking energy: -512.398 Base-Backbone interact. energy: 0.174 local terms energy: -627.992309 where: bonds (distance) C4'-P energy: -119.114 bonds (distance) P-C4' energy: -125.729 flat angles C4'-P-C4' energy: -135.477 flat angles P-C4'-P energy: -87.175 tors. eta vs tors. theta energy: -160.497 Dist. restrs. and SS energy: -163.761 (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: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1631.579119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.579119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.614333 (E_RNA) where: Base-Base interactions energy: -911.297 where: short stacking energy: -422.418 Base-Backbone interact. energy: -1.674 local terms energy: -535.643195 where: bonds (distance) C4'-P energy: -126.872 bonds (distance) P-C4' energy: -123.313 flat angles C4'-P-C4' energy: -111.552 flat angles P-C4'-P energy: -80.125 tors. eta vs tors. theta energy: -93.781 Dist. restrs. and SS energy: -182.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1353.238604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.238604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.889546 (E_RNA) where: Base-Base interactions energy: -716.450 where: short stacking energy: -309.270 Base-Backbone interact. energy: -2.331 local terms energy: -450.108626 where: bonds (distance) C4'-P energy: -132.102 bonds (distance) P-C4' energy: -106.819 flat angles C4'-P-C4' energy: -108.036 flat angles P-C4'-P energy: -51.814 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: -184.349 (S_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: 136 Temperature: 1.300000 Total energy: -1267.861094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.861094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.357532 (E_RNA) where: Base-Base interactions energy: -595.757 where: short stacking energy: -274.000 Base-Backbone interact. energy: 4.097 local terms energy: -488.697301 where: bonds (distance) C4'-P energy: -103.915 bonds (distance) P-C4' energy: -146.763 flat angles C4'-P-C4' energy: -125.911 flat angles P-C4'-P energy: -70.561 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: -187.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1183.445316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.445316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.140597 (E_RNA) where: Base-Base interactions energy: -578.590 where: short stacking energy: -260.082 Base-Backbone interact. energy: 0.853 local terms energy: -422.404396 where: bonds (distance) C4'-P energy: -116.879 bonds (distance) P-C4' energy: -118.732 flat angles C4'-P-C4' energy: -103.864 flat angles P-C4'-P energy: -60.470 tors. eta vs tors. theta energy: -22.460 Dist. restrs. and SS energy: -183.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -2435.334634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.334634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.461477 (E_RNA) where: Base-Base interactions energy: -1452.455 where: short stacking energy: -671.197 Base-Backbone interact. energy: -4.686 local terms energy: -789.320376 where: bonds (distance) C4'-P energy: -149.433 bonds (distance) P-C4' energy: -147.049 flat angles C4'-P-C4' energy: -171.299 flat angles P-C4'-P energy: -112.871 tors. eta vs tors. theta energy: -208.668 Dist. restrs. and SS energy: -188.873 (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: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -2323.271734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.271734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.492162 (E_RNA) where: Base-Base interactions energy: -1391.835 where: short stacking energy: -679.672 Base-Backbone interact. energy: -4.845 local terms energy: -758.811214 where: bonds (distance) C4'-P energy: -125.684 bonds (distance) P-C4' energy: -151.779 flat angles C4'-P-C4' energy: -167.261 flat angles P-C4'-P energy: -106.215 tors. eta vs tors. theta energy: -207.873 Dist. restrs. and SS energy: -167.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -2209.674360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.674360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.454767 (E_RNA) where: Base-Base interactions energy: -1323.426 where: short stacking energy: -643.903 Base-Backbone interact. energy: -0.330 local terms energy: -712.699728 where: bonds (distance) C4'-P energy: -138.961 bonds (distance) P-C4' energy: -122.166 flat angles C4'-P-C4' energy: -154.969 flat angles P-C4'-P energy: -97.964 tors. eta vs tors. theta energy: -198.640 Dist. restrs. and SS energy: -173.220 (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: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -2070.626290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.626290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.779763 (E_RNA) where: Base-Base interactions energy: -1211.674 where: short stacking energy: -567.719 Base-Backbone interact. energy: -2.044 local terms energy: -669.062155 where: bonds (distance) C4'-P energy: -131.761 bonds (distance) P-C4' energy: -128.373 flat angles C4'-P-C4' energy: -147.790 flat angles P-C4'-P energy: -99.748 tors. eta vs tors. theta energy: -161.390 Dist. restrs. and SS energy: -187.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1949.422852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.422852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.017708 (E_RNA) where: Base-Base interactions energy: -1135.078 where: short stacking energy: -538.060 Base-Backbone interact. energy: -3.617 local terms energy: -628.322712 where: bonds (distance) C4'-P energy: -128.243 bonds (distance) P-C4' energy: -113.597 flat angles C4'-P-C4' energy: -138.913 flat angles P-C4'-P energy: -90.821 tors. eta vs tors. theta energy: -156.748 Dist. restrs. and SS energy: -182.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1805.964873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.964873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.390904 (E_RNA) where: Base-Base interactions energy: -1044.101 where: short stacking energy: -495.942 Base-Backbone interact. energy: -3.414 local terms energy: -594.876272 where: bonds (distance) C4'-P energy: -116.781 bonds (distance) P-C4' energy: -120.036 flat angles C4'-P-C4' energy: -136.486 flat angles P-C4'-P energy: -91.733 tors. eta vs tors. theta energy: -129.841 Dist. restrs. and SS energy: -163.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1610.281162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.281162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.579007 (E_RNA) where: Base-Base interactions energy: -881.608 where: short stacking energy: -398.006 Base-Backbone interact. energy: 2.001 local terms energy: -550.971639 where: bonds (distance) C4'-P energy: -132.131 bonds (distance) P-C4' energy: -123.842 flat angles C4'-P-C4' energy: -122.777 flat angles P-C4'-P energy: -81.142 tors. eta vs tors. theta energy: -91.080 Dist. restrs. and SS energy: -179.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1396.252354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.252354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.583902 (E_RNA) where: Base-Base interactions energy: -744.908 where: short stacking energy: -359.341 Base-Backbone interact. energy: -3.070 local terms energy: -473.605642 where: bonds (distance) C4'-P energy: -107.339 bonds (distance) P-C4' energy: -123.569 flat angles C4'-P-C4' energy: -116.496 flat angles P-C4'-P energy: -77.159 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: -174.668 (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: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1195.795641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.795641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.868132 (E_RNA) where: Base-Base interactions energy: -576.848 where: short stacking energy: -266.422 Base-Backbone interact. energy: -2.030 local terms energy: -433.989864 where: bonds (distance) C4'-P energy: -125.418 bonds (distance) P-C4' energy: -111.492 flat angles C4'-P-C4' energy: -107.918 flat angles P-C4'-P energy: -56.841 tors. eta vs tors. theta energy: -32.321 Dist. restrs. and SS energy: -182.928 (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: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1216.306951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.306951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.200966 (E_RNA) where: Base-Base interactions energy: -620.123 where: short stacking energy: -272.313 Base-Backbone interact. energy: -0.190 local terms energy: -409.888377 where: bonds (distance) C4'-P energy: -101.910 bonds (distance) P-C4' energy: -119.315 flat angles C4'-P-C4' energy: -118.853 flat angles P-C4'-P energy: -49.446 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: -186.106 (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: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -2463.837665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.837665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.056841 (E_RNA) where: Base-Base interactions energy: -1485.198 where: short stacking energy: -712.687 Base-Backbone interact. energy: -4.639 local terms energy: -787.219945 where: bonds (distance) C4'-P energy: -144.366 bonds (distance) P-C4' energy: -145.537 flat angles C4'-P-C4' energy: -162.107 flat angles P-C4'-P energy: -114.593 tors. eta vs tors. theta energy: -220.616 Dist. restrs. and SS energy: -186.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -2326.205744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.205744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.214747 (E_RNA) where: Base-Base interactions energy: -1389.835 where: short stacking energy: -659.357 Base-Backbone interact. energy: -1.277 local terms energy: -757.102655 where: bonds (distance) C4'-P energy: -125.680 bonds (distance) P-C4' energy: -150.546 flat angles C4'-P-C4' energy: -175.000 flat angles P-C4'-P energy: -101.697 tors. eta vs tors. theta energy: -204.180 Dist. restrs. and SS energy: -177.991 (S_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: 138 Temperature: 1.000000 Total energy: -2170.960627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.960627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.104516 (E_RNA) where: Base-Base interactions energy: -1277.017 where: short stacking energy: -628.951 Base-Backbone interact. energy: -1.232 local terms energy: -733.855829 where: bonds (distance) C4'-P energy: -133.248 bonds (distance) P-C4' energy: -146.647 flat angles C4'-P-C4' energy: -152.082 flat angles P-C4'-P energy: -112.704 tors. eta vs tors. theta energy: -189.176 Dist. restrs. and SS energy: -158.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -2109.620804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.620804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.036792 (E_RNA) where: Base-Base interactions energy: -1246.372 where: short stacking energy: -583.057 Base-Backbone interact. energy: -1.158 local terms energy: -675.506537 where: bonds (distance) C4'-P energy: -144.376 bonds (distance) P-C4' energy: -117.617 flat angles C4'-P-C4' energy: -141.721 flat angles P-C4'-P energy: -109.095 tors. eta vs tors. theta energy: -162.698 Dist. restrs. and SS energy: -186.584 (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: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1935.929115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.929115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.379122 (E_RNA) where: Base-Base interactions energy: -1108.689 where: short stacking energy: -521.663 Base-Backbone interact. energy: -0.901 local terms energy: -638.789421 where: bonds (distance) C4'-P energy: -102.965 bonds (distance) P-C4' energy: -145.963 flat angles C4'-P-C4' energy: -139.413 flat angles P-C4'-P energy: -90.914 tors. eta vs tors. theta energy: -159.533 Dist. restrs. and SS energy: -187.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1811.418398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.418398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.253862 (E_RNA) where: Base-Base interactions energy: -1035.692 where: short stacking energy: -497.269 Base-Backbone interact. energy: -1.517 local terms energy: -609.044841 where: bonds (distance) C4'-P energy: -124.343 bonds (distance) P-C4' energy: -132.598 flat angles C4'-P-C4' energy: -138.795 flat angles P-C4'-P energy: -82.815 tors. eta vs tors. theta energy: -130.493 Dist. restrs. and SS energy: -165.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1571.401203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.401203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.128477 (E_RNA) where: Base-Base interactions energy: -827.179 where: short stacking energy: -385.168 Base-Backbone interact. energy: -2.396 local terms energy: -562.553748 where: bonds (distance) C4'-P energy: -113.573 bonds (distance) P-C4' energy: -138.881 flat angles C4'-P-C4' energy: -135.707 flat angles P-C4'-P energy: -96.554 tors. eta vs tors. theta energy: -77.839 Dist. restrs. and SS energy: -179.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1364.823366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.823366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.429467 (E_RNA) where: Base-Base interactions energy: -717.104 where: short stacking energy: -333.859 Base-Backbone interact. energy: 6.384 local terms energy: -459.710370 where: bonds (distance) C4'-P energy: -97.882 bonds (distance) P-C4' energy: -123.877 flat angles C4'-P-C4' energy: -117.073 flat angles P-C4'-P energy: -87.862 tors. eta vs tors. theta energy: -33.017 Dist. restrs. and SS energy: -194.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1241.787501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.787501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.827228 (E_RNA) where: Base-Base interactions energy: -606.765 where: short stacking energy: -292.086 Base-Backbone interact. energy: -0.546 local terms energy: -448.516025 where: bonds (distance) C4'-P energy: -112.424 bonds (distance) P-C4' energy: -124.725 flat angles C4'-P-C4' energy: -107.646 flat angles P-C4'-P energy: -65.496 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: -185.960 (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: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1209.669029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.669029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.201480 (E_RNA) where: Base-Base interactions energy: -618.873 where: short stacking energy: -266.675 Base-Backbone interact. energy: 2.762 local terms energy: -428.090593 where: bonds (distance) C4'-P energy: -108.819 bonds (distance) P-C4' energy: -137.604 flat angles C4'-P-C4' energy: -106.347 flat angles P-C4'-P energy: -60.610 tors. eta vs tors. theta energy: -14.711 Dist. restrs. and SS energy: -165.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -2452.046805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.046805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.849161 (E_RNA) where: Base-Base interactions energy: -1478.951 where: short stacking energy: -737.466 Base-Backbone interact. energy: 0.449 local terms energy: -788.347397 where: bonds (distance) C4'-P energy: -149.387 bonds (distance) P-C4' energy: -137.661 flat angles C4'-P-C4' energy: -174.663 flat angles P-C4'-P energy: -112.130 tors. eta vs tors. theta energy: -214.506 Dist. restrs. and SS energy: -185.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -2331.605739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.605739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.709914 (E_RNA) where: Base-Base interactions energy: -1421.645 where: short stacking energy: -693.327 Base-Backbone interact. energy: -4.964 local terms energy: -733.101292 where: bonds (distance) C4'-P energy: -126.174 bonds (distance) P-C4' energy: -153.938 flat angles C4'-P-C4' energy: -152.105 flat angles P-C4'-P energy: -88.968 tors. eta vs tors. theta energy: -211.917 Dist. restrs. and SS energy: -171.896 (S_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: 139 Temperature: 1.000000 Total energy: -2212.679325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.679325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.426742 (E_RNA) where: Base-Base interactions energy: -1321.576 where: short stacking energy: -647.212 Base-Backbone interact. energy: -2.340 local terms energy: -720.510952 where: bonds (distance) C4'-P energy: -128.449 bonds (distance) P-C4' energy: -131.768 flat angles C4'-P-C4' energy: -149.272 flat angles P-C4'-P energy: -109.724 tors. eta vs tors. theta energy: -201.299 Dist. restrs. and SS energy: -168.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -2008.415485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.415485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.884003 (E_RNA) where: Base-Base interactions energy: -1169.813 where: short stacking energy: -545.410 Base-Backbone interact. energy: -0.558 local terms energy: -651.513010 where: bonds (distance) C4'-P energy: -143.151 bonds (distance) P-C4' energy: -124.269 flat angles C4'-P-C4' energy: -145.025 flat angles P-C4'-P energy: -99.271 tors. eta vs tors. theta energy: -139.797 Dist. restrs. and SS energy: -186.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1938.652718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.652718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.318821 (E_RNA) where: Base-Base interactions energy: -1109.425 where: short stacking energy: -535.319 Base-Backbone interact. energy: 3.862 local terms energy: -652.756233 where: bonds (distance) C4'-P energy: -124.107 bonds (distance) P-C4' energy: -129.391 flat angles C4'-P-C4' energy: -147.910 flat angles P-C4'-P energy: -89.429 tors. eta vs tors. theta energy: -161.919 Dist. restrs. and SS energy: -180.334 (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: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1806.251262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.251262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.202069 (E_RNA) where: Base-Base interactions energy: -1012.509 where: short stacking energy: -447.015 Base-Backbone interact. energy: -1.698 local terms energy: -621.995197 where: bonds (distance) C4'-P energy: -142.159 bonds (distance) P-C4' energy: -145.506 flat angles C4'-P-C4' energy: -123.169 flat angles P-C4'-P energy: -91.337 tors. eta vs tors. theta energy: -119.824 Dist. restrs. and SS energy: -170.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1613.166165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.166165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.518083 (E_RNA) where: Base-Base interactions energy: -926.851 where: short stacking energy: -430.008 Base-Backbone interact. energy: -1.071 local terms energy: -506.595314 where: bonds (distance) C4'-P energy: -101.726 bonds (distance) P-C4' energy: -127.945 flat angles C4'-P-C4' energy: -129.257 flat angles P-C4'-P energy: -65.268 tors. eta vs tors. theta energy: -82.399 Dist. restrs. and SS energy: -178.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1390.754460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.754460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.943420 (E_RNA) where: Base-Base interactions energy: -704.991 where: short stacking energy: -349.091 Base-Backbone interact. energy: -0.081 local terms energy: -487.871515 where: bonds (distance) C4'-P energy: -127.117 bonds (distance) P-C4' energy: -114.006 flat angles C4'-P-C4' energy: -113.501 flat angles P-C4'-P energy: -62.525 tors. eta vs tors. theta energy: -70.723 Dist. restrs. and SS energy: -197.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1283.150049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.150049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.802266 (E_RNA) where: Base-Base interactions energy: -648.459 where: short stacking energy: -319.331 Base-Backbone interact. energy: -2.467 local terms energy: -456.876716 where: bonds (distance) C4'-P energy: -111.444 bonds (distance) P-C4' energy: -103.668 flat angles C4'-P-C4' energy: -103.540 flat angles P-C4'-P energy: -90.598 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: -175.348 (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: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1213.130903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.130903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.878781 (E_RNA) where: Base-Base interactions energy: -584.625 where: short stacking energy: -266.365 Base-Backbone interact. energy: -5.114 local terms energy: -450.139486 where: bonds (distance) C4'-P energy: -117.703 bonds (distance) P-C4' energy: -138.863 flat angles C4'-P-C4' energy: -92.262 flat angles P-C4'-P energy: -62.954 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: -173.252 (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: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -2442.263785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.263785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.719177 (E_RNA) where: Base-Base interactions energy: -1474.938 where: short stacking energy: -699.759 Base-Backbone interact. energy: -4.292 local terms energy: -784.488986 where: bonds (distance) C4'-P energy: -144.584 bonds (distance) P-C4' energy: -151.827 flat angles C4'-P-C4' energy: -160.488 flat angles P-C4'-P energy: -107.767 tors. eta vs tors. theta energy: -219.822 Dist. restrs. and SS energy: -178.545 (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: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -2306.409865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.409865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.620972 (E_RNA) where: Base-Base interactions energy: -1372.416 where: short stacking energy: -665.469 Base-Backbone interact. energy: 0.305 local terms energy: -768.509949 where: bonds (distance) C4'-P energy: -145.533 bonds (distance) P-C4' energy: -146.796 flat angles C4'-P-C4' energy: -159.231 flat angles P-C4'-P energy: -107.925 tors. eta vs tors. theta energy: -209.025 Dist. restrs. and SS energy: -165.789 (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: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -2227.216611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.216611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.072178 (E_RNA) where: Base-Base interactions energy: -1330.763 where: short stacking energy: -639.967 Base-Backbone interact. energy: 2.576 local terms energy: -729.884539 where: bonds (distance) C4'-P energy: -127.588 bonds (distance) P-C4' energy: -136.997 flat angles C4'-P-C4' energy: -154.209 flat angles P-C4'-P energy: -106.583 tors. eta vs tors. theta energy: -204.508 Dist. restrs. and SS energy: -169.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -2071.536375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.536375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.444072 (E_RNA) where: Base-Base interactions energy: -1223.947 where: short stacking energy: -549.707 Base-Backbone interact. energy: 2.597 local terms energy: -669.093827 where: bonds (distance) C4'-P energy: -130.374 bonds (distance) P-C4' energy: -141.011 flat angles C4'-P-C4' energy: -149.546 flat angles P-C4'-P energy: -95.317 tors. eta vs tors. theta energy: -152.844 Dist. restrs. and SS energy: -181.092 (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: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1895.890008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.890008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.848472 (E_RNA) where: Base-Base interactions energy: -1076.349 where: short stacking energy: -481.151 Base-Backbone interact. energy: -3.258 local terms energy: -644.241293 where: bonds (distance) C4'-P energy: -136.626 bonds (distance) P-C4' energy: -133.089 flat angles C4'-P-C4' energy: -139.635 flat angles P-C4'-P energy: -100.991 tors. eta vs tors. theta energy: -133.901 Dist. restrs. and SS energy: -172.042 (S_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: 140 Temperature: 1.150000 Total energy: -1788.883291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.883291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.265141 (E_RNA) where: Base-Base interactions energy: -1023.129 where: short stacking energy: -469.310 Base-Backbone interact. energy: 7.645 local terms energy: -593.780551 where: bonds (distance) C4'-P energy: -110.508 bonds (distance) P-C4' energy: -119.572 flat angles C4'-P-C4' energy: -148.878 flat angles P-C4'-P energy: -95.859 tors. eta vs tors. theta energy: -118.963 Dist. restrs. and SS energy: -179.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1583.369269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.369269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.075264 (E_RNA) where: Base-Base interactions energy: -907.293 where: short stacking energy: -404.499 Base-Backbone interact. energy: 2.739 local terms energy: -511.521437 where: bonds (distance) C4'-P energy: -110.572 bonds (distance) P-C4' energy: -122.096 flat angles C4'-P-C4' energy: -124.504 flat angles P-C4'-P energy: -80.593 tors. eta vs tors. theta energy: -73.756 Dist. restrs. and SS energy: -167.294 (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: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1454.379181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.379181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.900269 (E_RNA) where: Base-Base interactions energy: -750.025 where: short stacking energy: -337.152 Base-Backbone interact. energy: 2.470 local terms energy: -520.345398 where: bonds (distance) C4'-P energy: -107.368 bonds (distance) P-C4' energy: -117.744 flat angles C4'-P-C4' energy: -131.249 flat angles P-C4'-P energy: -102.418 tors. eta vs tors. theta energy: -61.566 Dist. restrs. and SS energy: -186.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1238.058805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.058805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.756284 (E_RNA) where: Base-Base interactions energy: -584.582 where: short stacking energy: -276.911 Base-Backbone interact. energy: -3.012 local terms energy: -487.162048 where: bonds (distance) C4'-P energy: -140.266 bonds (distance) P-C4' energy: -119.344 flat angles C4'-P-C4' energy: -105.677 flat angles P-C4'-P energy: -71.672 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: -163.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1196.444333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.444333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.869343 (E_RNA) where: Base-Base interactions energy: -579.040 where: short stacking energy: -274.723 Base-Backbone interact. energy: -5.776 local terms energy: -438.053317 where: bonds (distance) C4'-P energy: -105.900 bonds (distance) P-C4' energy: -123.862 flat angles C4'-P-C4' energy: -118.253 flat angles P-C4'-P energy: -62.104 tors. eta vs tors. theta energy: -27.934 Dist. restrs. and SS energy: -173.575 (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: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -2472.268930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.268930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.398419 (E_RNA) where: Base-Base interactions energy: -1506.047 where: short stacking energy: -720.731 Base-Backbone interact. energy: -1.327 local terms energy: -780.024887 where: bonds (distance) C4'-P energy: -147.657 bonds (distance) P-C4' energy: -139.155 flat angles C4'-P-C4' energy: -165.960 flat angles P-C4'-P energy: -114.437 tors. eta vs tors. theta energy: -212.816 Dist. restrs. and SS energy: -184.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -2292.240996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.240996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.210015 (E_RNA) where: Base-Base interactions energy: -1366.911 where: short stacking energy: -646.893 Base-Backbone interact. energy: -2.435 local terms energy: -748.863746 where: bonds (distance) C4'-P energy: -149.466 bonds (distance) P-C4' energy: -150.677 flat angles C4'-P-C4' energy: -152.104 flat angles P-C4'-P energy: -100.155 tors. eta vs tors. theta energy: -196.462 Dist. restrs. and SS energy: -174.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -2210.850758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.850758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.903431 (E_RNA) where: Base-Base interactions energy: -1304.696 where: short stacking energy: -628.121 Base-Backbone interact. energy: -0.450 local terms energy: -733.757534 where: bonds (distance) C4'-P energy: -145.221 bonds (distance) P-C4' energy: -129.148 flat angles C4'-P-C4' energy: -161.115 flat angles P-C4'-P energy: -113.555 tors. eta vs tors. theta energy: -184.719 Dist. restrs. and SS energy: -171.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -2077.512802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.512802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.210552 (E_RNA) where: Base-Base interactions energy: -1248.991 where: short stacking energy: -562.662 Base-Backbone interact. energy: 1.126 local terms energy: -643.345329 where: bonds (distance) C4'-P energy: -131.531 bonds (distance) P-C4' energy: -139.238 flat angles C4'-P-C4' energy: -146.691 flat angles P-C4'-P energy: -71.886 tors. eta vs tors. theta energy: -153.999 Dist. restrs. and SS energy: -186.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1883.549566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.549566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.911732 (E_RNA) where: Base-Base interactions energy: -1091.230 where: short stacking energy: -513.280 Base-Backbone interact. energy: -0.534 local terms energy: -614.147266 where: bonds (distance) C4'-P energy: -128.466 bonds (distance) P-C4' energy: -130.096 flat angles C4'-P-C4' energy: -135.273 flat angles P-C4'-P energy: -93.948 tors. eta vs tors. theta energy: -126.364 Dist. restrs. and SS energy: -177.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1825.794577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.794577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.684214 (E_RNA) where: Base-Base interactions energy: -1027.660 where: short stacking energy: -464.642 Base-Backbone interact. energy: -1.222 local terms energy: -614.803119 where: bonds (distance) C4'-P energy: -131.670 bonds (distance) P-C4' energy: -128.146 flat angles C4'-P-C4' energy: -130.695 flat angles P-C4'-P energy: -87.695 tors. eta vs tors. theta energy: -136.597 Dist. restrs. and SS energy: -182.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1568.706292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.706292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.418942 (E_RNA) where: Base-Base interactions energy: -884.786 where: short stacking energy: -417.056 Base-Backbone interact. energy: 1.212 local terms energy: -503.844573 where: bonds (distance) C4'-P energy: -96.922 bonds (distance) P-C4' energy: -132.846 flat angles C4'-P-C4' energy: -129.362 flat angles P-C4'-P energy: -61.332 tors. eta vs tors. theta energy: -83.383 Dist. restrs. and SS energy: -181.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1366.405400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.405400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.617828 (E_RNA) where: Base-Base interactions energy: -703.532 where: short stacking energy: -327.528 Base-Backbone interact. energy: -2.892 local terms energy: -484.194323 where: bonds (distance) C4'-P energy: -124.908 bonds (distance) P-C4' energy: -129.882 flat angles C4'-P-C4' energy: -119.010 flat angles P-C4'-P energy: -58.963 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: -175.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1340.039442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.039442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.592012 (E_RNA) where: Base-Base interactions energy: -693.452 where: short stacking energy: -309.944 Base-Backbone interact. energy: -1.667 local terms energy: -474.472974 where: bonds (distance) C4'-P energy: -105.208 bonds (distance) P-C4' energy: -117.659 flat angles C4'-P-C4' energy: -114.875 flat angles P-C4'-P energy: -78.697 tors. eta vs tors. theta energy: -58.034 Dist. restrs. and SS energy: -170.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1183.612592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.612592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.277707 (E_RNA) where: Base-Base interactions energy: -567.976 where: short stacking energy: -240.713 Base-Backbone interact. energy: -2.186 local terms energy: -426.116249 where: bonds (distance) C4'-P energy: -111.031 bonds (distance) P-C4' energy: -104.923 flat angles C4'-P-C4' energy: -111.004 flat angles P-C4'-P energy: -71.132 tors. eta vs tors. theta energy: -28.026 Dist. restrs. and SS energy: -187.335 (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: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -2441.833293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.833293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.765536 (E_RNA) where: Base-Base interactions energy: -1484.206 where: short stacking energy: -688.490 Base-Backbone interact. energy: 0.662 local terms energy: -775.221193 where: bonds (distance) C4'-P energy: -139.905 bonds (distance) P-C4' energy: -154.866 flat angles C4'-P-C4' energy: -152.295 flat angles P-C4'-P energy: -108.224 tors. eta vs tors. theta energy: -219.930 Dist. restrs. and SS energy: -183.068 (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: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -2301.131354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.131354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.484893 (E_RNA) where: Base-Base interactions energy: -1383.024 where: short stacking energy: -684.724 Base-Backbone interact. energy: 1.282 local terms energy: -743.743178 where: bonds (distance) C4'-P energy: -135.404 bonds (distance) P-C4' energy: -135.668 flat angles C4'-P-C4' energy: -166.227 flat angles P-C4'-P energy: -99.276 tors. eta vs tors. theta energy: -207.167 Dist. restrs. and SS energy: -175.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -2168.303634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.303634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.154502 (E_RNA) where: Base-Base interactions energy: -1281.350 where: short stacking energy: -642.918 Base-Backbone interact. energy: 1.571 local terms energy: -720.375369 where: bonds (distance) C4'-P energy: -139.387 bonds (distance) P-C4' energy: -148.711 flat angles C4'-P-C4' energy: -146.077 flat angles P-C4'-P energy: -94.261 tors. eta vs tors. theta energy: -191.938 Dist. restrs. and SS energy: -168.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -2068.792007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.792007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.855603 (E_RNA) where: Base-Base interactions energy: -1190.905 where: short stacking energy: -558.410 Base-Backbone interact. energy: -3.172 local terms energy: -684.778622 where: bonds (distance) C4'-P energy: -132.209 bonds (distance) P-C4' energy: -139.430 flat angles C4'-P-C4' energy: -139.877 flat angles P-C4'-P energy: -109.471 tors. eta vs tors. theta energy: -163.792 Dist. restrs. and SS energy: -189.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1883.087688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.087688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.380124 (E_RNA) where: Base-Base interactions energy: -1064.822 where: short stacking energy: -498.310 Base-Backbone interact. energy: -1.896 local terms energy: -627.662327 where: bonds (distance) C4'-P energy: -145.189 bonds (distance) P-C4' energy: -124.150 flat angles C4'-P-C4' energy: -146.901 flat angles P-C4'-P energy: -90.739 tors. eta vs tors. theta energy: -120.684 Dist. restrs. and SS energy: -188.708 (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: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1854.088230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.088230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.953788 (E_RNA) where: Base-Base interactions energy: -1080.244 where: short stacking energy: -473.860 Base-Backbone interact. energy: -3.894 local terms energy: -591.815791 where: bonds (distance) C4'-P energy: -116.794 bonds (distance) P-C4' energy: -117.653 flat angles C4'-P-C4' energy: -141.204 flat angles P-C4'-P energy: -86.252 tors. eta vs tors. theta energy: -129.912 Dist. restrs. and SS energy: -178.134 (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: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1602.715104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.715104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.059164 (E_RNA) where: Base-Base interactions energy: -862.274 where: short stacking energy: -385.641 Base-Backbone interact. energy: -0.643 local terms energy: -558.142518 where: bonds (distance) C4'-P energy: -128.521 bonds (distance) P-C4' energy: -120.566 flat angles C4'-P-C4' energy: -131.042 flat angles P-C4'-P energy: -96.263 tors. eta vs tors. theta energy: -81.751 Dist. restrs. and SS energy: -181.656 (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: 142 Temperature: 1.250000 Total energy: -1322.365695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.365695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.748743 (E_RNA) where: Base-Base interactions energy: -664.206 where: short stacking energy: -305.073 Base-Backbone interact. energy: 1.774 local terms energy: -481.316797 where: bonds (distance) C4'-P energy: -112.864 bonds (distance) P-C4' energy: -135.527 flat angles C4'-P-C4' energy: -120.154 flat angles P-C4'-P energy: -80.028 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: -178.617 (S_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: 142 Temperature: 1.300000 Total energy: -1390.410492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.410492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.399440 (E_RNA) where: Base-Base interactions energy: -696.905 where: short stacking energy: -289.146 Base-Backbone interact. energy: -4.117 local terms energy: -514.377126 where: bonds (distance) C4'-P energy: -112.195 bonds (distance) P-C4' energy: -118.694 flat angles C4'-P-C4' energy: -125.083 flat angles P-C4'-P energy: -96.550 tors. eta vs tors. theta energy: -61.854 Dist. restrs. and SS energy: -175.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1149.209452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.209452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.637633 (E_RNA) where: Base-Base interactions energy: -554.514 where: short stacking energy: -259.101 Base-Backbone interact. energy: 2.620 local terms energy: -433.743142 where: bonds (distance) C4'-P energy: -112.723 bonds (distance) P-C4' energy: -143.831 flat angles C4'-P-C4' energy: -97.518 flat angles P-C4'-P energy: -74.092 tors. eta vs tors. theta energy: -5.580 Dist. restrs. and SS energy: -163.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -2444.143846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.143846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.983046 (E_RNA) where: Base-Base interactions energy: -1469.190 where: short stacking energy: -735.162 Base-Backbone interact. energy: -5.597 local terms energy: -782.196231 where: bonds (distance) C4'-P energy: -130.156 bonds (distance) P-C4' energy: -149.236 flat angles C4'-P-C4' energy: -164.433 flat angles P-C4'-P energy: -111.801 tors. eta vs tors. theta energy: -226.570 Dist. restrs. and SS energy: -187.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -2298.735125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.735125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.043917 (E_RNA) where: Base-Base interactions energy: -1381.419 where: short stacking energy: -686.434 Base-Backbone interact. energy: -3.072 local terms energy: -743.552611 where: bonds (distance) C4'-P energy: -126.527 bonds (distance) P-C4' energy: -141.600 flat angles C4'-P-C4' energy: -145.664 flat angles P-C4'-P energy: -111.112 tors. eta vs tors. theta energy: -218.649 Dist. restrs. and SS energy: -170.691 (S_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: 143 Temperature: 1.000000 Total energy: -2216.337670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.337670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.454781 (E_RNA) where: Base-Base interactions energy: -1321.187 where: short stacking energy: -624.843 Base-Backbone interact. energy: -2.108 local terms energy: -731.160322 where: bonds (distance) C4'-P energy: -122.600 bonds (distance) P-C4' energy: -143.197 flat angles C4'-P-C4' energy: -152.446 flat angles P-C4'-P energy: -108.350 tors. eta vs tors. theta energy: -204.567 Dist. restrs. and SS energy: -161.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -2136.559488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.559488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.959503 (E_RNA) where: Base-Base interactions energy: -1259.435 where: short stacking energy: -603.618 Base-Backbone interact. energy: -3.052 local terms energy: -684.473477 where: bonds (distance) C4'-P energy: -111.100 bonds (distance) P-C4' energy: -141.027 flat angles C4'-P-C4' energy: -153.257 flat angles P-C4'-P energy: -105.281 tors. eta vs tors. theta energy: -173.810 Dist. restrs. and SS energy: -189.600 (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: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1857.853264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.853264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.159308 (E_RNA) where: Base-Base interactions energy: -1098.547 where: short stacking energy: -492.408 Base-Backbone interact. energy: -3.524 local terms energy: -577.087968 where: bonds (distance) C4'-P energy: -127.379 bonds (distance) P-C4' energy: -133.079 flat angles C4'-P-C4' energy: -128.011 flat angles P-C4'-P energy: -70.259 tors. eta vs tors. theta energy: -118.359 Dist. restrs. and SS energy: -178.694 (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: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1753.499655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.499655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.842717 (E_RNA) where: Base-Base interactions energy: -993.712 where: short stacking energy: -474.058 Base-Backbone interact. energy: 0.573 local terms energy: -580.703649 where: bonds (distance) C4'-P energy: -132.338 bonds (distance) P-C4' energy: -111.300 flat angles C4'-P-C4' energy: -138.404 flat angles P-C4'-P energy: -80.096 tors. eta vs tors. theta energy: -118.565 Dist. restrs. and SS energy: -179.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1642.045016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.045016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.192795 (E_RNA) where: Base-Base interactions energy: -915.118 where: short stacking energy: -402.743 Base-Backbone interact. energy: 0.324 local terms energy: -539.398256 where: bonds (distance) C4'-P energy: -122.450 bonds (distance) P-C4' energy: -142.321 flat angles C4'-P-C4' energy: -113.059 flat angles P-C4'-P energy: -67.737 tors. eta vs tors. theta energy: -93.830 Dist. restrs. and SS energy: -187.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1346.925395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.925395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.784814 (E_RNA) where: Base-Base interactions energy: -697.755 where: short stacking energy: -333.468 Base-Backbone interact. energy: 0.545 local terms energy: -469.575143 where: bonds (distance) C4'-P energy: -106.459 bonds (distance) P-C4' energy: -118.582 flat angles C4'-P-C4' energy: -111.775 flat angles P-C4'-P energy: -79.532 tors. eta vs tors. theta energy: -53.226 Dist. restrs. and SS energy: -180.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1244.889119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.889119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.356052 (E_RNA) where: Base-Base interactions energy: -608.552 where: short stacking energy: -285.379 Base-Backbone interact. energy: 1.833 local terms energy: -444.636228 where: bonds (distance) C4'-P energy: -109.670 bonds (distance) P-C4' energy: -115.661 flat angles C4'-P-C4' energy: -105.821 flat angles P-C4'-P energy: -76.806 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: -193.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1177.110714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.110714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.260461 (E_RNA) where: Base-Base interactions energy: -580.363 where: short stacking energy: -273.771 Base-Backbone interact. energy: -1.051 local terms energy: -414.846422 where: bonds (distance) C4'-P energy: -88.862 bonds (distance) P-C4' energy: -127.062 flat angles C4'-P-C4' energy: -116.393 flat angles P-C4'-P energy: -71.839 tors. eta vs tors. theta energy: -10.690 Dist. restrs. and SS energy: -180.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -2456.280847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.280847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.495026 (E_RNA) where: Base-Base interactions energy: -1485.406 where: short stacking energy: -724.076 Base-Backbone interact. energy: -4.476 local terms energy: -780.612976 where: bonds (distance) C4'-P energy: -143.865 bonds (distance) P-C4' energy: -135.937 flat angles C4'-P-C4' energy: -165.906 flat angles P-C4'-P energy: -111.118 tors. eta vs tors. theta energy: -223.787 Dist. restrs. and SS energy: -185.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -2270.717821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.717821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.646813 (E_RNA) where: Base-Base interactions energy: -1368.874 where: short stacking energy: -677.847 Base-Backbone interact. energy: -3.096 local terms energy: -727.676947 where: bonds (distance) C4'-P energy: -132.633 bonds (distance) P-C4' energy: -145.597 flat angles C4'-P-C4' energy: -146.896 flat angles P-C4'-P energy: -102.344 tors. eta vs tors. theta energy: -200.208 Dist. restrs. and SS energy: -171.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -2217.869641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.869641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.451316 (E_RNA) where: Base-Base interactions energy: -1334.421 where: short stacking energy: -633.384 Base-Backbone interact. energy: -2.917 local terms energy: -717.113666 where: bonds (distance) C4'-P energy: -135.378 bonds (distance) P-C4' energy: -123.414 flat angles C4'-P-C4' energy: -157.774 flat angles P-C4'-P energy: -110.475 tors. eta vs tors. theta energy: -190.073 Dist. restrs. and SS energy: -163.418 (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: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -2056.252508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.252508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.219593 (E_RNA) where: Base-Base interactions energy: -1218.669 where: short stacking energy: -532.971 Base-Backbone interact. energy: -1.115 local terms energy: -650.435669 where: bonds (distance) C4'-P energy: -129.421 bonds (distance) P-C4' energy: -140.932 flat angles C4'-P-C4' energy: -147.072 flat angles P-C4'-P energy: -99.003 tors. eta vs tors. theta energy: -134.007 Dist. restrs. and SS energy: -186.033 (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: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1892.440811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.440811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.484460 (E_RNA) where: Base-Base interactions energy: -1060.470 where: short stacking energy: -502.622 Base-Backbone interact. energy: 0.243 local terms energy: -642.257571 where: bonds (distance) C4'-P energy: -116.982 bonds (distance) P-C4' energy: -141.503 flat angles C4'-P-C4' energy: -151.990 flat angles P-C4'-P energy: -90.798 tors. eta vs tors. theta energy: -140.984 Dist. restrs. and SS energy: -189.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1688.651849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.651849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.865718 (E_RNA) where: Base-Base interactions energy: -930.393 where: short stacking energy: -424.521 Base-Backbone interact. energy: -3.696 local terms energy: -578.776914 where: bonds (distance) C4'-P energy: -112.726 bonds (distance) P-C4' energy: -158.478 flat angles C4'-P-C4' energy: -129.687 flat angles P-C4'-P energy: -79.270 tors. eta vs tors. theta energy: -98.616 Dist. restrs. and SS energy: -175.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1626.417429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.417429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.499816 (E_RNA) where: Base-Base interactions energy: -882.205 where: short stacking energy: -415.153 Base-Backbone interact. energy: 7.203 local terms energy: -580.497795 where: bonds (distance) C4'-P energy: -131.618 bonds (distance) P-C4' energy: -130.837 flat angles C4'-P-C4' energy: -132.698 flat angles P-C4'-P energy: -83.269 tors. eta vs tors. theta energy: -102.076 Dist. restrs. and SS energy: -170.918 (S_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: 144 Temperature: 1.250000 Total energy: -1317.300398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.300398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.779323 (E_RNA) where: Base-Base interactions energy: -673.224 where: short stacking energy: -318.394 Base-Backbone interact. energy: 1.108 local terms energy: -470.663039 where: bonds (distance) C4'-P energy: -123.638 bonds (distance) P-C4' energy: -117.393 flat angles C4'-P-C4' energy: -116.930 flat angles P-C4'-P energy: -67.939 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: -174.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1266.237719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.237719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.475364 (E_RNA) where: Base-Base interactions energy: -622.055 where: short stacking energy: -262.562 Base-Backbone interact. energy: 2.197 local terms energy: -461.617358 where: bonds (distance) C4'-P energy: -118.136 bonds (distance) P-C4' energy: -118.743 flat angles C4'-P-C4' energy: -119.400 flat angles P-C4'-P energy: -78.127 tors. eta vs tors. theta energy: -27.211 Dist. restrs. and SS energy: -184.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1180.526712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.526712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.363487 (E_RNA) where: Base-Base interactions energy: -579.738 where: short stacking energy: -267.378 Base-Backbone interact. energy: 1.484 local terms energy: -419.109824 where: bonds (distance) C4'-P energy: -111.696 bonds (distance) P-C4' energy: -99.239 flat angles C4'-P-C4' energy: -121.416 flat angles P-C4'-P energy: -62.672 tors. eta vs tors. theta energy: -24.087 Dist. restrs. and SS energy: -183.163 (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: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -2484.860482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.860482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.633763 (E_RNA) where: Base-Base interactions energy: -1511.352 where: short stacking energy: -738.816 Base-Backbone interact. energy: -2.793 local terms energy: -788.489176 where: bonds (distance) C4'-P energy: -140.278 bonds (distance) P-C4' energy: -146.022 flat angles C4'-P-C4' energy: -166.112 flat angles P-C4'-P energy: -114.831 tors. eta vs tors. theta energy: -221.247 Dist. restrs. and SS energy: -182.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -2297.258148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.258148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.312501 (E_RNA) where: Base-Base interactions energy: -1369.244 where: short stacking energy: -656.077 Base-Backbone interact. energy: 0.631 local terms energy: -755.699540 where: bonds (distance) C4'-P energy: -129.708 bonds (distance) P-C4' energy: -151.786 flat angles C4'-P-C4' energy: -156.842 flat angles P-C4'-P energy: -118.704 tors. eta vs tors. theta energy: -198.659 Dist. restrs. and SS energy: -172.946 (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: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -2219.685165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.685165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.207169 (E_RNA) where: Base-Base interactions energy: -1313.119 where: short stacking energy: -635.573 Base-Backbone interact. energy: -2.179 local terms energy: -739.909183 where: bonds (distance) C4'-P energy: -127.229 bonds (distance) P-C4' energy: -149.801 flat angles C4'-P-C4' energy: -160.319 flat angles P-C4'-P energy: -114.893 tors. eta vs tors. theta energy: -187.667 Dist. restrs. and SS energy: -164.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -2074.302033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.302033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.594096 (E_RNA) where: Base-Base interactions energy: -1195.799 where: short stacking energy: -538.424 Base-Backbone interact. energy: 7.585 local terms energy: -698.379819 where: bonds (distance) C4'-P energy: -144.849 bonds (distance) P-C4' energy: -137.924 flat angles C4'-P-C4' energy: -159.665 flat angles P-C4'-P energy: -100.887 tors. eta vs tors. theta energy: -155.055 Dist. restrs. and SS energy: -187.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1901.162726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.162726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.077199 (E_RNA) where: Base-Base interactions energy: -1097.160 where: short stacking energy: -508.894 Base-Backbone interact. energy: -1.521 local terms energy: -624.396171 where: bonds (distance) C4'-P energy: -123.829 bonds (distance) P-C4' energy: -127.054 flat angles C4'-P-C4' energy: -150.697 flat angles P-C4'-P energy: -98.933 tors. eta vs tors. theta energy: -123.883 Dist. restrs. and SS energy: -178.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1707.954813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.954813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.573136 (E_RNA) where: Base-Base interactions energy: -929.596 where: short stacking energy: -421.535 Base-Backbone interact. energy: -0.512 local terms energy: -587.464808 where: bonds (distance) C4'-P energy: -126.711 bonds (distance) P-C4' energy: -152.803 flat angles C4'-P-C4' energy: -123.616 flat angles P-C4'-P energy: -87.055 tors. eta vs tors. theta energy: -97.280 Dist. restrs. and SS energy: -190.382 (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: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1570.605650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.605650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.002978 (E_RNA) where: Base-Base interactions energy: -872.549 where: short stacking energy: -423.826 Base-Backbone interact. energy: 0.218 local terms energy: -518.671571 where: bonds (distance) C4'-P energy: -115.752 bonds (distance) P-C4' energy: -108.560 flat angles C4'-P-C4' energy: -141.217 flat angles P-C4'-P energy: -75.955 tors. eta vs tors. theta energy: -77.188 Dist. restrs. and SS energy: -179.603 (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: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1386.065190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.065190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.464522 (E_RNA) where: Base-Base interactions energy: -702.171 where: short stacking energy: -342.888 Base-Backbone interact. energy: -0.195 local terms energy: -496.098641 where: bonds (distance) C4'-P energy: -100.189 bonds (distance) P-C4' energy: -122.560 flat angles C4'-P-C4' energy: -138.340 flat angles P-C4'-P energy: -71.178 tors. eta vs tors. theta energy: -63.831 Dist. restrs. and SS energy: -187.601 (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: 145 Temperature: 1.300000 Total energy: -1219.322366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.322366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.585197 (E_RNA) where: Base-Base interactions energy: -602.186 where: short stacking energy: -282.367 Base-Backbone interact. energy: 2.274 local terms energy: -440.673912 where: bonds (distance) C4'-P energy: -122.271 bonds (distance) P-C4' energy: -117.156 flat angles C4'-P-C4' energy: -110.754 flat angles P-C4'-P energy: -76.219 tors. eta vs tors. theta energy: -14.274 Dist. restrs. and SS energy: -178.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1203.765309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.765309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.747352 (E_RNA) where: Base-Base interactions energy: -623.336 where: short stacking energy: -282.889 Base-Backbone interact. energy: -1.357 local terms energy: -400.054404 where: bonds (distance) C4'-P energy: -96.150 bonds (distance) P-C4' energy: -116.185 flat angles C4'-P-C4' energy: -106.329 flat angles P-C4'-P energy: -61.336 tors. eta vs tors. theta energy: -20.054 Dist. restrs. and SS energy: -179.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -2494.181366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.181366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.381503 (E_RNA) where: Base-Base interactions energy: -1520.027 where: short stacking energy: -725.532 Base-Backbone interact. energy: -1.608 local terms energy: -795.746176 where: bonds (distance) C4'-P energy: -149.204 bonds (distance) P-C4' energy: -143.644 flat angles C4'-P-C4' energy: -170.859 flat angles P-C4'-P energy: -113.583 tors. eta vs tors. theta energy: -218.456 Dist. restrs. and SS energy: -176.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -2293.965158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.965158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.604982 (E_RNA) where: Base-Base interactions energy: -1384.265 where: short stacking energy: -676.995 Base-Backbone interact. energy: -2.589 local terms energy: -734.750345 where: bonds (distance) C4'-P energy: -129.409 bonds (distance) P-C4' energy: -130.826 flat angles C4'-P-C4' energy: -174.137 flat angles P-C4'-P energy: -98.970 tors. eta vs tors. theta energy: -201.408 Dist. restrs. and SS energy: -172.360 (S_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: 146 Temperature: 1.000000 Total energy: -2218.024536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.024536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.544640 (E_RNA) where: Base-Base interactions energy: -1295.364 where: short stacking energy: -608.045 Base-Backbone interact. energy: -2.185 local terms energy: -757.996114 where: bonds (distance) C4'-P energy: -134.680 bonds (distance) P-C4' energy: -155.577 flat angles C4'-P-C4' energy: -162.902 flat angles P-C4'-P energy: -113.538 tors. eta vs tors. theta energy: -191.299 Dist. restrs. and SS energy: -162.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -2080.218923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.218923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.486665 (E_RNA) where: Base-Base interactions energy: -1198.359 where: short stacking energy: -569.112 Base-Backbone interact. energy: -4.375 local terms energy: -690.753001 where: bonds (distance) C4'-P energy: -141.089 bonds (distance) P-C4' energy: -136.277 flat angles C4'-P-C4' energy: -156.677 flat angles P-C4'-P energy: -98.146 tors. eta vs tors. theta energy: -158.564 Dist. restrs. and SS energy: -186.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1973.786299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.786299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.646649 (E_RNA) where: Base-Base interactions energy: -1167.377 where: short stacking energy: -526.208 Base-Backbone interact. energy: 1.852 local terms energy: -637.121982 where: bonds (distance) C4'-P energy: -127.264 bonds (distance) P-C4' energy: -130.224 flat angles C4'-P-C4' energy: -147.681 flat angles P-C4'-P energy: -104.571 tors. eta vs tors. theta energy: -127.383 Dist. restrs. and SS energy: -171.140 (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: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1733.965159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.965159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.210139 (E_RNA) where: Base-Base interactions energy: -981.982 where: short stacking energy: -442.340 Base-Backbone interact. energy: 0.405 local terms energy: -570.633952 where: bonds (distance) C4'-P energy: -106.419 bonds (distance) P-C4' energy: -136.813 flat angles C4'-P-C4' energy: -135.818 flat angles P-C4'-P energy: -82.781 tors. eta vs tors. theta energy: -108.802 Dist. restrs. and SS energy: -181.755 (S_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: 146 Temperature: 1.200000 Total energy: -1571.288627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.288627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.736865 (E_RNA) where: Base-Base interactions energy: -878.469 where: short stacking energy: -402.838 Base-Backbone interact. energy: -3.612 local terms energy: -516.655674 where: bonds (distance) C4'-P energy: -106.994 bonds (distance) P-C4' energy: -134.734 flat angles C4'-P-C4' energy: -126.259 flat angles P-C4'-P energy: -81.473 tors. eta vs tors. theta energy: -67.195 Dist. restrs. and SS energy: -172.552 (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: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1398.288291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.288291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.021961 (E_RNA) where: Base-Base interactions energy: -728.886 where: short stacking energy: -357.769 Base-Backbone interact. energy: 1.415 local terms energy: -486.550169 where: bonds (distance) C4'-P energy: -119.975 bonds (distance) P-C4' energy: -125.051 flat angles C4'-P-C4' energy: -95.257 flat angles P-C4'-P energy: -79.399 tors. eta vs tors. theta energy: -66.868 Dist. restrs. and SS energy: -184.266 (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: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1283.341344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.341344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.637245 (E_RNA) where: Base-Base interactions energy: -645.147 where: short stacking energy: -297.280 Base-Backbone interact. energy: -2.779 local terms energy: -451.711418 where: bonds (distance) C4'-P energy: -115.934 bonds (distance) P-C4' energy: -105.000 flat angles C4'-P-C4' energy: -108.426 flat angles P-C4'-P energy: -72.244 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: -183.704 (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: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1166.072965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.072965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.620389 (E_RNA) where: Base-Base interactions energy: -566.378 where: short stacking energy: -257.873 Base-Backbone interact. energy: -2.965 local terms energy: -422.277140 where: bonds (distance) C4'-P energy: -96.558 bonds (distance) P-C4' energy: -129.850 flat angles C4'-P-C4' energy: -96.009 flat angles P-C4'-P energy: -85.928 tors. eta vs tors. theta energy: -13.932 Dist. restrs. and SS energy: -174.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -2467.884842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.884842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.556161 (E_RNA) where: Base-Base interactions energy: -1485.327 where: short stacking energy: -749.202 Base-Backbone interact. energy: -1.241 local terms energy: -802.988366 where: bonds (distance) C4'-P energy: -134.140 bonds (distance) P-C4' energy: -159.981 flat angles C4'-P-C4' energy: -169.388 flat angles P-C4'-P energy: -108.201 tors. eta vs tors. theta energy: -231.279 Dist. restrs. and SS energy: -178.329 (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: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -2308.117506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.117506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.330714 (E_RNA) where: Base-Base interactions energy: -1365.470 where: short stacking energy: -662.357 Base-Backbone interact. energy: -2.446 local terms energy: -770.414780 where: bonds (distance) C4'-P energy: -142.634 bonds (distance) P-C4' energy: -160.322 flat angles C4'-P-C4' energy: -162.312 flat angles P-C4'-P energy: -106.501 tors. eta vs tors. theta energy: -198.646 Dist. restrs. and SS energy: -169.787 (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: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -2208.119178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.119178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.446104 (E_RNA) where: Base-Base interactions energy: -1324.811 where: short stacking energy: -617.208 Base-Backbone interact. energy: -1.557 local terms energy: -722.077572 where: bonds (distance) C4'-P energy: -118.409 bonds (distance) P-C4' energy: -143.647 flat angles C4'-P-C4' energy: -163.763 flat angles P-C4'-P energy: -109.773 tors. eta vs tors. theta energy: -186.485 Dist. restrs. and SS energy: -159.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -2053.544610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.544610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.526068 (E_RNA) where: Base-Base interactions energy: -1186.871 where: short stacking energy: -548.878 Base-Backbone interact. energy: -5.083 local terms energy: -674.571766 where: bonds (distance) C4'-P energy: -133.682 bonds (distance) P-C4' energy: -147.899 flat angles C4'-P-C4' energy: -143.698 flat angles P-C4'-P energy: -100.001 tors. eta vs tors. theta energy: -149.291 Dist. restrs. and SS energy: -187.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1857.674879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.674879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.480271 (E_RNA) where: Base-Base interactions energy: -1051.592 where: short stacking energy: -488.953 Base-Backbone interact. energy: 2.857 local terms energy: -636.745794 where: bonds (distance) C4'-P energy: -133.387 bonds (distance) P-C4' energy: -122.144 flat angles C4'-P-C4' energy: -146.136 flat angles P-C4'-P energy: -91.358 tors. eta vs tors. theta energy: -143.721 Dist. restrs. and SS energy: -172.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1771.476618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.476618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.626675 (E_RNA) where: Base-Base interactions energy: -987.565 where: short stacking energy: -452.676 Base-Backbone interact. energy: -0.927 local terms energy: -601.135108 where: bonds (distance) C4'-P energy: -130.689 bonds (distance) P-C4' energy: -118.553 flat angles C4'-P-C4' energy: -123.757 flat angles P-C4'-P energy: -109.470 tors. eta vs tors. theta energy: -118.667 Dist. restrs. and SS energy: -181.850 (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: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1625.848869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.848869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.708643 (E_RNA) where: Base-Base interactions energy: -922.333 where: short stacking energy: -407.897 Base-Backbone interact. energy: -0.046 local terms energy: -522.330267 where: bonds (distance) C4'-P energy: -114.012 bonds (distance) P-C4' energy: -122.555 flat angles C4'-P-C4' energy: -104.186 flat angles P-C4'-P energy: -84.957 tors. eta vs tors. theta energy: -96.621 Dist. restrs. and SS energy: -181.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1340.842206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.842206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.385247 (E_RNA) where: Base-Base interactions energy: -695.338 where: short stacking energy: -311.853 Base-Backbone interact. energy: -1.977 local terms energy: -464.070362 where: bonds (distance) C4'-P energy: -124.097 bonds (distance) P-C4' energy: -99.145 flat angles C4'-P-C4' energy: -119.202 flat angles P-C4'-P energy: -81.835 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: -179.457 (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: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1339.835717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.835717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.235592 (E_RNA) where: Base-Base interactions energy: -696.259 where: short stacking energy: -314.280 Base-Backbone interact. energy: -3.609 local terms energy: -462.367583 where: bonds (distance) C4'-P energy: -106.259 bonds (distance) P-C4' energy: -128.610 flat angles C4'-P-C4' energy: -124.089 flat angles P-C4'-P energy: -62.778 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: -177.600 (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: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1192.706889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.706889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.488898 (E_RNA) where: Base-Base interactions energy: -593.836 where: short stacking energy: -283.935 Base-Backbone interact. energy: 1.133 local terms energy: -434.785873 where: bonds (distance) C4'-P energy: -98.724 bonds (distance) P-C4' energy: -133.801 flat angles C4'-P-C4' energy: -111.867 flat angles P-C4'-P energy: -47.533 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: -165.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -2470.366766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.366766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.213387 (E_RNA) where: Base-Base interactions energy: -1491.465 where: short stacking energy: -725.716 Base-Backbone interact. energy: -2.631 local terms energy: -794.117200 where: bonds (distance) C4'-P energy: -144.402 bonds (distance) P-C4' energy: -151.900 flat angles C4'-P-C4' energy: -167.511 flat angles P-C4'-P energy: -113.148 tors. eta vs tors. theta energy: -217.155 Dist. restrs. and SS energy: -182.153 (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: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -2300.867806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.867806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.797675 (E_RNA) where: Base-Base interactions energy: -1387.181 where: short stacking energy: -650.218 Base-Backbone interact. energy: -2.911 local terms energy: -741.705357 where: bonds (distance) C4'-P energy: -130.233 bonds (distance) P-C4' energy: -157.026 flat angles C4'-P-C4' energy: -167.636 flat angles P-C4'-P energy: -94.885 tors. eta vs tors. theta energy: -191.925 Dist. restrs. and SS energy: -169.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -2194.856796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.856796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.274412 (E_RNA) where: Base-Base interactions energy: -1315.449 where: short stacking energy: -635.297 Base-Backbone interact. energy: -1.946 local terms energy: -714.879710 where: bonds (distance) C4'-P energy: -129.401 bonds (distance) P-C4' energy: -142.611 flat angles C4'-P-C4' energy: -160.763 flat angles P-C4'-P energy: -82.556 tors. eta vs tors. theta energy: -199.548 Dist. restrs. and SS energy: -162.582 (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: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -2073.411653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.411653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.963644 (E_RNA) where: Base-Base interactions energy: -1256.004 where: short stacking energy: -575.866 Base-Backbone interact. energy: -5.147 local terms energy: -635.812939 where: bonds (distance) C4'-P energy: -113.808 bonds (distance) P-C4' energy: -132.354 flat angles C4'-P-C4' energy: -131.869 flat angles P-C4'-P energy: -100.750 tors. eta vs tors. theta energy: -157.033 Dist. restrs. and SS energy: -176.448 (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: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1875.225361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.225361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.142546 (E_RNA) where: Base-Base interactions energy: -1072.303 where: short stacking energy: -497.953 Base-Backbone interact. energy: -0.682 local terms energy: -633.157888 where: bonds (distance) C4'-P energy: -120.078 bonds (distance) P-C4' energy: -134.659 flat angles C4'-P-C4' energy: -145.148 flat angles P-C4'-P energy: -106.921 tors. eta vs tors. theta energy: -126.352 Dist. restrs. and SS energy: -169.083 (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: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1748.907926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.907926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.607324 (E_RNA) where: Base-Base interactions energy: -999.031 where: short stacking energy: -473.996 Base-Backbone interact. energy: -2.156 local terms energy: -560.419789 where: bonds (distance) C4'-P energy: -119.897 bonds (distance) P-C4' energy: -125.136 flat angles C4'-P-C4' energy: -123.623 flat angles P-C4'-P energy: -79.830 tors. eta vs tors. theta energy: -111.935 Dist. restrs. and SS energy: -187.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1562.015700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.015700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.011287 (E_RNA) where: Base-Base interactions energy: -875.294 where: short stacking energy: -401.227 Base-Backbone interact. energy: -3.837 local terms energy: -512.879841 where: bonds (distance) C4'-P energy: -132.992 bonds (distance) P-C4' energy: -108.280 flat angles C4'-P-C4' energy: -123.885 flat angles P-C4'-P energy: -68.367 tors. eta vs tors. theta energy: -79.356 Dist. restrs. and SS energy: -170.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1270.355349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.355349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.599930 (E_RNA) where: Base-Base interactions energy: -629.193 where: short stacking energy: -307.648 Base-Backbone interact. energy: -3.470 local terms energy: -451.937029 where: bonds (distance) C4'-P energy: -111.577 bonds (distance) P-C4' energy: -112.722 flat angles C4'-P-C4' energy: -130.345 flat angles P-C4'-P energy: -64.134 tors. eta vs tors. theta energy: -33.159 Dist. restrs. and SS energy: -185.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1313.178546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.178546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.003796 (E_RNA) where: Base-Base interactions energy: -677.060 where: short stacking energy: -297.152 Base-Backbone interact. energy: -0.258 local terms energy: -450.685073 where: bonds (distance) C4'-P energy: -127.692 bonds (distance) P-C4' energy: -110.187 flat angles C4'-P-C4' energy: -110.227 flat angles P-C4'-P energy: -65.056 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: -185.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1196.557135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.557135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.743127 (E_RNA) where: Base-Base interactions energy: -588.420 where: short stacking energy: -278.971 Base-Backbone interact. energy: -1.605 local terms energy: -440.718126 where: bonds (distance) C4'-P energy: -110.850 bonds (distance) P-C4' energy: -124.823 flat angles C4'-P-C4' energy: -97.879 flat angles P-C4'-P energy: -70.321 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: -165.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -2417.394436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.394436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.015555 (E_RNA) where: Base-Base interactions energy: -1455.544 where: short stacking energy: -716.145 Base-Backbone interact. energy: -0.456 local terms energy: -782.015741 where: bonds (distance) C4'-P energy: -147.736 bonds (distance) P-C4' energy: -148.048 flat angles C4'-P-C4' energy: -163.292 flat angles P-C4'-P energy: -102.529 tors. eta vs tors. theta energy: -220.412 Dist. restrs. and SS energy: -179.379 (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: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -2328.936122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.936122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.624520 (E_RNA) where: Base-Base interactions energy: -1395.965 where: short stacking energy: -652.434 Base-Backbone interact. energy: -2.840 local terms energy: -759.819789 where: bonds (distance) C4'-P energy: -141.968 bonds (distance) P-C4' energy: -138.196 flat angles C4'-P-C4' energy: -160.752 flat angles P-C4'-P energy: -107.435 tors. eta vs tors. theta energy: -211.469 Dist. restrs. and SS energy: -170.312 (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: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -2211.145214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.145214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.899404 (E_RNA) where: Base-Base interactions energy: -1331.649 where: short stacking energy: -667.609 Base-Backbone interact. energy: -3.096 local terms energy: -715.155146 where: bonds (distance) C4'-P energy: -136.461 bonds (distance) P-C4' energy: -133.518 flat angles C4'-P-C4' energy: -166.824 flat angles P-C4'-P energy: -81.493 tors. eta vs tors. theta energy: -196.858 Dist. restrs. and SS energy: -161.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -2094.012472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.012472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.178386 (E_RNA) where: Base-Base interactions energy: -1223.060 where: short stacking energy: -567.247 Base-Backbone interact. energy: -0.110 local terms energy: -687.008428 where: bonds (distance) C4'-P energy: -129.150 bonds (distance) P-C4' energy: -137.869 flat angles C4'-P-C4' energy: -147.652 flat angles P-C4'-P energy: -100.615 tors. eta vs tors. theta energy: -171.722 Dist. restrs. and SS energy: -183.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1928.636719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.636719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.266303 (E_RNA) where: Base-Base interactions energy: -1105.630 where: short stacking energy: -508.681 Base-Backbone interact. energy: -1.112 local terms energy: -652.523965 where: bonds (distance) C4'-P energy: -120.602 bonds (distance) P-C4' energy: -140.628 flat angles C4'-P-C4' energy: -151.103 flat angles P-C4'-P energy: -103.673 tors. eta vs tors. theta energy: -136.517 Dist. restrs. and SS energy: -169.370 (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: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1751.487090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.487090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.862119 (E_RNA) where: Base-Base interactions energy: -998.842 where: short stacking energy: -437.970 Base-Backbone interact. energy: 1.243 local terms energy: -569.262436 where: bonds (distance) C4'-P energy: -123.179 bonds (distance) P-C4' energy: -114.436 flat angles C4'-P-C4' energy: -139.553 flat angles P-C4'-P energy: -87.088 tors. eta vs tors. theta energy: -105.007 Dist. restrs. and SS energy: -184.625 (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: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1518.799696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.799696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.374044 (E_RNA) where: Base-Base interactions energy: -827.574 where: short stacking energy: -377.678 Base-Backbone interact. energy: -3.472 local terms energy: -511.328328 where: bonds (distance) C4'-P energy: -123.696 bonds (distance) P-C4' energy: -133.989 flat angles C4'-P-C4' energy: -122.185 flat angles P-C4'-P energy: -74.339 tors. eta vs tors. theta energy: -57.119 Dist. restrs. and SS energy: -176.426 (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: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1343.954716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.954716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.908698 (E_RNA) where: Base-Base interactions energy: -694.780 where: short stacking energy: -334.106 Base-Backbone interact. energy: 0.107 local terms energy: -469.235324 where: bonds (distance) C4'-P energy: -115.728 bonds (distance) P-C4' energy: -113.308 flat angles C4'-P-C4' energy: -116.870 flat angles P-C4'-P energy: -85.203 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: -180.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1246.117257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.117257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.734783 (E_RNA) where: Base-Base interactions energy: -634.677 where: short stacking energy: -308.872 Base-Backbone interact. energy: 1.287 local terms energy: -447.344311 where: bonds (distance) C4'-P energy: -108.987 bonds (distance) P-C4' energy: -118.450 flat angles C4'-P-C4' energy: -108.174 flat angles P-C4'-P energy: -73.558 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: -165.382 (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: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1240.993495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.993495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.501316 (E_RNA) where: Base-Base interactions energy: -633.366 where: short stacking energy: -280.778 Base-Backbone interact. energy: -0.969 local terms energy: -441.165612 where: bonds (distance) C4'-P energy: -101.895 bonds (distance) P-C4' energy: -100.404 flat angles C4'-P-C4' energy: -105.287 flat angles P-C4'-P energy: -81.365 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: -165.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -2420.770269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.770269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.638376 (E_RNA) where: Base-Base interactions energy: -1457.071 where: short stacking energy: -690.244 Base-Backbone interact. energy: -3.744 local terms energy: -774.822875 where: bonds (distance) C4'-P energy: -137.117 bonds (distance) P-C4' energy: -152.267 flat angles C4'-P-C4' energy: -160.332 flat angles P-C4'-P energy: -108.897 tors. eta vs tors. theta energy: -216.210 Dist. restrs. and SS energy: -185.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -2315.794883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.794883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.200924 (E_RNA) where: Base-Base interactions energy: -1389.115 where: short stacking energy: -650.988 Base-Backbone interact. energy: -1.151 local terms energy: -757.934453 where: bonds (distance) C4'-P energy: -152.419 bonds (distance) P-C4' energy: -130.111 flat angles C4'-P-C4' energy: -159.748 flat angles P-C4'-P energy: -112.107 tors. eta vs tors. theta energy: -203.549 Dist. restrs. and SS energy: -167.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -2199.789918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.789918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.255076 (E_RNA) where: Base-Base interactions energy: -1300.087 where: short stacking energy: -640.223 Base-Backbone interact. energy: 0.969 local terms energy: -738.137517 where: bonds (distance) C4'-P energy: -129.439 bonds (distance) P-C4' energy: -143.785 flat angles C4'-P-C4' energy: -160.993 flat angles P-C4'-P energy: -110.746 tors. eta vs tors. theta energy: -193.174 Dist. restrs. and SS energy: -162.535 (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: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -2071.072468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.072468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.395482 (E_RNA) where: Base-Base interactions energy: -1241.311 where: short stacking energy: -559.525 Base-Backbone interact. energy: -0.523 local terms energy: -647.561762 where: bonds (distance) C4'-P energy: -125.563 bonds (distance) P-C4' energy: -141.321 flat angles C4'-P-C4' energy: -134.208 flat angles P-C4'-P energy: -86.849 tors. eta vs tors. theta energy: -159.621 Dist. restrs. and SS energy: -181.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1955.862624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.862624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.593097 (E_RNA) where: Base-Base interactions energy: -1125.399 where: short stacking energy: -544.239 Base-Backbone interact. energy: -1.980 local terms energy: -651.214085 where: bonds (distance) C4'-P energy: -119.661 bonds (distance) P-C4' energy: -134.396 flat angles C4'-P-C4' energy: -136.069 flat angles P-C4'-P energy: -96.229 tors. eta vs tors. theta energy: -164.860 Dist. restrs. and SS energy: -177.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1734.490064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.490064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.930490 (E_RNA) where: Base-Base interactions energy: -975.126 where: short stacking energy: -447.105 Base-Backbone interact. energy: 0.080 local terms energy: -568.884594 where: bonds (distance) C4'-P energy: -105.917 bonds (distance) P-C4' energy: -123.957 flat angles C4'-P-C4' energy: -141.747 flat angles P-C4'-P energy: -74.700 tors. eta vs tors. theta energy: -122.564 Dist. restrs. and SS energy: -190.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1560.430150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.430150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.189869 (E_RNA) where: Base-Base interactions energy: -793.833 where: short stacking energy: -394.198 Base-Backbone interact. energy: 3.811 local terms energy: -589.167560 where: bonds (distance) C4'-P energy: -129.513 bonds (distance) P-C4' energy: -129.742 flat angles C4'-P-C4' energy: -134.045 flat angles P-C4'-P energy: -102.040 tors. eta vs tors. theta energy: -93.828 Dist. restrs. and SS energy: -181.240 (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: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1348.508720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.508720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.741222 (E_RNA) where: Base-Base interactions energy: -696.626 where: short stacking energy: -320.984 Base-Backbone interact. energy: 1.893 local terms energy: -475.007970 where: bonds (distance) C4'-P energy: -124.311 bonds (distance) P-C4' energy: -105.835 flat angles C4'-P-C4' energy: -118.857 flat angles P-C4'-P energy: -65.432 tors. eta vs tors. theta energy: -60.573 Dist. restrs. and SS energy: -178.767 (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: 150 Temperature: 1.300000 Total energy: -1219.987630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.987630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.097985 (E_RNA) where: Base-Base interactions energy: -580.672 where: short stacking energy: -266.472 Base-Backbone interact. energy: -2.682 local terms energy: -452.744457 where: bonds (distance) C4'-P energy: -106.754 bonds (distance) P-C4' energy: -116.133 flat angles C4'-P-C4' energy: -123.950 flat angles P-C4'-P energy: -87.098 tors. eta vs tors. theta energy: -18.810 Dist. restrs. and SS energy: -183.890 (S_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: 150 Temperature: 1.350000 Total energy: -1233.811876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.811876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.556453 (E_RNA) where: Base-Base interactions energy: -652.896 where: short stacking energy: -292.067 Base-Backbone interact. energy: 1.307 local terms energy: -411.968093 where: bonds (distance) C4'-P energy: -113.378 bonds (distance) P-C4' energy: -109.848 flat angles C4'-P-C4' energy: -98.742 flat angles P-C4'-P energy: -44.057 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: -170.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -2436.390888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.390888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.650667 (E_RNA) where: Base-Base interactions energy: -1474.378 where: short stacking energy: -732.115 Base-Backbone interact. energy: -1.826 local terms energy: -776.446844 where: bonds (distance) C4'-P energy: -133.424 bonds (distance) P-C4' energy: -146.060 flat angles C4'-P-C4' energy: -157.916 flat angles P-C4'-P energy: -109.410 tors. eta vs tors. theta energy: -229.636 Dist. restrs. and SS energy: -183.740 (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: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -2331.492380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.492380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.035405 (E_RNA) where: Base-Base interactions energy: -1375.091 where: short stacking energy: -656.062 Base-Backbone interact. energy: -1.590 local terms energy: -789.354291 where: bonds (distance) C4'-P energy: -144.242 bonds (distance) P-C4' energy: -143.920 flat angles C4'-P-C4' energy: -172.569 flat angles P-C4'-P energy: -118.791 tors. eta vs tors. theta energy: -209.832 Dist. restrs. and SS energy: -165.457 (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: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -2212.602879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.602879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.186827 (E_RNA) where: Base-Base interactions energy: -1332.797 where: short stacking energy: -647.778 Base-Backbone interact. energy: -2.912 local terms energy: -709.478206 where: bonds (distance) C4'-P energy: -139.809 bonds (distance) P-C4' energy: -129.622 flat angles C4'-P-C4' energy: -150.146 flat angles P-C4'-P energy: -94.160 tors. eta vs tors. theta energy: -195.741 Dist. restrs. and SS energy: -167.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -2114.109525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.109525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.361992 (E_RNA) where: Base-Base interactions energy: -1271.546 where: short stacking energy: -567.058 Base-Backbone interact. energy: -1.831 local terms energy: -665.984926 where: bonds (distance) C4'-P energy: -117.300 bonds (distance) P-C4' energy: -135.934 flat angles C4'-P-C4' energy: -154.590 flat angles P-C4'-P energy: -91.894 tors. eta vs tors. theta energy: -166.267 Dist. restrs. and SS energy: -174.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1936.621774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.621774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.384892 (E_RNA) where: Base-Base interactions energy: -1129.517 where: short stacking energy: -562.850 Base-Backbone interact. energy: 0.264 local terms energy: -637.132005 where: bonds (distance) C4'-P energy: -122.959 bonds (distance) P-C4' energy: -131.164 flat angles C4'-P-C4' energy: -153.905 flat angles P-C4'-P energy: -86.890 tors. eta vs tors. theta energy: -142.215 Dist. restrs. and SS energy: -170.237 (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: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1726.062804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.062804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.230079 (E_RNA) where: Base-Base interactions energy: -976.065 where: short stacking energy: -433.515 Base-Backbone interact. energy: 2.352 local terms energy: -566.516942 where: bonds (distance) C4'-P energy: -122.012 bonds (distance) P-C4' energy: -122.960 flat angles C4'-P-C4' energy: -130.331 flat angles P-C4'-P energy: -84.932 tors. eta vs tors. theta energy: -106.282 Dist. restrs. and SS energy: -185.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1588.434241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.434241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.810007 (E_RNA) where: Base-Base interactions energy: -873.294 where: short stacking energy: -404.586 Base-Backbone interact. energy: -0.900 local terms energy: -536.616225 where: bonds (distance) C4'-P energy: -110.213 bonds (distance) P-C4' energy: -122.100 flat angles C4'-P-C4' energy: -133.918 flat angles P-C4'-P energy: -72.418 tors. eta vs tors. theta energy: -97.967 Dist. restrs. and SS energy: -177.624 (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: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1380.168959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.168959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.337618 (E_RNA) where: Base-Base interactions energy: -727.590 where: short stacking energy: -344.280 Base-Backbone interact. energy: -0.840 local terms energy: -465.907741 where: bonds (distance) C4'-P energy: -122.179 bonds (distance) P-C4' energy: -125.797 flat angles C4'-P-C4' energy: -110.154 flat angles P-C4'-P energy: -61.487 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: -185.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1214.817695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.817695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.505250 (E_RNA) where: Base-Base interactions energy: -590.886 where: short stacking energy: -289.059 Base-Backbone interact. energy: -0.432 local terms energy: -447.187783 where: bonds (distance) C4'-P energy: -107.276 bonds (distance) P-C4' energy: -125.142 flat angles C4'-P-C4' energy: -111.096 flat angles P-C4'-P energy: -79.731 tors. eta vs tors. theta energy: -23.943 Dist. restrs. and SS energy: -176.312 (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: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1250.644376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.644376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.752716 (E_RNA) where: Base-Base interactions energy: -601.260 where: short stacking energy: -281.612 Base-Backbone interact. energy: -0.214 local terms energy: -468.278773 where: bonds (distance) C4'-P energy: -106.035 bonds (distance) P-C4' energy: -131.616 flat angles C4'-P-C4' energy: -129.222 flat angles P-C4'-P energy: -66.955 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: -180.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -2445.571348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.571348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.986947 (E_RNA) where: Base-Base interactions energy: -1460.748 where: short stacking energy: -730.889 Base-Backbone interact. energy: -1.097 local terms energy: -799.142131 where: bonds (distance) C4'-P energy: -155.595 bonds (distance) P-C4' energy: -138.311 flat angles C4'-P-C4' energy: -158.474 flat angles P-C4'-P energy: -119.572 tors. eta vs tors. theta energy: -227.189 Dist. restrs. and SS energy: -184.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -2326.129388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.129388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.085619 (E_RNA) where: Base-Base interactions energy: -1406.808 where: short stacking energy: -658.285 Base-Backbone interact. energy: 2.470 local terms energy: -746.747653 where: bonds (distance) C4'-P energy: -139.335 bonds (distance) P-C4' energy: -142.480 flat angles C4'-P-C4' energy: -163.293 flat angles P-C4'-P energy: -101.416 tors. eta vs tors. theta energy: -200.224 Dist. restrs. and SS energy: -175.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -2211.432359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.432359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.190564 (E_RNA) where: Base-Base interactions energy: -1326.275 where: short stacking energy: -632.003 Base-Backbone interact. energy: -0.453 local terms energy: -714.461889 where: bonds (distance) C4'-P energy: -136.601 bonds (distance) P-C4' energy: -142.966 flat angles C4'-P-C4' energy: -155.002 flat angles P-C4'-P energy: -95.387 tors. eta vs tors. theta energy: -184.505 Dist. restrs. and SS energy: -170.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -2046.348659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.348659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.959182 (E_RNA) where: Base-Base interactions energy: -1202.732 where: short stacking energy: -531.938 Base-Backbone interact. energy: -4.743 local terms energy: -656.484015 where: bonds (distance) C4'-P energy: -124.586 bonds (distance) P-C4' energy: -128.828 flat angles C4'-P-C4' energy: -161.263 flat angles P-C4'-P energy: -99.462 tors. eta vs tors. theta energy: -142.345 Dist. restrs. and SS energy: -182.389 (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: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1943.762579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.762579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.643695 (E_RNA) where: Base-Base interactions energy: -1141.018 where: short stacking energy: -518.306 Base-Backbone interact. energy: -0.277 local terms energy: -629.349284 where: bonds (distance) C4'-P energy: -123.003 bonds (distance) P-C4' energy: -138.491 flat angles C4'-P-C4' energy: -127.508 flat angles P-C4'-P energy: -97.529 tors. eta vs tors. theta energy: -142.818 Dist. restrs. and SS energy: -173.119 (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: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1743.372899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.372899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.889081 (E_RNA) where: Base-Base interactions energy: -975.468 where: short stacking energy: -445.292 Base-Backbone interact. energy: -1.407 local terms energy: -599.014284 where: bonds (distance) C4'-P energy: -117.190 bonds (distance) P-C4' energy: -136.196 flat angles C4'-P-C4' energy: -139.147 flat angles P-C4'-P energy: -94.229 tors. eta vs tors. theta energy: -112.253 Dist. restrs. and SS energy: -167.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1579.887214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.887214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.444519 (E_RNA) where: Base-Base interactions energy: -848.784 where: short stacking energy: -382.206 Base-Backbone interact. energy: -2.633 local terms energy: -546.027393 where: bonds (distance) C4'-P energy: -114.091 bonds (distance) P-C4' energy: -148.108 flat angles C4'-P-C4' energy: -116.285 flat angles P-C4'-P energy: -84.909 tors. eta vs tors. theta energy: -82.635 Dist. restrs. and SS energy: -182.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1422.642510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.642510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.746111 (E_RNA) where: Base-Base interactions energy: -758.608 where: short stacking energy: -362.549 Base-Backbone interact. energy: -0.587 local terms energy: -498.551637 where: bonds (distance) C4'-P energy: -121.885 bonds (distance) P-C4' energy: -125.031 flat angles C4'-P-C4' energy: -110.448 flat angles P-C4'-P energy: -71.328 tors. eta vs tors. theta energy: -69.860 Dist. restrs. and SS energy: -164.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1316.973620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.973620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.101385 (E_RNA) where: Base-Base interactions energy: -710.615 where: short stacking energy: -308.169 Base-Backbone interact. energy: -5.338 local terms energy: -420.148742 where: bonds (distance) C4'-P energy: -96.479 bonds (distance) P-C4' energy: -96.782 flat angles C4'-P-C4' energy: -102.134 flat angles P-C4'-P energy: -77.200 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: -180.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1164.739808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.739808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.149674 (E_RNA) where: Base-Base interactions energy: -564.576 where: short stacking energy: -262.998 Base-Backbone interact. energy: -1.184 local terms energy: -413.389824 where: bonds (distance) C4'-P energy: -102.579 bonds (distance) P-C4' energy: -122.069 flat angles C4'-P-C4' energy: -112.703 flat angles P-C4'-P energy: -65.355 tors. eta vs tors. theta energy: -10.685 Dist. restrs. and SS energy: -185.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -2395.999537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.999537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.712700 (E_RNA) where: Base-Base interactions energy: -1440.954 where: short stacking energy: -685.316 Base-Backbone interact. energy: -5.404 local terms energy: -763.354529 where: bonds (distance) C4'-P energy: -137.496 bonds (distance) P-C4' energy: -152.484 flat angles C4'-P-C4' energy: -167.850 flat angles P-C4'-P energy: -107.561 tors. eta vs tors. theta energy: -197.964 Dist. restrs. and SS energy: -186.287 (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: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -2307.826901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.826901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.537669 (E_RNA) where: Base-Base interactions energy: -1350.582 where: short stacking energy: -643.145 Base-Backbone interact. energy: -1.740 local terms energy: -782.215686 where: bonds (distance) C4'-P energy: -144.899 bonds (distance) P-C4' energy: -146.958 flat angles C4'-P-C4' energy: -174.299 flat angles P-C4'-P energy: -110.467 tors. eta vs tors. theta energy: -205.593 Dist. restrs. and SS energy: -173.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -2249.275338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.275338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.328465 (E_RNA) where: Base-Base interactions energy: -1326.956 where: short stacking energy: -637.706 Base-Backbone interact. energy: -1.973 local terms energy: -752.399134 where: bonds (distance) C4'-P energy: -144.716 bonds (distance) P-C4' energy: -147.055 flat angles C4'-P-C4' energy: -153.808 flat angles P-C4'-P energy: -115.532 tors. eta vs tors. theta energy: -191.289 Dist. restrs. and SS energy: -167.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -2085.869907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.869907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.317695 (E_RNA) where: Base-Base interactions energy: -1226.898 where: short stacking energy: -546.731 Base-Backbone interact. energy: 1.018 local terms energy: -668.437623 where: bonds (distance) C4'-P energy: -156.131 bonds (distance) P-C4' energy: -138.961 flat angles C4'-P-C4' energy: -142.150 flat angles P-C4'-P energy: -85.940 tors. eta vs tors. theta energy: -145.255 Dist. restrs. and SS energy: -191.552 (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: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1965.410713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.410713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.859355 (E_RNA) where: Base-Base interactions energy: -1157.414 where: short stacking energy: -562.678 Base-Backbone interact. energy: -3.265 local terms energy: -643.180116 where: bonds (distance) C4'-P energy: -118.511 bonds (distance) P-C4' energy: -126.763 flat angles C4'-P-C4' energy: -146.866 flat angles P-C4'-P energy: -80.273 tors. eta vs tors. theta energy: -170.768 Dist. restrs. and SS energy: -161.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1741.397420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.397420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.089576 (E_RNA) where: Base-Base interactions energy: -961.286 where: short stacking energy: -442.355 Base-Backbone interact. energy: -2.162 local terms energy: -588.642220 where: bonds (distance) C4'-P energy: -131.183 bonds (distance) P-C4' energy: -136.222 flat angles C4'-P-C4' energy: -129.321 flat angles P-C4'-P energy: -91.204 tors. eta vs tors. theta energy: -100.712 Dist. restrs. and SS energy: -189.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1562.841071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.841071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.822144 (E_RNA) where: Base-Base interactions energy: -848.660 where: short stacking energy: -391.335 Base-Backbone interact. energy: 0.931 local terms energy: -540.093934 where: bonds (distance) C4'-P energy: -126.542 bonds (distance) P-C4' energy: -126.519 flat angles C4'-P-C4' energy: -126.388 flat angles P-C4'-P energy: -74.899 tors. eta vs tors. theta energy: -85.745 Dist. restrs. and SS energy: -175.019 (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: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1369.839211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.839211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.846359 (E_RNA) where: Base-Base interactions energy: -707.162 where: short stacking energy: -327.420 Base-Backbone interact. energy: -4.277 local terms energy: -468.407038 where: bonds (distance) C4'-P energy: -102.249 bonds (distance) P-C4' energy: -134.424 flat angles C4'-P-C4' energy: -112.179 flat angles P-C4'-P energy: -73.049 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: -189.993 (S_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: 153 Temperature: 1.300000 Total energy: -1316.768557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.768557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.810199 (E_RNA) where: Base-Base interactions energy: -672.767 where: short stacking energy: -297.517 Base-Backbone interact. energy: 0.803 local terms energy: -459.846417 where: bonds (distance) C4'-P energy: -102.442 bonds (distance) P-C4' energy: -124.465 flat angles C4'-P-C4' energy: -121.904 flat angles P-C4'-P energy: -76.525 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: -184.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1158.034252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.034252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.431873 (E_RNA) where: Base-Base interactions energy: -559.573 where: short stacking energy: -265.684 Base-Backbone interact. energy: 2.126 local terms energy: -428.985182 where: bonds (distance) C4'-P energy: -103.627 bonds (distance) P-C4' energy: -102.644 flat angles C4'-P-C4' energy: -130.227 flat angles P-C4'-P energy: -73.516 tors. eta vs tors. theta energy: -18.972 Dist. restrs. and SS energy: -171.602 (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: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -2399.602656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.602656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.400257 (E_RNA) where: Base-Base interactions energy: -1433.098 where: short stacking energy: -679.949 Base-Backbone interact. energy: -2.413 local terms energy: -782.888710 where: bonds (distance) C4'-P energy: -138.019 bonds (distance) P-C4' energy: -145.374 flat angles C4'-P-C4' energy: -166.957 flat angles P-C4'-P energy: -123.033 tors. eta vs tors. theta energy: -209.506 Dist. restrs. and SS energy: -181.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -2344.179039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.179039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.071499 (E_RNA) where: Base-Base interactions energy: -1422.846 where: short stacking energy: -691.330 Base-Backbone interact. energy: 4.912 local terms energy: -759.137175 where: bonds (distance) C4'-P energy: -152.330 bonds (distance) P-C4' energy: -149.818 flat angles C4'-P-C4' energy: -153.042 flat angles P-C4'-P energy: -103.792 tors. eta vs tors. theta energy: -200.156 Dist. restrs. and SS energy: -167.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -2255.944800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.944800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.616666 (E_RNA) where: Base-Base interactions energy: -1364.327 where: short stacking energy: -665.974 Base-Backbone interact. energy: -0.934 local terms energy: -725.355152 where: bonds (distance) C4'-P energy: -129.032 bonds (distance) P-C4' energy: -125.363 flat angles C4'-P-C4' energy: -169.149 flat angles P-C4'-P energy: -110.916 tors. eta vs tors. theta energy: -190.896 Dist. restrs. and SS energy: -165.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -2102.042054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.042054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.946141 (E_RNA) where: Base-Base interactions energy: -1242.760 where: short stacking energy: -559.326 Base-Backbone interact. energy: -1.299 local terms energy: -672.886525 where: bonds (distance) C4'-P energy: -137.776 bonds (distance) P-C4' energy: -135.027 flat angles C4'-P-C4' energy: -153.730 flat angles P-C4'-P energy: -87.206 tors. eta vs tors. theta energy: -159.147 Dist. restrs. and SS energy: -185.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1930.354086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.354086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.469331 (E_RNA) where: Base-Base interactions energy: -1140.707 where: short stacking energy: -512.124 Base-Backbone interact. energy: -2.494 local terms energy: -616.267866 where: bonds (distance) C4'-P energy: -130.374 bonds (distance) P-C4' energy: -129.496 flat angles C4'-P-C4' energy: -128.636 flat angles P-C4'-P energy: -92.234 tors. eta vs tors. theta energy: -135.527 Dist. restrs. and SS energy: -170.885 (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: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1721.993507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.993507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.641775 (E_RNA) where: Base-Base interactions energy: -935.100 where: short stacking energy: -450.553 Base-Backbone interact. energy: -3.276 local terms energy: -606.265678 where: bonds (distance) C4'-P energy: -116.786 bonds (distance) P-C4' energy: -138.131 flat angles C4'-P-C4' energy: -143.185 flat angles P-C4'-P energy: -81.616 tors. eta vs tors. theta energy: -126.548 Dist. restrs. and SS energy: -177.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1628.536861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.536861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.878100 (E_RNA) where: Base-Base interactions energy: -867.163 where: short stacking energy: -387.867 Base-Backbone interact. energy: -0.907 local terms energy: -577.808349 where: bonds (distance) C4'-P energy: -132.846 bonds (distance) P-C4' energy: -131.150 flat angles C4'-P-C4' energy: -126.137 flat angles P-C4'-P energy: -95.463 tors. eta vs tors. theta energy: -92.213 Dist. restrs. and SS energy: -182.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1376.085334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.085334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.488929 (E_RNA) where: Base-Base interactions energy: -688.784 where: short stacking energy: -312.679 Base-Backbone interact. energy: 3.824 local terms energy: -504.529443 where: bonds (distance) C4'-P energy: -123.874 bonds (distance) P-C4' energy: -134.958 flat angles C4'-P-C4' energy: -115.407 flat angles P-C4'-P energy: -84.639 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: -186.596 (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: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1319.374393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.374393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.139653 (E_RNA) where: Base-Base interactions energy: -667.685 where: short stacking energy: -293.309 Base-Backbone interact. energy: 0.404 local terms energy: -466.858692 where: bonds (distance) C4'-P energy: -107.531 bonds (distance) P-C4' energy: -123.030 flat angles C4'-P-C4' energy: -120.430 flat angles P-C4'-P energy: -82.490 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: -185.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1160.451558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.451558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.505574 (E_RNA) where: Base-Base interactions energy: -583.076 where: short stacking energy: -278.760 Base-Backbone interact. energy: 2.897 local terms energy: -405.327131 where: bonds (distance) C4'-P energy: -91.218 bonds (distance) P-C4' energy: -106.650 flat angles C4'-P-C4' energy: -133.580 flat angles P-C4'-P energy: -52.859 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: -174.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -2403.317296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.317296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.552246 (E_RNA) where: Base-Base interactions energy: -1441.845 where: short stacking energy: -681.306 Base-Backbone interact. energy: -1.994 local terms energy: -777.712656 where: bonds (distance) C4'-P energy: -134.029 bonds (distance) P-C4' energy: -153.416 flat angles C4'-P-C4' energy: -163.482 flat angles P-C4'-P energy: -120.185 tors. eta vs tors. theta energy: -206.601 Dist. restrs. and SS energy: -181.765 (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: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -2303.090424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.090424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.061756 (E_RNA) where: Base-Base interactions energy: -1393.310 where: short stacking energy: -659.900 Base-Backbone interact. energy: -4.044 local terms energy: -727.707361 where: bonds (distance) C4'-P energy: -125.077 bonds (distance) P-C4' energy: -135.527 flat angles C4'-P-C4' energy: -164.941 flat angles P-C4'-P energy: -107.890 tors. eta vs tors. theta energy: -194.273 Dist. restrs. and SS energy: -178.029 (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: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -2248.705061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.705061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.073066 (E_RNA) where: Base-Base interactions energy: -1344.342 where: short stacking energy: -662.275 Base-Backbone interact. energy: 1.198 local terms energy: -736.929360 where: bonds (distance) C4'-P energy: -133.000 bonds (distance) P-C4' energy: -141.186 flat angles C4'-P-C4' energy: -160.807 flat angles P-C4'-P energy: -101.943 tors. eta vs tors. theta energy: -199.993 Dist. restrs. and SS energy: -168.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -2078.707406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.707406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.424596 (E_RNA) where: Base-Base interactions energy: -1218.612 where: short stacking energy: -565.306 Base-Backbone interact. energy: -3.020 local terms energy: -680.792690 where: bonds (distance) C4'-P energy: -138.682 bonds (distance) P-C4' energy: -136.378 flat angles C4'-P-C4' energy: -139.480 flat angles P-C4'-P energy: -93.014 tors. eta vs tors. theta energy: -173.240 Dist. restrs. and SS energy: -176.283 (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: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1897.131433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.131433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.663562 (E_RNA) where: Base-Base interactions energy: -1099.599 where: short stacking energy: -521.878 Base-Backbone interact. energy: 2.267 local terms energy: -627.331352 where: bonds (distance) C4'-P energy: -130.664 bonds (distance) P-C4' energy: -135.735 flat angles C4'-P-C4' energy: -132.408 flat angles P-C4'-P energy: -83.203 tors. eta vs tors. theta energy: -145.322 Dist. restrs. and SS energy: -172.468 (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: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1659.689366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.689366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.891409 (E_RNA) where: Base-Base interactions energy: -915.034 where: short stacking energy: -441.595 Base-Backbone interact. energy: 2.898 local terms energy: -577.755552 where: bonds (distance) C4'-P energy: -110.588 bonds (distance) P-C4' energy: -130.525 flat angles C4'-P-C4' energy: -137.500 flat angles P-C4'-P energy: -94.684 tors. eta vs tors. theta energy: -104.459 Dist. restrs. and SS energy: -169.798 (S_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: 155 Temperature: 1.200000 Total energy: -1680.023911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.023911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.290504 (E_RNA) where: Base-Base interactions energy: -927.710 where: short stacking energy: -425.934 Base-Backbone interact. energy: -3.348 local terms energy: -565.232038 where: bonds (distance) C4'-P energy: -114.445 bonds (distance) P-C4' energy: -139.054 flat angles C4'-P-C4' energy: -136.768 flat angles P-C4'-P energy: -76.875 tors. eta vs tors. theta energy: -98.089 Dist. restrs. and SS energy: -183.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1351.694447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.694447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.773765 (E_RNA) where: Base-Base interactions energy: -653.310 where: short stacking energy: -307.191 Base-Backbone interact. energy: -0.416 local terms energy: -515.048403 where: bonds (distance) C4'-P energy: -122.431 bonds (distance) P-C4' energy: -125.068 flat angles C4'-P-C4' energy: -127.156 flat angles P-C4'-P energy: -88.599 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: -182.921 (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: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1284.011999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.011999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.313388 (E_RNA) where: Base-Base interactions energy: -647.126 where: short stacking energy: -287.419 Base-Backbone interact. energy: -1.661 local terms energy: -451.526800 where: bonds (distance) C4'-P energy: -105.689 bonds (distance) P-C4' energy: -125.913 flat angles C4'-P-C4' energy: -123.738 flat angles P-C4'-P energy: -60.384 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: -183.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1124.712197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.712197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.659269 (E_RNA) where: Base-Base interactions energy: -558.272 where: short stacking energy: -276.924 Base-Backbone interact. energy: -1.217 local terms energy: -397.170840 where: bonds (distance) C4'-P energy: -118.038 bonds (distance) P-C4' energy: -112.695 flat angles C4'-P-C4' energy: -97.320 flat angles P-C4'-P energy: -52.982 tors. eta vs tors. theta energy: -16.137 Dist. restrs. and SS energy: -168.053 (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: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -2445.736809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.736809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.482251 (E_RNA) where: Base-Base interactions energy: -1454.902 where: short stacking energy: -709.566 Base-Backbone interact. energy: -0.417 local terms energy: -810.163782 where: bonds (distance) C4'-P energy: -155.798 bonds (distance) P-C4' energy: -152.264 flat angles C4'-P-C4' energy: -176.497 flat angles P-C4'-P energy: -108.892 tors. eta vs tors. theta energy: -216.713 Dist. restrs. and SS energy: -180.255 (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: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -2317.710011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.710011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.173212 (E_RNA) where: Base-Base interactions energy: -1421.409 where: short stacking energy: -688.596 Base-Backbone interact. energy: 2.178 local terms energy: -725.941915 where: bonds (distance) C4'-P energy: -129.902 bonds (distance) P-C4' energy: -139.909 flat angles C4'-P-C4' energy: -154.980 flat angles P-C4'-P energy: -96.498 tors. eta vs tors. theta energy: -204.653 Dist. restrs. and SS energy: -172.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -2240.576704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.576704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.141591 (E_RNA) where: Base-Base interactions energy: -1313.270 where: short stacking energy: -660.344 Base-Backbone interact. energy: -3.139 local terms energy: -750.732274 where: bonds (distance) C4'-P energy: -136.925 bonds (distance) P-C4' energy: -129.487 flat angles C4'-P-C4' energy: -158.941 flat angles P-C4'-P energy: -114.888 tors. eta vs tors. theta energy: -210.491 Dist. restrs. and SS energy: -173.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -2111.998052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.998052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.710916 (E_RNA) where: Base-Base interactions energy: -1244.887 where: short stacking energy: -583.975 Base-Backbone interact. energy: -4.053 local terms energy: -687.770983 where: bonds (distance) C4'-P energy: -139.478 bonds (distance) P-C4' energy: -129.280 flat angles C4'-P-C4' energy: -149.058 flat angles P-C4'-P energy: -96.807 tors. eta vs tors. theta energy: -173.148 Dist. restrs. and SS energy: -175.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1969.570919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.570919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.678729 (E_RNA) where: Base-Base interactions energy: -1122.853 where: short stacking energy: -529.550 Base-Backbone interact. energy: -4.367 local terms energy: -676.459609 where: bonds (distance) C4'-P energy: -128.075 bonds (distance) P-C4' energy: -133.076 flat angles C4'-P-C4' energy: -150.445 flat angles P-C4'-P energy: -108.593 tors. eta vs tors. theta energy: -156.271 Dist. restrs. and SS energy: -165.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1640.380580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.380580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.832168 (E_RNA) where: Base-Base interactions energy: -901.985 where: short stacking energy: -423.401 Base-Backbone interact. energy: 0.666 local terms energy: -561.513404 where: bonds (distance) C4'-P energy: -104.845 bonds (distance) P-C4' energy: -126.811 flat angles C4'-P-C4' energy: -141.424 flat angles P-C4'-P energy: -77.962 tors. eta vs tors. theta energy: -110.472 Dist. restrs. and SS energy: -177.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1631.486048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.486048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.415131 (E_RNA) where: Base-Base interactions energy: -934.354 where: short stacking energy: -405.618 Base-Backbone interact. energy: -0.882 local terms energy: -512.179206 where: bonds (distance) C4'-P energy: -107.797 bonds (distance) P-C4' energy: -113.571 flat angles C4'-P-C4' energy: -122.283 flat angles P-C4'-P energy: -74.566 tors. eta vs tors. theta energy: -93.962 Dist. restrs. and SS energy: -184.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1366.786029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.786029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.938464 (E_RNA) where: Base-Base interactions energy: -716.088 where: short stacking energy: -316.009 Base-Backbone interact. energy: 0.665 local terms energy: -463.515080 where: bonds (distance) C4'-P energy: -117.334 bonds (distance) P-C4' energy: -112.616 flat angles C4'-P-C4' energy: -130.217 flat angles P-C4'-P energy: -47.657 tors. eta vs tors. theta energy: -55.690 Dist. restrs. and SS energy: -187.848 (S_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: 156 Temperature: 1.300000 Total energy: -1256.938448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.938448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.482063 (E_RNA) where: Base-Base interactions energy: -660.066 where: short stacking energy: -298.654 Base-Backbone interact. energy: -1.910 local terms energy: -414.506537 where: bonds (distance) C4'-P energy: -111.672 bonds (distance) P-C4' energy: -123.896 flat angles C4'-P-C4' energy: -105.668 flat angles P-C4'-P energy: -50.985 tors. eta vs tors. theta energy: -22.286 Dist. restrs. and SS energy: -180.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1167.190869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.190869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.315851 (E_RNA) where: Base-Base interactions energy: -571.207 where: short stacking energy: -263.004 Base-Backbone interact. energy: 2.812 local terms energy: -425.921281 where: bonds (distance) C4'-P energy: -126.863 bonds (distance) P-C4' energy: -116.392 flat angles C4'-P-C4' energy: -104.279 flat angles P-C4'-P energy: -73.666 tors. eta vs tors. theta energy: -4.721 Dist. restrs. and SS energy: -172.875 (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: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -2464.098777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.098777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.330697 (E_RNA) where: Base-Base interactions energy: -1487.776 where: short stacking energy: -727.508 Base-Backbone interact. energy: -1.860 local terms energy: -793.694704 where: bonds (distance) C4'-P energy: -140.760 bonds (distance) P-C4' energy: -151.298 flat angles C4'-P-C4' energy: -166.931 flat angles P-C4'-P energy: -112.111 tors. eta vs tors. theta energy: -222.594 Dist. restrs. and SS energy: -180.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -2323.461622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.461622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.629979 (E_RNA) where: Base-Base interactions energy: -1406.564 where: short stacking energy: -666.798 Base-Backbone interact. energy: -2.798 local terms energy: -740.267813 where: bonds (distance) C4'-P energy: -126.729 bonds (distance) P-C4' energy: -146.058 flat angles C4'-P-C4' energy: -150.933 flat angles P-C4'-P energy: -114.882 tors. eta vs tors. theta energy: -201.667 Dist. restrs. and SS energy: -173.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -2280.267767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.267767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.039571 (E_RNA) where: Base-Base interactions energy: -1361.850 where: short stacking energy: -679.087 Base-Backbone interact. energy: 0.334 local terms energy: -751.524043 where: bonds (distance) C4'-P energy: -136.313 bonds (distance) P-C4' energy: -128.043 flat angles C4'-P-C4' energy: -156.878 flat angles P-C4'-P energy: -108.144 tors. eta vs tors. theta energy: -222.146 Dist. restrs. and SS energy: -167.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -2036.648034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.648034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.931048 (E_RNA) where: Base-Base interactions energy: -1186.055 where: short stacking energy: -554.576 Base-Backbone interact. energy: -3.217 local terms energy: -654.659133 where: bonds (distance) C4'-P energy: -127.086 bonds (distance) P-C4' energy: -140.674 flat angles C4'-P-C4' energy: -144.381 flat angles P-C4'-P energy: -98.797 tors. eta vs tors. theta energy: -143.722 Dist. restrs. and SS energy: -192.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1923.395442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.395442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.371439 (E_RNA) where: Base-Base interactions energy: -1107.677 where: short stacking energy: -519.910 Base-Backbone interact. energy: -2.615 local terms energy: -635.079624 where: bonds (distance) C4'-P energy: -125.325 bonds (distance) P-C4' energy: -152.987 flat angles C4'-P-C4' energy: -119.577 flat angles P-C4'-P energy: -92.128 tors. eta vs tors. theta energy: -145.063 Dist. restrs. and SS energy: -178.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1661.581241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.581241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.866557 (E_RNA) where: Base-Base interactions energy: -889.161 where: short stacking energy: -440.656 Base-Backbone interact. energy: -0.843 local terms energy: -590.862573 where: bonds (distance) C4'-P energy: -123.483 bonds (distance) P-C4' energy: -121.397 flat angles C4'-P-C4' energy: -145.873 flat angles P-C4'-P energy: -93.369 tors. eta vs tors. theta energy: -106.741 Dist. restrs. and SS energy: -180.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1607.383199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.383199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.694168 (E_RNA) where: Base-Base interactions energy: -911.713 where: short stacking energy: -424.705 Base-Backbone interact. energy: 5.303 local terms energy: -519.283451 where: bonds (distance) C4'-P energy: -119.488 bonds (distance) P-C4' energy: -117.781 flat angles C4'-P-C4' energy: -114.814 flat angles P-C4'-P energy: -84.471 tors. eta vs tors. theta energy: -82.730 Dist. restrs. and SS energy: -181.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1378.828317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.828317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.394443 (E_RNA) where: Base-Base interactions energy: -723.040 where: short stacking energy: -333.494 Base-Backbone interact. energy: -0.695 local terms energy: -470.659048 where: bonds (distance) C4'-P energy: -107.115 bonds (distance) P-C4' energy: -108.526 flat angles C4'-P-C4' energy: -127.080 flat angles P-C4'-P energy: -72.336 tors. eta vs tors. theta energy: -55.602 Dist. restrs. and SS energy: -184.434 (S_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: 157 Temperature: 1.300000 Total energy: -1278.403670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.403670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.554301 (E_RNA) where: Base-Base interactions energy: -648.086 where: short stacking energy: -318.084 Base-Backbone interact. energy: 2.541 local terms energy: -459.009500 where: bonds (distance) C4'-P energy: -118.732 bonds (distance) P-C4' energy: -108.617 flat angles C4'-P-C4' energy: -110.727 flat angles P-C4'-P energy: -70.068 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: -173.849 (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: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1170.826471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.826471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.415688 (E_RNA) where: Base-Base interactions energy: -570.952 where: short stacking energy: -263.332 Base-Backbone interact. energy: -1.745 local terms energy: -425.718067 where: bonds (distance) C4'-P energy: -116.554 bonds (distance) P-C4' energy: -119.411 flat angles C4'-P-C4' energy: -110.561 flat angles P-C4'-P energy: -68.544 tors. eta vs tors. theta energy: -10.647 Dist. restrs. and SS energy: -172.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -2450.311299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.311299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.997613 (E_RNA) where: Base-Base interactions energy: -1474.556 where: short stacking energy: -699.663 Base-Backbone interact. energy: -0.669 local terms energy: -789.772236 where: bonds (distance) C4'-P energy: -141.432 bonds (distance) P-C4' energy: -148.513 flat angles C4'-P-C4' energy: -178.621 flat angles P-C4'-P energy: -107.950 tors. eta vs tors. theta energy: -213.255 Dist. restrs. and SS energy: -185.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -2309.126520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.126520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.824045 (E_RNA) where: Base-Base interactions energy: -1397.805 where: short stacking energy: -654.277 Base-Backbone interact. energy: -2.575 local terms energy: -736.444187 where: bonds (distance) C4'-P energy: -135.709 bonds (distance) P-C4' energy: -132.623 flat angles C4'-P-C4' energy: -166.784 flat angles P-C4'-P energy: -108.231 tors. eta vs tors. theta energy: -193.099 Dist. restrs. and SS energy: -172.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -2301.038647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.038647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.754944 (E_RNA) where: Base-Base interactions energy: -1398.536 where: short stacking energy: -684.265 Base-Backbone interact. energy: 2.789 local terms energy: -730.008518 where: bonds (distance) C4'-P energy: -131.372 bonds (distance) P-C4' energy: -133.708 flat angles C4'-P-C4' energy: -157.782 flat angles P-C4'-P energy: -89.167 tors. eta vs tors. theta energy: -217.980 Dist. restrs. and SS energy: -175.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -2031.070228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.070228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.771425 (E_RNA) where: Base-Base interactions energy: -1157.990 where: short stacking energy: -551.313 Base-Backbone interact. energy: -4.522 local terms energy: -688.259352 where: bonds (distance) C4'-P energy: -135.155 bonds (distance) P-C4' energy: -147.173 flat angles C4'-P-C4' energy: -136.721 flat angles P-C4'-P energy: -109.407 tors. eta vs tors. theta energy: -159.804 Dist. restrs. and SS energy: -180.299 (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: 158 Temperature: 1.100000 Total energy: -1936.755938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.755938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.335501 (E_RNA) where: Base-Base interactions energy: -1119.240 where: short stacking energy: -517.591 Base-Backbone interact. energy: 0.740 local terms energy: -648.835618 where: bonds (distance) C4'-P energy: -137.835 bonds (distance) P-C4' energy: -133.858 flat angles C4'-P-C4' energy: -141.981 flat angles P-C4'-P energy: -92.725 tors. eta vs tors. theta energy: -142.436 Dist. restrs. and SS energy: -169.420 (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: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1719.057197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.057197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.444189 (E_RNA) where: Base-Base interactions energy: -934.096 where: short stacking energy: -423.350 Base-Backbone interact. energy: 2.848 local terms energy: -606.196701 where: bonds (distance) C4'-P energy: -118.410 bonds (distance) P-C4' energy: -138.549 flat angles C4'-P-C4' energy: -152.693 flat angles P-C4'-P energy: -89.460 tors. eta vs tors. theta energy: -107.085 Dist. restrs. and SS energy: -181.613 (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: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1613.048522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.048522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.670609 (E_RNA) where: Base-Base interactions energy: -846.429 where: short stacking energy: -404.059 Base-Backbone interact. energy: -3.364 local terms energy: -583.878168 where: bonds (distance) C4'-P energy: -129.095 bonds (distance) P-C4' energy: -141.566 flat angles C4'-P-C4' energy: -125.064 flat angles P-C4'-P energy: -82.733 tors. eta vs tors. theta energy: -105.420 Dist. restrs. and SS energy: -179.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1410.485623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.485623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.302367 (E_RNA) where: Base-Base interactions energy: -735.210 where: short stacking energy: -326.211 Base-Backbone interact. energy: -2.360 local terms energy: -493.732508 where: bonds (distance) C4'-P energy: -106.745 bonds (distance) P-C4' energy: -112.678 flat angles C4'-P-C4' energy: -138.167 flat angles P-C4'-P energy: -85.467 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: -179.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1179.625494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.625494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.049878 (E_RNA) where: Base-Base interactions energy: -610.930 where: short stacking energy: -286.472 Base-Backbone interact. energy: 3.451 local terms energy: -384.571523 where: bonds (distance) C4'-P energy: -105.784 bonds (distance) P-C4' energy: -109.789 flat angles C4'-P-C4' energy: -100.997 flat angles P-C4'-P energy: -60.185 tors. eta vs tors. theta energy: -7.817 Dist. restrs. and SS energy: -187.576 (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: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1217.631552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.631552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.725791 (E_RNA) where: Base-Base interactions energy: -590.512 where: short stacking energy: -269.744 Base-Backbone interact. energy: -2.321 local terms energy: -438.892775 where: bonds (distance) C4'-P energy: -115.047 bonds (distance) P-C4' energy: -116.902 flat angles C4'-P-C4' energy: -113.716 flat angles P-C4'-P energy: -51.033 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: -185.906 (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: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -2448.999330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.999330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.637633 (E_RNA) where: Base-Base interactions energy: -1476.267 where: short stacking energy: -714.320 Base-Backbone interact. energy: -3.800 local terms energy: -788.570504 where: bonds (distance) C4'-P energy: -139.240 bonds (distance) P-C4' energy: -154.200 flat angles C4'-P-C4' energy: -163.749 flat angles P-C4'-P energy: -111.651 tors. eta vs tors. theta energy: -219.731 Dist. restrs. and SS energy: -180.362 (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: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -2322.610244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.610244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.137543 (E_RNA) where: Base-Base interactions energy: -1387.672 where: short stacking energy: -676.787 Base-Backbone interact. energy: 0.942 local terms energy: -760.407304 where: bonds (distance) C4'-P energy: -155.490 bonds (distance) P-C4' energy: -138.418 flat angles C4'-P-C4' energy: -159.161 flat angles P-C4'-P energy: -110.600 tors. eta vs tors. theta energy: -196.738 Dist. restrs. and SS energy: -175.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -2265.324083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.324083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.016288 (E_RNA) where: Base-Base interactions energy: -1379.978 where: short stacking energy: -643.961 Base-Backbone interact. energy: -4.492 local terms energy: -707.545599 where: bonds (distance) C4'-P energy: -130.243 bonds (distance) P-C4' energy: -137.084 flat angles C4'-P-C4' energy: -157.518 flat angles P-C4'-P energy: -105.329 tors. eta vs tors. theta energy: -177.372 Dist. restrs. and SS energy: -173.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1971.591030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.591030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.607387 (E_RNA) where: Base-Base interactions energy: -1134.686 where: short stacking energy: -517.587 Base-Backbone interact. energy: -5.561 local terms energy: -643.360890 where: bonds (distance) C4'-P energy: -141.165 bonds (distance) P-C4' energy: -118.839 flat angles C4'-P-C4' energy: -138.445 flat angles P-C4'-P energy: -100.625 tors. eta vs tors. theta energy: -144.286 Dist. restrs. and SS energy: -187.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1911.827633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.827633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.368427 (E_RNA) where: Base-Base interactions energy: -1122.498 where: short stacking energy: -500.350 Base-Backbone interact. energy: -2.532 local terms energy: -619.338020 where: bonds (distance) C4'-P energy: -116.856 bonds (distance) P-C4' energy: -152.008 flat angles C4'-P-C4' energy: -141.417 flat angles P-C4'-P energy: -80.906 tors. eta vs tors. theta energy: -128.151 Dist. restrs. and SS energy: -167.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1725.889201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.889201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.975036 (E_RNA) where: Base-Base interactions energy: -993.088 where: short stacking energy: -451.946 Base-Backbone interact. energy: -2.862 local terms energy: -564.024973 where: bonds (distance) C4'-P energy: -117.322 bonds (distance) P-C4' energy: -127.573 flat angles C4'-P-C4' energy: -130.864 flat angles P-C4'-P energy: -85.699 tors. eta vs tors. theta energy: -102.568 Dist. restrs. and SS energy: -165.914 (S_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: 159 Temperature: 1.200000 Total energy: -1711.630578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.630578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.894353 (E_RNA) where: Base-Base interactions energy: -975.958 where: short stacking energy: -465.869 Base-Backbone interact. energy: 1.272 local terms energy: -554.208266 where: bonds (distance) C4'-P energy: -90.823 bonds (distance) P-C4' energy: -131.751 flat angles C4'-P-C4' energy: -133.502 flat angles P-C4'-P energy: -79.440 tors. eta vs tors. theta energy: -118.692 Dist. restrs. and SS energy: -182.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1401.156780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.156780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.163897 (E_RNA) where: Base-Base interactions energy: -744.381 where: short stacking energy: -356.483 Base-Backbone interact. energy: -0.219 local terms energy: -479.563892 where: bonds (distance) C4'-P energy: -104.621 bonds (distance) P-C4' energy: -127.864 flat angles C4'-P-C4' energy: -107.418 flat angles P-C4'-P energy: -71.548 tors. eta vs tors. theta energy: -68.113 Dist. restrs. and SS energy: -176.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1231.391273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.391273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.131999 (E_RNA) where: Base-Base interactions energy: -567.711 where: short stacking energy: -255.807 Base-Backbone interact. energy: 1.476 local terms energy: -485.896858 where: bonds (distance) C4'-P energy: -130.114 bonds (distance) P-C4' energy: -131.208 flat angles C4'-P-C4' energy: -116.787 flat angles P-C4'-P energy: -89.788 tors. eta vs tors. theta energy: -18.001 Dist. restrs. and SS energy: -179.259 (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: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1206.607430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.607430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.430777 (E_RNA) where: Base-Base interactions energy: -618.420 where: short stacking energy: -281.364 Base-Backbone interact. energy: -0.821 local terms energy: -407.190390 where: bonds (distance) C4'-P energy: -89.638 bonds (distance) P-C4' energy: -110.857 flat angles C4'-P-C4' energy: -105.449 flat angles P-C4'-P energy: -69.455 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: -180.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -2417.782744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.782744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.187984 (E_RNA) where: Base-Base interactions energy: -1441.800 where: short stacking energy: -712.522 Base-Backbone interact. energy: -1.005 local terms energy: -787.383075 where: bonds (distance) C4'-P energy: -155.453 bonds (distance) P-C4' energy: -145.946 flat angles C4'-P-C4' energy: -166.785 flat angles P-C4'-P energy: -111.111 tors. eta vs tors. theta energy: -208.089 Dist. restrs. and SS energy: -187.595 (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: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -2334.796034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.796034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.450573 (E_RNA) where: Base-Base interactions energy: -1408.216 where: short stacking energy: -663.019 Base-Backbone interact. energy: 2.454 local terms energy: -760.688800 where: bonds (distance) C4'-P energy: -125.573 bonds (distance) P-C4' energy: -140.594 flat angles C4'-P-C4' energy: -170.536 flat angles P-C4'-P energy: -118.887 tors. eta vs tors. theta energy: -205.098 Dist. restrs. and SS energy: -168.345 (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: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -2250.286663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.286663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.190287 (E_RNA) where: Base-Base interactions energy: -1387.190 where: short stacking energy: -622.746 Base-Backbone interact. energy: -3.862 local terms energy: -694.138564 where: bonds (distance) C4'-P energy: -118.295 bonds (distance) P-C4' energy: -141.400 flat angles C4'-P-C4' energy: -147.156 flat angles P-C4'-P energy: -105.301 tors. eta vs tors. theta energy: -181.987 Dist. restrs. and SS energy: -165.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1982.256655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.256655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.400292 (E_RNA) where: Base-Base interactions energy: -1134.073 where: short stacking energy: -551.632 Base-Backbone interact. energy: 5.691 local terms energy: -674.018868 where: bonds (distance) C4'-P energy: -146.750 bonds (distance) P-C4' energy: -135.911 flat angles C4'-P-C4' energy: -142.507 flat angles P-C4'-P energy: -101.170 tors. eta vs tors. theta energy: -147.681 Dist. restrs. and SS energy: -179.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1919.462947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.462947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.092744 (E_RNA) where: Base-Base interactions energy: -1146.351 where: short stacking energy: -499.385 Base-Backbone interact. energy: -2.951 local terms energy: -598.790637 where: bonds (distance) C4'-P energy: -123.896 bonds (distance) P-C4' energy: -123.796 flat angles C4'-P-C4' energy: -143.900 flat angles P-C4'-P energy: -77.731 tors. eta vs tors. theta energy: -129.467 Dist. restrs. and SS energy: -171.370 (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: 160 Temperature: 1.150000 Total energy: -1652.965573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.965573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.385370 (E_RNA) where: Base-Base interactions energy: -861.373 where: short stacking energy: -400.030 Base-Backbone interact. energy: 2.247 local terms energy: -608.259908 where: bonds (distance) C4'-P energy: -125.024 bonds (distance) P-C4' energy: -146.674 flat angles C4'-P-C4' energy: -129.213 flat angles P-C4'-P energy: -108.263 tors. eta vs tors. theta energy: -99.087 Dist. restrs. and SS energy: -185.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1677.616153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.616153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.279910 (E_RNA) where: Base-Base interactions energy: -932.650 where: short stacking energy: -435.679 Base-Backbone interact. energy: 0.274 local terms energy: -564.903853 where: bonds (distance) C4'-P energy: -131.526 bonds (distance) P-C4' energy: -138.006 flat angles C4'-P-C4' energy: -123.991 flat angles P-C4'-P energy: -72.826 tors. eta vs tors. theta energy: -98.555 Dist. restrs. and SS energy: -180.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1377.243960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.243960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.056014 (E_RNA) where: Base-Base interactions energy: -728.106 where: short stacking energy: -334.378 Base-Backbone interact. energy: 0.828 local terms energy: -468.778022 where: bonds (distance) C4'-P energy: -122.870 bonds (distance) P-C4' energy: -114.977 flat angles C4'-P-C4' energy: -118.754 flat angles P-C4'-P energy: -64.114 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: -181.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1302.054304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.054304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.677191 (E_RNA) where: Base-Base interactions energy: -691.095 where: short stacking energy: -302.844 Base-Backbone interact. energy: -1.619 local terms energy: -432.963045 where: bonds (distance) C4'-P energy: -121.724 bonds (distance) P-C4' energy: -133.898 flat angles C4'-P-C4' energy: -95.133 flat angles P-C4'-P energy: -61.769 tors. eta vs tors. theta energy: -20.439 Dist. restrs. and SS energy: -176.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1204.234757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.234757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.121914 (E_RNA) where: Base-Base interactions energy: -590.317 where: short stacking energy: -272.865 Base-Backbone interact. energy: -0.591 local terms energy: -424.213881 where: bonds (distance) C4'-P energy: -108.022 bonds (distance) P-C4' energy: -107.236 flat angles C4'-P-C4' energy: -106.682 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: -189.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -2413.879417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.879417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.048385 (E_RNA) where: Base-Base interactions energy: -1442.556 where: short stacking energy: -679.858 Base-Backbone interact. energy: -3.064 local terms energy: -778.428298 where: bonds (distance) C4'-P energy: -153.533 bonds (distance) P-C4' energy: -153.277 flat angles C4'-P-C4' energy: -160.915 flat angles P-C4'-P energy: -98.547 tors. eta vs tors. theta energy: -212.156 Dist. restrs. and SS energy: -189.831 (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: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -2336.164917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.164917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.096945 (E_RNA) where: Base-Base interactions energy: -1423.451 where: short stacking energy: -682.204 Base-Backbone interact. energy: -0.249 local terms energy: -742.396928 where: bonds (distance) C4'-P energy: -138.831 bonds (distance) P-C4' energy: -134.105 flat angles C4'-P-C4' energy: -160.605 flat angles P-C4'-P energy: -102.834 tors. eta vs tors. theta energy: -206.021 Dist. restrs. and SS energy: -170.068 (S_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: 161 Temperature: 1.000000 Total energy: -2258.753606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.753606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.262997 (E_RNA) where: Base-Base interactions energy: -1394.998 where: short stacking energy: -664.303 Base-Backbone interact. energy: -2.975 local terms energy: -690.290641 where: bonds (distance) C4'-P energy: -134.044 bonds (distance) P-C4' energy: -127.642 flat angles C4'-P-C4' energy: -148.469 flat angles P-C4'-P energy: -93.169 tors. eta vs tors. theta energy: -186.966 Dist. restrs. and SS energy: -170.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1988.383254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.383254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.373409 (E_RNA) where: Base-Base interactions energy: -1169.682 where: short stacking energy: -532.379 Base-Backbone interact. energy: -2.743 local terms energy: -643.948541 where: bonds (distance) C4'-P energy: -132.581 bonds (distance) P-C4' energy: -118.453 flat angles C4'-P-C4' energy: -152.091 flat angles P-C4'-P energy: -100.526 tors. eta vs tors. theta energy: -140.298 Dist. restrs. and SS energy: -172.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1900.751679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.751679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.427240 (E_RNA) where: Base-Base interactions energy: -1113.976 where: short stacking energy: -497.318 Base-Backbone interact. energy: -1.384 local terms energy: -609.067219 where: bonds (distance) C4'-P energy: -128.401 bonds (distance) P-C4' energy: -135.683 flat angles C4'-P-C4' energy: -138.941 flat angles P-C4'-P energy: -98.570 tors. eta vs tors. theta energy: -107.472 Dist. restrs. and SS energy: -176.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1666.521990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.521990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.298575 (E_RNA) where: Base-Base interactions energy: -925.037 where: short stacking energy: -422.402 Base-Backbone interact. energy: -3.956 local terms energy: -545.305866 where: bonds (distance) C4'-P energy: -111.891 bonds (distance) P-C4' energy: -134.271 flat angles C4'-P-C4' energy: -135.567 flat angles P-C4'-P energy: -69.329 tors. eta vs tors. theta energy: -94.247 Dist. restrs. and SS energy: -192.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1595.078715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.078715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.729329 (E_RNA) where: Base-Base interactions energy: -851.546 where: short stacking energy: -396.497 Base-Backbone interact. energy: 2.039 local terms energy: -557.222850 where: bonds (distance) C4'-P energy: -111.950 bonds (distance) P-C4' energy: -129.149 flat angles C4'-P-C4' energy: -139.648 flat angles P-C4'-P energy: -84.587 tors. eta vs tors. theta energy: -91.888 Dist. restrs. and SS energy: -188.349 (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: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1353.664789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.664789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.292848 (E_RNA) where: Base-Base interactions energy: -700.181 where: short stacking energy: -324.762 Base-Backbone interact. energy: -0.906 local terms energy: -476.205867 where: bonds (distance) C4'-P energy: -121.999 bonds (distance) P-C4' energy: -130.567 flat angles C4'-P-C4' energy: -118.603 flat angles P-C4'-P energy: -60.853 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: -176.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1265.936008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.936008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.486464 (E_RNA) where: Base-Base interactions energy: -605.001 where: short stacking energy: -263.530 Base-Backbone interact. energy: -0.123 local terms energy: -477.362005 where: bonds (distance) C4'-P energy: -114.659 bonds (distance) P-C4' energy: -134.383 flat angles C4'-P-C4' energy: -122.729 flat angles P-C4'-P energy: -74.511 tors. eta vs tors. theta energy: -31.080 Dist. restrs. and SS energy: -183.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1222.758248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.758248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.620388 (E_RNA) where: Base-Base interactions energy: -606.291 where: short stacking energy: -277.362 Base-Backbone interact. energy: -0.389 local terms energy: -429.941100 where: bonds (distance) C4'-P energy: -107.147 bonds (distance) P-C4' energy: -113.501 flat angles C4'-P-C4' energy: -112.976 flat angles P-C4'-P energy: -64.950 tors. eta vs tors. theta energy: -31.367 Dist. restrs. and SS energy: -186.138 (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: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -2424.303898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.303898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.945353 (E_RNA) where: Base-Base interactions energy: -1433.830 where: short stacking energy: -680.371 Base-Backbone interact. energy: -3.186 local terms energy: -791.929093 where: bonds (distance) C4'-P energy: -137.723 bonds (distance) P-C4' energy: -172.632 flat angles C4'-P-C4' energy: -167.847 flat angles P-C4'-P energy: -108.512 tors. eta vs tors. theta energy: -205.214 Dist. restrs. and SS energy: -195.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -2326.032942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.032942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.855471 (E_RNA) where: Base-Base interactions energy: -1393.912 where: short stacking energy: -683.030 Base-Backbone interact. energy: -1.822 local terms energy: -758.120535 where: bonds (distance) C4'-P energy: -139.543 bonds (distance) P-C4' energy: -155.158 flat angles C4'-P-C4' energy: -160.047 flat angles P-C4'-P energy: -91.517 tors. eta vs tors. theta energy: -211.855 Dist. restrs. and SS energy: -172.177 (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: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -2222.781543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.781543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.130288 (E_RNA) where: Base-Base interactions energy: -1324.508 where: short stacking energy: -602.124 Base-Backbone interact. energy: -2.795 local terms energy: -727.828062 where: bonds (distance) C4'-P energy: -139.644 bonds (distance) P-C4' energy: -140.033 flat angles C4'-P-C4' energy: -153.721 flat angles P-C4'-P energy: -105.368 tors. eta vs tors. theta energy: -189.061 Dist. restrs. and SS energy: -167.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -2006.906350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.906350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.681693 (E_RNA) where: Base-Base interactions energy: -1157.090 where: short stacking energy: -537.840 Base-Backbone interact. energy: 0.670 local terms energy: -671.261876 where: bonds (distance) C4'-P energy: -133.988 bonds (distance) P-C4' energy: -143.095 flat angles C4'-P-C4' energy: -149.358 flat angles P-C4'-P energy: -94.908 tors. eta vs tors. theta energy: -149.914 Dist. restrs. and SS energy: -179.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1913.387545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.387545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.205567 (E_RNA) where: Base-Base interactions energy: -1084.335 where: short stacking energy: -518.090 Base-Backbone interact. energy: -4.685 local terms energy: -647.185641 where: bonds (distance) C4'-P energy: -133.705 bonds (distance) P-C4' energy: -120.014 flat angles C4'-P-C4' energy: -153.636 flat angles P-C4'-P energy: -101.500 tors. eta vs tors. theta energy: -138.330 Dist. restrs. and SS energy: -177.182 (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: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1699.091150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.091150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.604492 (E_RNA) where: Base-Base interactions energy: -951.687 where: short stacking energy: -453.430 Base-Backbone interact. energy: -2.007 local terms energy: -571.911053 where: bonds (distance) C4'-P energy: -129.900 bonds (distance) P-C4' energy: -137.690 flat angles C4'-P-C4' energy: -124.293 flat angles P-C4'-P energy: -74.170 tors. eta vs tors. theta energy: -105.858 Dist. restrs. and SS energy: -173.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1570.429348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.429348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.463195 (E_RNA) where: Base-Base interactions energy: -876.223 where: short stacking energy: -385.265 Base-Backbone interact. energy: -2.265 local terms energy: -514.974557 where: bonds (distance) C4'-P energy: -96.906 bonds (distance) P-C4' energy: -132.909 flat angles C4'-P-C4' energy: -135.950 flat angles P-C4'-P energy: -76.341 tors. eta vs tors. theta energy: -72.868 Dist. restrs. and SS energy: -176.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1328.273664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.273664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.133904 (E_RNA) where: Base-Base interactions energy: -702.274 where: short stacking energy: -319.532 Base-Backbone interact. energy: 1.516 local terms energy: -453.375796 where: bonds (distance) C4'-P energy: -122.604 bonds (distance) P-C4' energy: -112.854 flat angles C4'-P-C4' energy: -111.552 flat angles P-C4'-P energy: -69.187 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: -174.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1289.421920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.421920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.268696 (E_RNA) where: Base-Base interactions energy: -621.456 where: short stacking energy: -277.353 Base-Backbone interact. energy: -0.168 local terms energy: -486.645254 where: bonds (distance) C4'-P energy: -139.724 bonds (distance) P-C4' energy: -119.350 flat angles C4'-P-C4' energy: -110.606 flat angles P-C4'-P energy: -89.302 tors. eta vs tors. theta energy: -27.663 Dist. restrs. and SS energy: -181.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1185.349740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.349740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.468630 (E_RNA) where: Base-Base interactions energy: -602.033 where: short stacking energy: -266.547 Base-Backbone interact. energy: -3.991 local terms energy: -410.444747 where: bonds (distance) C4'-P energy: -102.199 bonds (distance) P-C4' energy: -128.329 flat angles C4'-P-C4' energy: -69.648 flat angles P-C4'-P energy: -87.957 tors. eta vs tors. theta energy: -22.312 Dist. restrs. and SS energy: -168.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -2397.655848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.655848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.539338 (E_RNA) where: Base-Base interactions energy: -1406.438 where: short stacking energy: -688.806 Base-Backbone interact. energy: -2.060 local terms energy: -797.040784 where: bonds (distance) C4'-P energy: -144.511 bonds (distance) P-C4' energy: -157.677 flat angles C4'-P-C4' energy: -177.398 flat angles P-C4'-P energy: -113.318 tors. eta vs tors. theta energy: -204.137 Dist. restrs. and SS energy: -192.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -2317.978777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.978777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.985694 (E_RNA) where: Base-Base interactions energy: -1392.544 where: short stacking energy: -672.252 Base-Backbone interact. energy: -0.944 local terms energy: -749.497806 where: bonds (distance) C4'-P energy: -138.691 bonds (distance) P-C4' energy: -138.683 flat angles C4'-P-C4' energy: -160.335 flat angles P-C4'-P energy: -107.698 tors. eta vs tors. theta energy: -204.091 Dist. restrs. and SS energy: -174.993 (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: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -2181.086893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.086893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.075635 (E_RNA) where: Base-Base interactions energy: -1306.395 where: short stacking energy: -602.591 Base-Backbone interact. energy: -1.750 local terms energy: -702.930180 where: bonds (distance) C4'-P energy: -139.331 bonds (distance) P-C4' energy: -140.168 flat angles C4'-P-C4' energy: -145.364 flat angles P-C4'-P energy: -100.678 tors. eta vs tors. theta energy: -177.389 Dist. restrs. and SS energy: -170.011 (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: 163 Temperature: 1.050000 Total energy: -2028.228915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.228915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.142096 (E_RNA) where: Base-Base interactions energy: -1155.004 where: short stacking energy: -539.466 Base-Backbone interact. energy: -0.210 local terms energy: -692.928754 where: bonds (distance) C4'-P energy: -145.840 bonds (distance) P-C4' energy: -140.735 flat angles C4'-P-C4' energy: -158.695 flat angles P-C4'-P energy: -81.305 tors. eta vs tors. theta energy: -166.354 Dist. restrs. and SS energy: -180.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1920.917463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.917463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.085436 (E_RNA) where: Base-Base interactions energy: -1103.980 where: short stacking energy: -526.301 Base-Backbone interact. energy: -2.566 local terms energy: -629.539741 where: bonds (distance) C4'-P energy: -114.530 bonds (distance) P-C4' energy: -126.885 flat angles C4'-P-C4' energy: -142.498 flat angles P-C4'-P energy: -101.784 tors. eta vs tors. theta energy: -143.844 Dist. restrs. and SS energy: -184.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1724.230868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.230868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.996450 (E_RNA) where: Base-Base interactions energy: -952.492 where: short stacking energy: -441.149 Base-Backbone interact. energy: 3.131 local terms energy: -584.635715 where: bonds (distance) C4'-P energy: -127.352 bonds (distance) P-C4' energy: -139.323 flat angles C4'-P-C4' energy: -121.998 flat angles P-C4'-P energy: -94.488 tors. eta vs tors. theta energy: -101.473 Dist. restrs. and SS energy: -190.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1640.699879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.699879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.966740 (E_RNA) where: Base-Base interactions energy: -879.463 where: short stacking energy: -416.214 Base-Backbone interact. energy: -2.764 local terms energy: -574.740230 where: bonds (distance) C4'-P energy: -136.534 bonds (distance) P-C4' energy: -130.323 flat angles C4'-P-C4' energy: -130.529 flat angles P-C4'-P energy: -83.395 tors. eta vs tors. theta energy: -93.959 Dist. restrs. and SS energy: -183.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1315.313645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.313645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.848485 (E_RNA) where: Base-Base interactions energy: -676.290 where: short stacking energy: -297.166 Base-Backbone interact. energy: -0.046 local terms energy: -456.512897 where: bonds (distance) C4'-P energy: -103.470 bonds (distance) P-C4' energy: -127.163 flat angles C4'-P-C4' energy: -103.334 flat angles P-C4'-P energy: -93.372 tors. eta vs tors. theta energy: -29.174 Dist. restrs. and SS energy: -182.465 (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: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1288.463881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.463881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.209635 (E_RNA) where: Base-Base interactions energy: -657.740 where: short stacking energy: -331.364 Base-Backbone interact. energy: -2.239 local terms energy: -460.230551 where: bonds (distance) C4'-P energy: -138.079 bonds (distance) P-C4' energy: -122.576 flat angles C4'-P-C4' energy: -93.313 flat angles P-C4'-P energy: -68.084 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: -168.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1191.044902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.044902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.117724 (E_RNA) where: Base-Base interactions energy: -600.339 where: short stacking energy: -258.048 Base-Backbone interact. energy: 3.783 local terms energy: -413.561340 where: bonds (distance) C4'-P energy: -120.896 bonds (distance) P-C4' energy: -110.981 flat angles C4'-P-C4' energy: -116.597 flat angles P-C4'-P energy: -52.133 tors. eta vs tors. theta energy: -12.954 Dist. restrs. and SS energy: -180.927 (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: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -2408.178994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.178994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.514628 (E_RNA) where: Base-Base interactions energy: -1443.379 where: short stacking energy: -717.288 Base-Backbone interact. energy: 1.802 local terms energy: -774.937709 where: bonds (distance) C4'-P energy: -143.219 bonds (distance) P-C4' energy: -135.867 flat angles C4'-P-C4' energy: -167.909 flat angles P-C4'-P energy: -117.623 tors. eta vs tors. theta energy: -210.319 Dist. restrs. and SS energy: -191.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -2369.725944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.725944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.813066 (E_RNA) where: Base-Base interactions energy: -1423.321 where: short stacking energy: -671.006 Base-Backbone interact. energy: 2.196 local terms energy: -771.688522 where: bonds (distance) C4'-P energy: -146.694 bonds (distance) P-C4' energy: -140.909 flat angles C4'-P-C4' energy: -168.579 flat angles P-C4'-P energy: -102.602 tors. eta vs tors. theta energy: -212.904 Dist. restrs. and SS energy: -176.913 (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: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -2175.841356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.841356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.123248 (E_RNA) where: Base-Base interactions energy: -1329.001 where: short stacking energy: -591.156 Base-Backbone interact. energy: -3.557 local terms energy: -673.565554 where: bonds (distance) C4'-P energy: -143.659 bonds (distance) P-C4' energy: -136.991 flat angles C4'-P-C4' energy: -133.461 flat angles P-C4'-P energy: -96.382 tors. eta vs tors. theta energy: -163.072 Dist. restrs. and SS energy: -169.718 (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: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -2004.280827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.280827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.810515 (E_RNA) where: Base-Base interactions energy: -1170.032 where: short stacking energy: -556.231 Base-Backbone interact. energy: -1.692 local terms energy: -658.085941 where: bonds (distance) C4'-P energy: -129.571 bonds (distance) P-C4' energy: -120.569 flat angles C4'-P-C4' energy: -147.030 flat angles P-C4'-P energy: -103.569 tors. eta vs tors. theta energy: -157.347 Dist. restrs. and SS energy: -174.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1906.360893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.360893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.981364 (E_RNA) where: Base-Base interactions energy: -1106.290 where: short stacking energy: -542.133 Base-Backbone interact. energy: -0.370 local terms energy: -619.321248 where: bonds (distance) C4'-P energy: -121.027 bonds (distance) P-C4' energy: -127.958 flat angles C4'-P-C4' energy: -143.669 flat angles P-C4'-P energy: -86.657 tors. eta vs tors. theta energy: -140.009 Dist. restrs. and SS energy: -180.380 (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: 164 Temperature: 1.150000 Total energy: -1700.655048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.655048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.541935 (E_RNA) where: Base-Base interactions energy: -971.365 where: short stacking energy: -463.475 Base-Backbone interact. energy: -2.170 local terms energy: -553.007081 where: bonds (distance) C4'-P energy: -122.288 bonds (distance) P-C4' energy: -126.541 flat angles C4'-P-C4' energy: -114.033 flat angles P-C4'-P energy: -84.195 tors. eta vs tors. theta energy: -105.950 Dist. restrs. and SS energy: -174.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1601.430067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.430067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.247852 (E_RNA) where: Base-Base interactions energy: -890.388 where: short stacking energy: -420.683 Base-Backbone interact. energy: 0.183 local terms energy: -540.041863 where: bonds (distance) C4'-P energy: -135.371 bonds (distance) P-C4' energy: -143.081 flat angles C4'-P-C4' energy: -112.268 flat angles P-C4'-P energy: -58.023 tors. eta vs tors. theta energy: -91.299 Dist. restrs. and SS energy: -171.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1372.406891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.406891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.953639 (E_RNA) where: Base-Base interactions energy: -681.621 where: short stacking energy: -310.008 Base-Backbone interact. energy: -4.370 local terms energy: -502.962155 where: bonds (distance) C4'-P energy: -118.778 bonds (distance) P-C4' energy: -110.972 flat angles C4'-P-C4' energy: -135.681 flat angles P-C4'-P energy: -83.559 tors. eta vs tors. theta energy: -53.972 Dist. restrs. and SS energy: -183.453 (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: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1278.892323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.892323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.094846 (E_RNA) where: Base-Base interactions energy: -650.150 where: short stacking energy: -298.885 Base-Backbone interact. energy: -2.783 local terms energy: -444.161849 where: bonds (distance) C4'-P energy: -90.360 bonds (distance) P-C4' energy: -107.642 flat angles C4'-P-C4' energy: -124.306 flat angles P-C4'-P energy: -83.371 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: -181.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1230.444804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.444804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.934313 (E_RNA) where: Base-Base interactions energy: -600.950 where: short stacking energy: -265.275 Base-Backbone interact. energy: -1.193 local terms energy: -438.791446 where: bonds (distance) C4'-P energy: -121.580 bonds (distance) P-C4' energy: -125.050 flat angles C4'-P-C4' energy: -100.256 flat angles P-C4'-P energy: -57.955 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: -189.510 (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: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -2435.754470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.754470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.599212 (E_RNA) where: Base-Base interactions energy: -1456.245 where: short stacking energy: -716.517 Base-Backbone interact. energy: -1.324 local terms energy: -785.030498 where: bonds (distance) C4'-P energy: -140.557 bonds (distance) P-C4' energy: -143.287 flat angles C4'-P-C4' energy: -168.769 flat angles P-C4'-P energy: -119.128 tors. eta vs tors. theta energy: -213.290 Dist. restrs. and SS energy: -193.155 (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: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -2392.137478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.137478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.759367 (E_RNA) where: Base-Base interactions energy: -1448.704 where: short stacking energy: -695.554 Base-Backbone interact. energy: -2.164 local terms energy: -765.891215 where: bonds (distance) C4'-P energy: -131.167 bonds (distance) P-C4' energy: -147.456 flat angles C4'-P-C4' energy: -155.963 flat angles P-C4'-P energy: -107.877 tors. eta vs tors. theta energy: -223.428 Dist. restrs. and SS energy: -175.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -2186.527087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.527087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.184075 (E_RNA) where: Base-Base interactions energy: -1302.358 where: short stacking energy: -610.561 Base-Backbone interact. energy: 1.036 local terms energy: -713.862273 where: bonds (distance) C4'-P energy: -134.953 bonds (distance) P-C4' energy: -152.476 flat angles C4'-P-C4' energy: -155.365 flat angles P-C4'-P energy: -98.216 tors. eta vs tors. theta energy: -172.852 Dist. restrs. and SS energy: -171.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -2031.195321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.195321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.485199 (E_RNA) where: Base-Base interactions energy: -1175.058 where: short stacking energy: -564.394 Base-Backbone interact. energy: -4.147 local terms energy: -678.279858 where: bonds (distance) C4'-P energy: -138.655 bonds (distance) P-C4' energy: -148.988 flat angles C4'-P-C4' energy: -148.994 flat angles P-C4'-P energy: -84.340 tors. eta vs tors. theta energy: -157.304 Dist. restrs. and SS energy: -173.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1901.706795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.706795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.962204 (E_RNA) where: Base-Base interactions energy: -1116.913 where: short stacking energy: -521.936 Base-Backbone interact. energy: -2.321 local terms energy: -607.728102 where: bonds (distance) C4'-P energy: -127.105 bonds (distance) P-C4' energy: -128.427 flat angles C4'-P-C4' energy: -131.754 flat angles P-C4'-P energy: -95.071 tors. eta vs tors. theta energy: -125.372 Dist. restrs. and SS energy: -174.745 (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: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1705.807705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.807705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.027067 (E_RNA) where: Base-Base interactions energy: -952.818 where: short stacking energy: -436.108 Base-Backbone interact. energy: 0.572 local terms energy: -561.780868 where: bonds (distance) C4'-P energy: -122.701 bonds (distance) P-C4' energy: -146.028 flat angles C4'-P-C4' energy: -109.330 flat angles P-C4'-P energy: -68.679 tors. eta vs tors. theta energy: -115.043 Dist. restrs. and SS energy: -191.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1620.642704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.642704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.008988 (E_RNA) where: Base-Base interactions energy: -885.880 where: short stacking energy: -400.331 Base-Backbone interact. energy: -0.356 local terms energy: -556.773445 where: bonds (distance) C4'-P energy: -119.213 bonds (distance) P-C4' energy: -140.069 flat angles C4'-P-C4' energy: -121.008 flat angles P-C4'-P energy: -79.607 tors. eta vs tors. theta energy: -96.877 Dist. restrs. and SS energy: -177.634 (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: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1362.147018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.147018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.109720 (E_RNA) where: Base-Base interactions energy: -712.200 where: short stacking energy: -317.714 Base-Backbone interact. energy: 2.617 local terms energy: -488.526311 where: bonds (distance) C4'-P energy: -120.559 bonds (distance) P-C4' energy: -141.429 flat angles C4'-P-C4' energy: -117.472 flat angles P-C4'-P energy: -64.963 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: -164.037 (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: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1271.355090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.355090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.594530 (E_RNA) where: Base-Base interactions energy: -674.704 where: short stacking energy: -325.712 Base-Backbone interact. energy: 0.551 local terms energy: -427.441715 where: bonds (distance) C4'-P energy: -100.807 bonds (distance) P-C4' energy: -102.154 flat angles C4'-P-C4' energy: -116.739 flat angles P-C4'-P energy: -71.478 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: -169.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1206.822189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.822189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.422882 (E_RNA) where: Base-Base interactions energy: -603.973 where: short stacking energy: -283.290 Base-Backbone interact. energy: 3.909 local terms energy: -426.359290 where: bonds (distance) C4'-P energy: -129.285 bonds (distance) P-C4' energy: -91.044 flat angles C4'-P-C4' energy: -108.538 flat angles P-C4'-P energy: -74.770 tors. eta vs tors. theta energy: -22.723 Dist. restrs. and SS energy: -180.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -2426.358762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.358762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.887326 (E_RNA) where: Base-Base interactions energy: -1444.589 where: short stacking energy: -703.910 Base-Backbone interact. energy: -0.664 local terms energy: -794.634427 where: bonds (distance) C4'-P energy: -145.131 bonds (distance) P-C4' energy: -151.819 flat angles C4'-P-C4' energy: -170.584 flat angles P-C4'-P energy: -116.038 tors. eta vs tors. theta energy: -211.062 Dist. restrs. and SS energy: -186.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -2397.257680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.257680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.103261 (E_RNA) where: Base-Base interactions energy: -1441.182 where: short stacking energy: -705.652 Base-Backbone interact. energy: -2.313 local terms energy: -779.608822 where: bonds (distance) C4'-P energy: -150.601 bonds (distance) P-C4' energy: -142.395 flat angles C4'-P-C4' energy: -160.998 flat angles P-C4'-P energy: -99.537 tors. eta vs tors. theta energy: -226.078 Dist. restrs. and SS energy: -174.154 (S_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: 166 Temperature: 1.000000 Total energy: -2184.061026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.061026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.633194 (E_RNA) where: Base-Base interactions energy: -1307.218 where: short stacking energy: -605.284 Base-Backbone interact. energy: -0.674 local terms energy: -706.740586 where: bonds (distance) C4'-P energy: -136.049 bonds (distance) P-C4' energy: -124.476 flat angles C4'-P-C4' energy: -138.159 flat angles P-C4'-P energy: -117.235 tors. eta vs tors. theta energy: -190.822 Dist. restrs. and SS energy: -169.428 (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: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -2093.819349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.819349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.809185 (E_RNA) where: Base-Base interactions energy: -1226.212 where: short stacking energy: -564.843 Base-Backbone interact. energy: -1.802 local terms energy: -690.794912 where: bonds (distance) C4'-P energy: -127.062 bonds (distance) P-C4' energy: -152.896 flat angles C4'-P-C4' energy: -151.226 flat angles P-C4'-P energy: -99.786 tors. eta vs tors. theta energy: -159.824 Dist. restrs. and SS energy: -175.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1987.557607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.557607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.794089 (E_RNA) where: Base-Base interactions energy: -1155.305 where: short stacking energy: -519.404 Base-Backbone interact. energy: -2.545 local terms energy: -649.944726 where: bonds (distance) C4'-P energy: -129.638 bonds (distance) P-C4' energy: -147.622 flat angles C4'-P-C4' energy: -139.013 flat angles P-C4'-P energy: -93.394 tors. eta vs tors. theta energy: -140.278 Dist. restrs. and SS energy: -179.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1743.080400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.080400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.028369 (E_RNA) where: Base-Base interactions energy: -958.460 where: short stacking energy: -452.087 Base-Backbone interact. energy: -2.019 local terms energy: -602.548600 where: bonds (distance) C4'-P energy: -122.873 bonds (distance) P-C4' energy: -140.753 flat angles C4'-P-C4' energy: -128.590 flat angles P-C4'-P energy: -88.357 tors. eta vs tors. theta energy: -121.975 Dist. restrs. and SS energy: -180.052 (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: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1636.210820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.210820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.120592 (E_RNA) where: Base-Base interactions energy: -892.334 where: short stacking energy: -423.413 Base-Backbone interact. energy: -2.665 local terms energy: -577.121135 where: bonds (distance) C4'-P energy: -134.999 bonds (distance) P-C4' energy: -139.418 flat angles C4'-P-C4' energy: -140.066 flat angles P-C4'-P energy: -69.209 tors. eta vs tors. theta energy: -93.430 Dist. restrs. and SS energy: -164.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1373.072812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.072812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.434850 (E_RNA) where: Base-Base interactions energy: -687.780 where: short stacking energy: -344.729 Base-Backbone interact. energy: -1.173 local terms energy: -492.481263 where: bonds (distance) C4'-P energy: -113.221 bonds (distance) P-C4' energy: -124.748 flat angles C4'-P-C4' energy: -134.086 flat angles P-C4'-P energy: -68.149 tors. eta vs tors. theta energy: -52.277 Dist. restrs. and SS energy: -191.638 (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: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1266.404952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.404952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.281593 (E_RNA) where: Base-Base interactions energy: -637.245 where: short stacking energy: -269.626 Base-Backbone interact. energy: 1.730 local terms energy: -456.766141 where: bonds (distance) C4'-P energy: -128.845 bonds (distance) P-C4' energy: -118.986 flat angles C4'-P-C4' energy: -113.364 flat angles P-C4'-P energy: -59.358 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: -174.123 (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: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1124.939610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.939610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.746898 (E_RNA) where: Base-Base interactions energy: -549.622 where: short stacking energy: -240.167 Base-Backbone interact. energy: 7.232 local terms energy: -398.356550 where: bonds (distance) C4'-P energy: -121.027 bonds (distance) P-C4' energy: -131.312 flat angles C4'-P-C4' energy: -84.732 flat angles P-C4'-P energy: -44.259 tors. eta vs tors. theta energy: -17.027 Dist. restrs. and SS energy: -184.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -2461.400026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.400026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.539118 (E_RNA) where: Base-Base interactions energy: -1467.898 where: short stacking energy: -705.755 Base-Backbone interact. energy: 0.258 local terms energy: -805.899379 where: bonds (distance) C4'-P energy: -156.381 bonds (distance) P-C4' energy: -151.137 flat angles C4'-P-C4' energy: -173.113 flat angles P-C4'-P energy: -100.671 tors. eta vs tors. theta energy: -224.598 Dist. restrs. and SS energy: -187.861 (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: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -2332.940140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.940140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.578627 (E_RNA) where: Base-Base interactions energy: -1392.941 where: short stacking energy: -689.713 Base-Backbone interact. energy: 2.134 local terms energy: -774.771572 where: bonds (distance) C4'-P energy: -144.869 bonds (distance) P-C4' energy: -147.960 flat angles C4'-P-C4' energy: -160.976 flat angles P-C4'-P energy: -107.583 tors. eta vs tors. theta energy: -213.383 Dist. restrs. and SS energy: -167.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -2244.110867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.110867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.895177 (E_RNA) where: Base-Base interactions energy: -1327.640 where: short stacking energy: -613.908 Base-Backbone interact. energy: -2.361 local terms energy: -743.893444 where: bonds (distance) C4'-P energy: -129.196 bonds (distance) P-C4' energy: -149.449 flat angles C4'-P-C4' energy: -158.658 flat angles P-C4'-P energy: -113.429 tors. eta vs tors. theta energy: -193.161 Dist. restrs. and SS energy: -170.216 (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: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -2054.091363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.091363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.522270 (E_RNA) where: Base-Base interactions energy: -1187.997 where: short stacking energy: -558.963 Base-Backbone interact. energy: -1.119 local terms energy: -696.406145 where: bonds (distance) C4'-P energy: -152.775 bonds (distance) P-C4' energy: -131.297 flat angles C4'-P-C4' energy: -149.578 flat angles P-C4'-P energy: -102.944 tors. eta vs tors. theta energy: -159.812 Dist. restrs. and SS energy: -168.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1956.843556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.843556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.034587 (E_RNA) where: Base-Base interactions energy: -1163.382 where: short stacking energy: -502.596 Base-Backbone interact. energy: -1.743 local terms energy: -608.909635 where: bonds (distance) C4'-P energy: -137.326 bonds (distance) P-C4' energy: -114.509 flat angles C4'-P-C4' energy: -148.602 flat angles P-C4'-P energy: -73.519 tors. eta vs tors. theta energy: -134.954 Dist. restrs. and SS energy: -182.809 (S_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: 167 Temperature: 1.150000 Total energy: -1718.598579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.598579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.607680 (E_RNA) where: Base-Base interactions energy: -922.319 where: short stacking energy: -445.875 Base-Backbone interact. energy: 1.367 local terms energy: -610.655676 where: bonds (distance) C4'-P energy: -132.459 bonds (distance) P-C4' energy: -130.932 flat angles C4'-P-C4' energy: -146.141 flat angles P-C4'-P energy: -89.666 tors. eta vs tors. theta energy: -111.458 Dist. restrs. and SS energy: -186.991 (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: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1566.764325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.764325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.168317 (E_RNA) where: Base-Base interactions energy: -852.393 where: short stacking energy: -378.768 Base-Backbone interact. energy: -0.077 local terms energy: -543.698922 where: bonds (distance) C4'-P energy: -111.042 bonds (distance) P-C4' energy: -146.402 flat angles C4'-P-C4' energy: -129.151 flat angles P-C4'-P energy: -78.978 tors. eta vs tors. theta energy: -78.125 Dist. restrs. and SS energy: -170.596 (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: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1395.515264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.515264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.845417 (E_RNA) where: Base-Base interactions energy: -735.113 where: short stacking energy: -352.890 Base-Backbone interact. energy: -3.888 local terms energy: -468.844205 where: bonds (distance) C4'-P energy: -113.738 bonds (distance) P-C4' energy: -125.951 flat angles C4'-P-C4' energy: -117.476 flat angles P-C4'-P energy: -45.016 tors. eta vs tors. theta energy: -66.664 Dist. restrs. and SS energy: -187.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1310.341973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.341973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.130764 (E_RNA) where: Base-Base interactions energy: -707.822 where: short stacking energy: -311.634 Base-Backbone interact. energy: 4.124 local terms energy: -430.432326 where: bonds (distance) C4'-P energy: -122.843 bonds (distance) P-C4' energy: -88.136 flat angles C4'-P-C4' energy: -126.411 flat angles P-C4'-P energy: -54.328 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: -176.211 (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: 167 Temperature: 1.350000 Total energy: -1169.911309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.911309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.013704 (E_RNA) where: Base-Base interactions energy: -570.222 where: short stacking energy: -261.988 Base-Backbone interact. energy: 1.555 local terms energy: -441.346557 where: bonds (distance) C4'-P energy: -111.114 bonds (distance) P-C4' energy: -120.175 flat angles C4'-P-C4' energy: -103.293 flat angles P-C4'-P energy: -83.500 tors. eta vs tors. theta energy: -23.264 Dist. restrs. and SS energy: -159.898 (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: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -2446.562256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.562256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.187310 (E_RNA) where: Base-Base interactions energy: -1472.889 where: short stacking energy: -719.998 Base-Backbone interact. energy: -2.958 local terms energy: -781.340668 where: bonds (distance) C4'-P energy: -138.769 bonds (distance) P-C4' energy: -147.315 flat angles C4'-P-C4' energy: -158.223 flat angles P-C4'-P energy: -114.823 tors. eta vs tors. theta energy: -222.211 Dist. restrs. and SS energy: -189.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -2353.294846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.294846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.633468 (E_RNA) where: Base-Base interactions energy: -1414.638 where: short stacking energy: -666.350 Base-Backbone interact. energy: -1.643 local terms energy: -762.352396 where: bonds (distance) C4'-P energy: -143.632 bonds (distance) P-C4' energy: -132.544 flat angles C4'-P-C4' energy: -162.454 flat angles P-C4'-P energy: -107.167 tors. eta vs tors. theta energy: -216.555 Dist. restrs. and SS energy: -174.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -2195.306227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.306227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.508904 (E_RNA) where: Base-Base interactions energy: -1304.680 where: short stacking energy: -632.242 Base-Backbone interact. energy: -2.391 local terms energy: -719.438473 where: bonds (distance) C4'-P energy: -121.815 bonds (distance) P-C4' energy: -131.728 flat angles C4'-P-C4' energy: -158.628 flat angles P-C4'-P energy: -118.080 tors. eta vs tors. theta energy: -189.188 Dist. restrs. and SS energy: -168.797 (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: 168 Temperature: 1.050000 Total energy: -2047.560239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.560239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.861134 (E_RNA) where: Base-Base interactions energy: -1193.021 where: short stacking energy: -562.167 Base-Backbone interact. energy: 0.187 local terms energy: -682.026922 where: bonds (distance) C4'-P energy: -132.582 bonds (distance) P-C4' energy: -142.554 flat angles C4'-P-C4' energy: -154.027 flat angles P-C4'-P energy: -96.485 tors. eta vs tors. theta energy: -156.378 Dist. restrs. and SS energy: -172.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -2014.077940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.077940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.802465 (E_RNA) where: Base-Base interactions energy: -1222.157 where: short stacking energy: -520.593 Base-Backbone interact. energy: -2.368 local terms energy: -605.277728 where: bonds (distance) C4'-P energy: -133.056 bonds (distance) P-C4' energy: -129.066 flat angles C4'-P-C4' energy: -124.661 flat angles P-C4'-P energy: -71.357 tors. eta vs tors. theta energy: -147.138 Dist. restrs. and SS energy: -184.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1727.501339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.501339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.092629 (E_RNA) where: Base-Base interactions energy: -948.380 where: short stacking energy: -439.126 Base-Backbone interact. energy: -1.312 local terms energy: -593.400858 where: bonds (distance) C4'-P energy: -141.165 bonds (distance) P-C4' energy: -132.417 flat angles C4'-P-C4' energy: -135.834 flat angles P-C4'-P energy: -79.347 tors. eta vs tors. theta energy: -104.638 Dist. restrs. and SS energy: -184.409 (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: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1536.199124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.199124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.461624 (E_RNA) where: Base-Base interactions energy: -826.785 where: short stacking energy: -367.876 Base-Backbone interact. energy: -0.503 local terms energy: -530.173108 where: bonds (distance) C4'-P energy: -114.850 bonds (distance) P-C4' energy: -138.637 flat angles C4'-P-C4' energy: -121.042 flat angles P-C4'-P energy: -80.789 tors. eta vs tors. theta energy: -74.855 Dist. restrs. and SS energy: -178.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1378.975454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.975454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.367604 (E_RNA) where: Base-Base interactions energy: -708.924 where: short stacking energy: -317.542 Base-Backbone interact. energy: -1.163 local terms energy: -486.280667 where: bonds (distance) C4'-P energy: -114.458 bonds (distance) P-C4' energy: -131.964 flat angles C4'-P-C4' energy: -129.234 flat angles P-C4'-P energy: -55.728 tors. eta vs tors. theta energy: -54.896 Dist. restrs. and SS energy: -182.608 (S_DIST_RNA) chem. 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: -1267.798289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.798289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.577771 (E_RNA) where: Base-Base interactions energy: -636.955 where: short stacking energy: -310.161 Base-Backbone interact. energy: 5.307 local terms energy: -459.928827 where: bonds (distance) C4'-P energy: -122.841 bonds (distance) P-C4' energy: -114.442 flat angles C4'-P-C4' energy: -113.025 flat angles P-C4'-P energy: -66.966 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: -176.221 (S_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: 168 Temperature: 1.350000 Total energy: -1257.877300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.877300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.965273 (E_RNA) where: Base-Base interactions energy: -629.800 where: short stacking energy: -278.979 Base-Backbone interact. energy: 2.491 local terms energy: -452.656636 where: bonds (distance) C4'-P energy: -114.707 bonds (distance) P-C4' energy: -125.477 flat angles C4'-P-C4' energy: -93.111 flat angles P-C4'-P energy: -74.334 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: -177.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -2449.970729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.970729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.535534 (E_RNA) where: Base-Base interactions energy: -1482.767 where: short stacking energy: -724.080 Base-Backbone interact. energy: -1.747 local terms energy: -778.021849 where: bonds (distance) C4'-P energy: -146.053 bonds (distance) P-C4' energy: -156.948 flat angles C4'-P-C4' energy: -158.909 flat angles P-C4'-P energy: -105.073 tors. eta vs tors. theta energy: -211.038 Dist. restrs. and SS energy: -187.435 (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: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -2371.700054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.700054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.760624 (E_RNA) where: Base-Base interactions energy: -1411.670 where: short stacking energy: -698.630 Base-Backbone interact. energy: 5.569 local terms energy: -790.660462 where: bonds (distance) C4'-P energy: -143.420 bonds (distance) P-C4' energy: -143.919 flat angles C4'-P-C4' energy: -159.882 flat angles P-C4'-P energy: -118.661 tors. eta vs tors. theta energy: -224.780 Dist. restrs. and SS energy: -174.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -2175.856219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.856219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.626325 (E_RNA) where: Base-Base interactions energy: -1285.677 where: short stacking energy: -579.830 Base-Backbone interact. energy: -0.643 local terms energy: -713.306758 where: bonds (distance) C4'-P energy: -149.992 bonds (distance) P-C4' energy: -119.474 flat angles C4'-P-C4' energy: -156.940 flat angles P-C4'-P energy: -109.202 tors. eta vs tors. theta energy: -177.698 Dist. restrs. and SS energy: -176.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -2039.189961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.189961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.957368 (E_RNA) where: Base-Base interactions energy: -1201.658 where: short stacking energy: -580.989 Base-Backbone interact. energy: -3.405 local terms energy: -652.894431 where: bonds (distance) C4'-P energy: -123.693 bonds (distance) P-C4' energy: -126.244 flat angles C4'-P-C4' energy: -163.148 flat angles P-C4'-P energy: -77.430 tors. eta vs tors. theta energy: -162.379 Dist. restrs. and SS energy: -181.233 (S_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: 169 Temperature: 1.100000 Total energy: -1910.539019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.539019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.148265 (E_RNA) where: Base-Base interactions energy: -1092.376 where: short stacking energy: -484.707 Base-Backbone interact. energy: -2.579 local terms energy: -635.193037 where: bonds (distance) C4'-P energy: -124.566 bonds (distance) P-C4' energy: -136.556 flat angles C4'-P-C4' energy: -144.061 flat angles P-C4'-P energy: -101.929 tors. eta vs tors. theta energy: -128.082 Dist. restrs. and SS energy: -180.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1602.006417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.006417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.954613 (E_RNA) where: Base-Base interactions energy: -902.185 where: short stacking energy: -421.675 Base-Backbone interact. energy: -4.271 local terms energy: -516.499291 where: bonds (distance) C4'-P energy: -108.320 bonds (distance) P-C4' energy: -121.411 flat angles C4'-P-C4' energy: -136.326 flat angles P-C4'-P energy: -63.172 tors. eta vs tors. theta energy: -87.271 Dist. restrs. and SS energy: -179.052 (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: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1611.143788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.143788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.147774 (E_RNA) where: Base-Base interactions energy: -864.374 where: short stacking energy: -388.487 Base-Backbone interact. energy: -2.506 local terms energy: -559.266881 where: bonds (distance) C4'-P energy: -125.015 bonds (distance) P-C4' energy: -132.963 flat angles C4'-P-C4' energy: -129.679 flat angles P-C4'-P energy: -82.045 tors. eta vs tors. theta energy: -89.565 Dist. restrs. and SS energy: -184.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1333.368411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.368411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.400364 (E_RNA) where: Base-Base interactions energy: -677.270 where: short stacking energy: -332.864 Base-Backbone interact. energy: 0.521 local terms energy: -476.651542 where: bonds (distance) C4'-P energy: -137.985 bonds (distance) P-C4' energy: -120.177 flat angles C4'-P-C4' energy: -117.517 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -60.588 Dist. restrs. and SS energy: -179.968 (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: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1315.654569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.654569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.962266 (E_RNA) where: Base-Base interactions energy: -676.072 where: short stacking energy: -317.871 Base-Backbone interact. energy: 2.624 local terms energy: -456.514749 where: bonds (distance) C4'-P energy: -107.612 bonds (distance) P-C4' energy: -101.612 flat angles C4'-P-C4' energy: -121.956 flat angles P-C4'-P energy: -81.140 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: -185.692 (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: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1253.469067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.469067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.320320 (E_RNA) where: Base-Base interactions energy: -635.635 where: short stacking energy: -281.001 Base-Backbone interact. energy: -3.290 local terms energy: -443.394534 where: bonds (distance) C4'-P energy: -120.041 bonds (distance) P-C4' energy: -114.549 flat angles C4'-P-C4' energy: -95.902 flat angles P-C4'-P energy: -84.287 tors. eta vs tors. theta energy: -28.615 Dist. restrs. and SS energy: -171.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -2450.572745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.572745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.116177 (E_RNA) where: Base-Base interactions energy: -1458.814 where: short stacking energy: -710.871 Base-Backbone interact. energy: -1.668 local terms energy: -802.634326 where: bonds (distance) C4'-P energy: -157.530 bonds (distance) P-C4' energy: -150.626 flat angles C4'-P-C4' energy: -155.786 flat angles P-C4'-P energy: -125.384 tors. eta vs tors. theta energy: -213.308 Dist. restrs. and SS energy: -187.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -2373.014871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.014871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.049984 (E_RNA) where: Base-Base interactions energy: -1442.604 where: short stacking energy: -721.842 Base-Backbone interact. energy: 1.330 local terms energy: -763.776638 where: bonds (distance) C4'-P energy: -134.724 bonds (distance) P-C4' energy: -152.138 flat angles C4'-P-C4' energy: -161.317 flat angles P-C4'-P energy: -103.043 tors. eta vs tors. theta energy: -212.554 Dist. restrs. and SS energy: -167.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -2162.653545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.653545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.898094 (E_RNA) where: Base-Base interactions energy: -1270.768 where: short stacking energy: -610.586 Base-Backbone interact. energy: -1.077 local terms energy: -725.053162 where: bonds (distance) C4'-P energy: -139.468 bonds (distance) P-C4' energy: -149.457 flat angles C4'-P-C4' energy: -156.944 flat angles P-C4'-P energy: -105.628 tors. eta vs tors. theta energy: -173.557 Dist. restrs. and SS energy: -165.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -2058.120453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.120453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.533050 (E_RNA) where: Base-Base interactions energy: -1198.913 where: short stacking energy: -562.998 Base-Backbone interact. energy: 0.342 local terms energy: -684.961880 where: bonds (distance) C4'-P energy: -132.926 bonds (distance) P-C4' energy: -139.109 flat angles C4'-P-C4' energy: -140.747 flat angles P-C4'-P energy: -94.899 tors. eta vs tors. theta energy: -177.281 Dist. restrs. and SS energy: -174.587 (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: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1884.771679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.771679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.248334 (E_RNA) where: Base-Base interactions energy: -1126.318 where: short stacking energy: -495.751 Base-Backbone interact. energy: -1.234 local terms energy: -581.696833 where: bonds (distance) C4'-P energy: -117.175 bonds (distance) P-C4' energy: -123.828 flat angles C4'-P-C4' energy: -134.002 flat angles P-C4'-P energy: -72.684 tors. eta vs tors. theta energy: -134.006 Dist. restrs. and SS energy: -175.523 (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: 170 Temperature: 1.150000 Total energy: -1613.574420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.574420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.877166 (E_RNA) where: Base-Base interactions energy: -897.182 where: short stacking energy: -412.927 Base-Backbone interact. energy: -1.531 local terms energy: -544.163766 where: bonds (distance) C4'-P energy: -111.376 bonds (distance) P-C4' energy: -133.988 flat angles C4'-P-C4' energy: -128.534 flat angles P-C4'-P energy: -86.043 tors. eta vs tors. theta energy: -84.224 Dist. restrs. and SS energy: -170.697 (S_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: 170 Temperature: 1.200000 Total energy: -1612.052216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.052216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.651982 (E_RNA) where: Base-Base interactions energy: -905.797 where: short stacking energy: -396.648 Base-Backbone interact. energy: -0.605 local terms energy: -518.250073 where: bonds (distance) C4'-P energy: -115.701 bonds (distance) P-C4' energy: -117.477 flat angles C4'-P-C4' energy: -128.717 flat angles P-C4'-P energy: -64.851 tors. eta vs tors. theta energy: -91.504 Dist. restrs. and SS energy: -187.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1316.380018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.380018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.514017 (E_RNA) where: Base-Base interactions energy: -684.487 where: short stacking energy: -306.998 Base-Backbone interact. energy: 0.342 local terms energy: -453.369319 where: bonds (distance) C4'-P energy: -115.377 bonds (distance) P-C4' energy: -114.138 flat angles C4'-P-C4' energy: -107.286 flat angles P-C4'-P energy: -75.278 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: -178.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1275.805109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.805109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.548065 (E_RNA) where: Base-Base interactions energy: -611.843 where: short stacking energy: -292.518 Base-Backbone interact. energy: -2.903 local terms energy: -472.802492 where: bonds (distance) C4'-P energy: -118.999 bonds (distance) P-C4' energy: -137.474 flat angles C4'-P-C4' energy: -99.379 flat angles P-C4'-P energy: -75.588 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: -188.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1207.963474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.963474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.635714 (E_RNA) where: Base-Base interactions energy: -613.795 where: short stacking energy: -278.159 Base-Backbone interact. energy: 3.353 local terms energy: -427.193828 where: bonds (distance) C4'-P energy: -93.459 bonds (distance) P-C4' energy: -111.913 flat angles C4'-P-C4' energy: -107.594 flat angles P-C4'-P energy: -78.263 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: -170.328 (S_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: 171 Temperature: 0.900000 Total energy: -2420.158967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.158967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.468500 (E_RNA) where: Base-Base interactions energy: -1448.816 where: short stacking energy: -718.623 Base-Backbone interact. energy: 1.883 local terms energy: -782.535533 where: bonds (distance) C4'-P energy: -144.287 bonds (distance) P-C4' energy: -148.282 flat angles C4'-P-C4' energy: -162.782 flat angles P-C4'-P energy: -103.317 tors. eta vs tors. theta energy: -223.868 Dist. restrs. and SS energy: -190.690 (S_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: 171 Temperature: 0.950000 Total energy: -2393.887629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.887629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.633615 (E_RNA) where: Base-Base interactions energy: -1443.903 where: short stacking energy: -693.100 Base-Backbone interact. energy: -2.012 local terms energy: -775.718992 where: bonds (distance) C4'-P energy: -123.567 bonds (distance) P-C4' energy: -143.384 flat angles C4'-P-C4' energy: -170.678 flat angles P-C4'-P energy: -114.279 tors. eta vs tors. theta energy: -223.811 Dist. restrs. and SS energy: -172.254 (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: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -2142.838248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.838248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.681132 (E_RNA) where: Base-Base interactions energy: -1249.939 where: short stacking energy: -614.029 Base-Backbone interact. energy: -4.178 local terms energy: -716.563390 where: bonds (distance) C4'-P energy: -151.680 bonds (distance) P-C4' energy: -130.223 flat angles C4'-P-C4' energy: -160.277 flat angles P-C4'-P energy: -102.940 tors. eta vs tors. theta energy: -171.443 Dist. restrs. and SS energy: -172.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -2123.199364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.199364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.504032 (E_RNA) where: Base-Base interactions energy: -1272.921 where: short stacking energy: -606.048 Base-Backbone interact. energy: -0.174 local terms energy: -676.409177 where: bonds (distance) C4'-P energy: -126.370 bonds (distance) P-C4' energy: -125.182 flat angles C4'-P-C4' energy: -139.867 flat angles P-C4'-P energy: -98.773 tors. eta vs tors. theta energy: -186.217 Dist. restrs. and SS energy: -173.695 (S_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: 171 Temperature: 1.100000 Total energy: -1955.188677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.188677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.206040 (E_RNA) where: Base-Base interactions energy: -1142.877 where: short stacking energy: -531.090 Base-Backbone interact. energy: 4.462 local terms energy: -632.790908 where: bonds (distance) C4'-P energy: -124.091 bonds (distance) P-C4' energy: -116.857 flat angles C4'-P-C4' energy: -145.579 flat angles P-C4'-P energy: -105.938 tors. eta vs tors. theta energy: -140.325 Dist. restrs. and SS energy: -183.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1666.073477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.073477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.577877 (E_RNA) where: Base-Base interactions energy: -916.048 where: short stacking energy: -412.428 Base-Backbone interact. energy: -3.850 local terms energy: -558.679961 where: bonds (distance) C4'-P energy: -121.331 bonds (distance) P-C4' energy: -140.257 flat angles C4'-P-C4' energy: -132.296 flat angles P-C4'-P energy: -62.322 tors. eta vs tors. theta energy: -102.474 Dist. restrs. and SS energy: -187.496 (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: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1596.614726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.614726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.553071 (E_RNA) where: Base-Base interactions energy: -896.652 where: short stacking energy: -417.562 Base-Backbone interact. energy: -1.352 local terms energy: -524.549294 where: bonds (distance) C4'-P energy: -116.362 bonds (distance) P-C4' energy: -119.435 flat angles C4'-P-C4' energy: -123.873 flat angles P-C4'-P energy: -79.280 tors. eta vs tors. theta energy: -85.599 Dist. restrs. and SS energy: -174.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1308.736508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.736508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.521041 (E_RNA) where: Base-Base interactions energy: -648.936 where: short stacking energy: -279.852 Base-Backbone interact. energy: -2.329 local terms energy: -467.256263 where: bonds (distance) C4'-P energy: -111.175 bonds (distance) P-C4' energy: -128.989 flat angles C4'-P-C4' energy: -99.967 flat angles P-C4'-P energy: -93.687 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: -190.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1239.378462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.378462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.238764 (E_RNA) where: Base-Base interactions energy: -639.461 where: short stacking energy: -295.126 Base-Backbone interact. energy: -2.796 local terms energy: -407.982226 where: bonds (distance) C4'-P energy: -107.462 bonds (distance) P-C4' energy: -110.196 flat angles C4'-P-C4' energy: -110.113 flat angles P-C4'-P energy: -50.736 tors. eta vs tors. theta energy: -29.475 Dist. restrs. and SS energy: -189.140 (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: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1238.249694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.249694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.487665 (E_RNA) where: Base-Base interactions energy: -592.751 where: short stacking energy: -258.306 Base-Backbone interact. energy: 3.444 local terms energy: -469.180170 where: bonds (distance) C4'-P energy: -118.819 bonds (distance) P-C4' energy: -119.335 flat angles C4'-P-C4' energy: -126.048 flat angles P-C4'-P energy: -71.397 tors. eta vs tors. theta energy: -33.581 Dist. restrs. and SS energy: -179.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -2439.809296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.809296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.302252 (E_RNA) where: Base-Base interactions energy: -1472.689 where: short stacking energy: -692.526 Base-Backbone interact. energy: -2.231 local terms energy: -780.381782 where: bonds (distance) C4'-P energy: -150.157 bonds (distance) P-C4' energy: -144.939 flat angles C4'-P-C4' energy: -174.706 flat angles P-C4'-P energy: -100.818 tors. eta vs tors. theta energy: -209.762 Dist. restrs. and SS energy: -184.507 (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: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -2401.794617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.794617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.499930 (E_RNA) where: Base-Base interactions energy: -1476.285 where: short stacking energy: -698.926 Base-Backbone interact. energy: 0.359 local terms energy: -755.574006 where: bonds (distance) C4'-P energy: -138.156 bonds (distance) P-C4' energy: -142.685 flat angles C4'-P-C4' energy: -153.897 flat angles P-C4'-P energy: -100.264 tors. eta vs tors. theta energy: -220.571 Dist. restrs. and SS energy: -170.295 (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: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -2182.427855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.427855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.007528 (E_RNA) where: Base-Base interactions energy: -1288.666 where: short stacking energy: -613.772 Base-Backbone interact. energy: 0.526 local terms energy: -720.867894 where: bonds (distance) C4'-P energy: -152.347 bonds (distance) P-C4' energy: -132.135 flat angles C4'-P-C4' energy: -161.055 flat angles P-C4'-P energy: -104.324 tors. eta vs tors. theta energy: -171.008 Dist. restrs. and SS energy: -173.420 (S_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: 172 Temperature: 1.050000 Total energy: -2035.996693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.996693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.636543 (E_RNA) where: Base-Base interactions energy: -1194.943 where: short stacking energy: -547.982 Base-Backbone interact. energy: -2.639 local terms energy: -667.054489 where: bonds (distance) C4'-P energy: -123.209 bonds (distance) P-C4' energy: -141.796 flat angles C4'-P-C4' energy: -147.620 flat angles P-C4'-P energy: -105.054 tors. eta vs tors. theta energy: -149.375 Dist. restrs. and SS energy: -171.360 (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: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1921.335157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.335157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.892737 (E_RNA) where: Base-Base interactions energy: -1096.367 where: short stacking energy: -516.780 Base-Backbone interact. energy: -1.337 local terms energy: -639.189400 where: bonds (distance) C4'-P energy: -138.011 bonds (distance) P-C4' energy: -134.999 flat angles C4'-P-C4' energy: -135.951 flat angles P-C4'-P energy: -85.766 tors. eta vs tors. theta energy: -144.462 Dist. restrs. and SS energy: -184.442 (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: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1694.993852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.993852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.607212 (E_RNA) where: Base-Base interactions energy: -944.266 where: short stacking energy: -430.699 Base-Backbone interact. energy: -3.205 local terms energy: -560.135657 where: bonds (distance) C4'-P energy: -123.390 bonds (distance) P-C4' energy: -123.070 flat angles C4'-P-C4' energy: -129.086 flat angles P-C4'-P energy: -75.739 tors. eta vs tors. theta energy: -108.850 Dist. restrs. and SS energy: -187.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1553.310850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.310850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.453021 (E_RNA) where: Base-Base interactions energy: -853.192 where: short stacking energy: -390.348 Base-Backbone interact. energy: 4.490 local terms energy: -532.751148 where: bonds (distance) C4'-P energy: -121.479 bonds (distance) P-C4' energy: -131.719 flat angles C4'-P-C4' energy: -133.451 flat angles P-C4'-P energy: -64.313 tors. eta vs tors. theta energy: -81.789 Dist. restrs. and SS energy: -171.858 (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: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1319.912191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.912191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.901461 (E_RNA) where: Base-Base interactions energy: -660.424 where: short stacking energy: -319.714 Base-Backbone interact. energy: -1.821 local terms energy: -470.656784 where: bonds (distance) C4'-P energy: -108.505 bonds (distance) P-C4' energy: -108.607 flat angles C4'-P-C4' energy: -132.172 flat angles P-C4'-P energy: -74.914 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: -187.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1253.727093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.727093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.207503 (E_RNA) where: Base-Base interactions energy: -619.307 where: short stacking energy: -284.094 Base-Backbone interact. energy: 0.923 local terms energy: -443.823784 where: bonds (distance) C4'-P energy: -113.078 bonds (distance) P-C4' energy: -107.849 flat angles C4'-P-C4' energy: -108.369 flat angles P-C4'-P energy: -92.405 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: -191.520 (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: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1198.394408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.394408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.791212 (E_RNA) where: Base-Base interactions energy: -606.625 where: short stacking energy: -276.344 Base-Backbone interact. energy: 1.035 local terms energy: -420.201890 where: bonds (distance) C4'-P energy: -108.652 bonds (distance) P-C4' energy: -113.253 flat angles C4'-P-C4' energy: -109.329 flat angles P-C4'-P energy: -55.095 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: -172.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -2420.427702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.427702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.200864 (E_RNA) where: Base-Base interactions energy: -1469.127 where: short stacking energy: -694.316 Base-Backbone interact. energy: -2.524 local terms energy: -766.549908 where: bonds (distance) C4'-P energy: -143.641 bonds (distance) P-C4' energy: -134.080 flat angles C4'-P-C4' energy: -173.545 flat angles P-C4'-P energy: -106.042 tors. eta vs tors. theta energy: -209.242 Dist. restrs. and SS energy: -182.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -2391.779164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.779164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.478572 (E_RNA) where: Base-Base interactions energy: -1479.477 where: short stacking energy: -707.423 Base-Backbone interact. energy: 3.022 local terms energy: -745.023623 where: bonds (distance) C4'-P energy: -123.844 bonds (distance) P-C4' energy: -148.417 flat angles C4'-P-C4' energy: -150.796 flat angles P-C4'-P energy: -101.397 tors. eta vs tors. theta energy: -220.569 Dist. restrs. and SS energy: -170.301 (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: 173 Temperature: 1.000000 Total energy: -2136.768759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.768759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.433504 (E_RNA) where: Base-Base interactions energy: -1241.447 where: short stacking energy: -580.718 Base-Backbone interact. energy: -2.068 local terms energy: -718.918017 where: bonds (distance) C4'-P energy: -133.217 bonds (distance) P-C4' energy: -150.685 flat angles C4'-P-C4' energy: -150.642 flat angles P-C4'-P energy: -113.774 tors. eta vs tors. theta energy: -170.600 Dist. restrs. and SS energy: -174.335 (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: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -2036.362299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.362299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.923442 (E_RNA) where: Base-Base interactions energy: -1232.689 where: short stacking energy: -572.522 Base-Backbone interact. energy: -2.638 local terms energy: -635.596511 where: bonds (distance) C4'-P energy: -103.210 bonds (distance) P-C4' energy: -123.547 flat angles C4'-P-C4' energy: -146.681 flat angles P-C4'-P energy: -104.119 tors. eta vs tors. theta energy: -158.039 Dist. restrs. and SS energy: -165.439 (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: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1850.191274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.191274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.205683 (E_RNA) where: Base-Base interactions energy: -1065.637 where: short stacking energy: -457.904 Base-Backbone interact. energy: -1.036 local terms energy: -609.533005 where: bonds (distance) C4'-P energy: -121.252 bonds (distance) P-C4' energy: -129.374 flat angles C4'-P-C4' energy: -145.575 flat angles P-C4'-P energy: -93.821 tors. eta vs tors. theta energy: -119.511 Dist. restrs. and SS energy: -173.986 (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: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1633.632813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.632813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.346596 (E_RNA) where: Base-Base interactions energy: -870.356 where: short stacking energy: -431.848 Base-Backbone interact. energy: -2.842 local terms energy: -578.148937 where: bonds (distance) C4'-P energy: -131.345 bonds (distance) P-C4' energy: -125.927 flat angles C4'-P-C4' energy: -130.385 flat angles P-C4'-P energy: -73.290 tors. eta vs tors. theta energy: -117.202 Dist. restrs. and SS energy: -182.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1586.740465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.740465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.560658 (E_RNA) where: Base-Base interactions energy: -852.925 where: short stacking energy: -388.414 Base-Backbone interact. energy: 0.309 local terms energy: -556.944755 where: bonds (distance) C4'-P energy: -118.627 bonds (distance) P-C4' energy: -118.156 flat angles C4'-P-C4' energy: -128.843 flat angles P-C4'-P energy: -91.534 tors. eta vs tors. theta energy: -99.786 Dist. restrs. and SS energy: -177.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1345.409792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.409792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.892057 (E_RNA) where: Base-Base interactions energy: -682.886 where: short stacking energy: -310.720 Base-Backbone interact. energy: -0.368 local terms energy: -489.637875 where: bonds (distance) C4'-P energy: -129.323 bonds (distance) P-C4' energy: -119.652 flat angles C4'-P-C4' energy: -116.307 flat angles P-C4'-P energy: -72.608 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: -172.518 (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: 173 Temperature: 1.300000 Total energy: -1229.540210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.540210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.786502 (E_RNA) where: Base-Base interactions energy: -607.846 where: short stacking energy: -283.852 Base-Backbone interact. energy: 0.399 local terms energy: -443.339782 where: bonds (distance) C4'-P energy: -98.068 bonds (distance) P-C4' energy: -122.845 flat angles C4'-P-C4' energy: -125.476 flat angles P-C4'-P energy: -71.424 tors. eta vs tors. theta energy: -25.527 Dist. restrs. and SS energy: -178.754 (S_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: 173 Temperature: 1.350000 Total energy: -1204.376662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.376662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.296330 (E_RNA) where: Base-Base interactions energy: -617.662 where: short stacking energy: -271.420 Base-Backbone interact. energy: -0.950 local terms energy: -415.684637 where: bonds (distance) C4'-P energy: -114.868 bonds (distance) P-C4' energy: -105.523 flat angles C4'-P-C4' energy: -106.506 flat angles P-C4'-P energy: -60.270 tors. eta vs tors. theta energy: -28.518 Dist. restrs. and SS energy: -170.080 (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: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -2432.078689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.078689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.339779 (E_RNA) where: Base-Base interactions energy: -1449.143 where: short stacking energy: -692.795 Base-Backbone interact. energy: -2.973 local terms energy: -793.223771 where: bonds (distance) C4'-P energy: -149.485 bonds (distance) P-C4' energy: -155.469 flat angles C4'-P-C4' energy: -153.403 flat angles P-C4'-P energy: -120.174 tors. eta vs tors. theta energy: -214.693 Dist. restrs. and SS energy: -186.739 (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: 174 Temperature: 0.950000 Total energy: -2426.136190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.136190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.719145 (E_RNA) where: Base-Base interactions energy: -1481.042 where: short stacking energy: -717.313 Base-Backbone interact. energy: -3.082 local terms energy: -774.595299 where: bonds (distance) C4'-P energy: -145.489 bonds (distance) P-C4' energy: -136.803 flat angles C4'-P-C4' energy: -163.630 flat angles P-C4'-P energy: -110.844 tors. eta vs tors. theta energy: -217.829 Dist. restrs. and SS energy: -167.417 (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: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -2153.692282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.692282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.618398 (E_RNA) where: Base-Base interactions energy: -1296.495 where: short stacking energy: -616.330 Base-Backbone interact. energy: -2.223 local terms energy: -684.900417 where: bonds (distance) C4'-P energy: -128.612 bonds (distance) P-C4' energy: -134.022 flat angles C4'-P-C4' energy: -141.287 flat angles P-C4'-P energy: -102.165 tors. eta vs tors. theta energy: -178.816 Dist. restrs. and SS energy: -170.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -2065.161414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.161414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.149091 (E_RNA) where: Base-Base interactions energy: -1233.364 where: short stacking energy: -542.756 Base-Backbone interact. energy: 2.425 local terms energy: -665.209351 where: bonds (distance) C4'-P energy: -137.379 bonds (distance) P-C4' energy: -141.154 flat angles C4'-P-C4' energy: -141.069 flat angles P-C4'-P energy: -99.022 tors. eta vs tors. theta energy: -146.585 Dist. restrs. and SS energy: -169.012 (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: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1867.974845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.974845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.415555 (E_RNA) where: Base-Base interactions energy: -1064.800 where: short stacking energy: -494.587 Base-Backbone interact. energy: -1.469 local terms energy: -619.146699 where: bonds (distance) C4'-P energy: -126.842 bonds (distance) P-C4' energy: -148.512 flat angles C4'-P-C4' energy: -124.475 flat angles P-C4'-P energy: -84.297 tors. eta vs tors. theta energy: -135.020 Dist. restrs. and SS energy: -182.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1623.556842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.556842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.638964 (E_RNA) where: Base-Base interactions energy: -891.737 where: short stacking energy: -427.838 Base-Backbone interact. energy: 1.872 local terms energy: -547.774190 where: bonds (distance) C4'-P energy: -116.007 bonds (distance) P-C4' energy: -123.744 flat angles C4'-P-C4' energy: -130.348 flat angles P-C4'-P energy: -82.048 tors. eta vs tors. theta energy: -95.628 Dist. restrs. and SS energy: -185.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1562.267435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.267435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.772393 (E_RNA) where: Base-Base interactions energy: -839.864 where: short stacking energy: -400.877 Base-Backbone interact. energy: -0.754 local terms energy: -555.154466 where: bonds (distance) C4'-P energy: -112.856 bonds (distance) P-C4' energy: -130.951 flat angles C4'-P-C4' energy: -130.579 flat angles P-C4'-P energy: -82.907 tors. eta vs tors. theta energy: -97.861 Dist. restrs. and SS energy: -166.495 (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: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1382.658910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.658910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.214020 (E_RNA) where: Base-Base interactions energy: -711.484 where: short stacking energy: -336.058 Base-Backbone interact. energy: 0.479 local terms energy: -487.208586 where: bonds (distance) C4'-P energy: -118.964 bonds (distance) P-C4' energy: -137.820 flat angles C4'-P-C4' energy: -116.622 flat angles P-C4'-P energy: -52.596 tors. eta vs tors. theta energy: -61.207 Dist. restrs. and SS energy: -184.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1232.958040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.958040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.808426 (E_RNA) where: Base-Base interactions energy: -594.887 where: short stacking energy: -284.402 Base-Backbone interact. energy: -0.254 local terms energy: -454.668276 where: bonds (distance) C4'-P energy: -109.195 bonds (distance) P-C4' energy: -137.298 flat angles C4'-P-C4' energy: -108.751 flat angles P-C4'-P energy: -69.952 tors. eta vs tors. theta energy: -29.472 Dist. restrs. and SS energy: -183.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1173.684826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.684826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.017578 (E_RNA) where: Base-Base interactions energy: -611.632 where: short stacking energy: -265.250 Base-Backbone interact. energy: 8.104 local terms energy: -398.490075 where: bonds (distance) C4'-P energy: -112.522 bonds (distance) P-C4' energy: -97.062 flat angles C4'-P-C4' energy: -112.161 flat angles P-C4'-P energy: -57.304 tors. eta vs tors. theta energy: -19.441 Dist. restrs. and SS energy: -171.667 (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: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -2417.465884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.465884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.178459 (E_RNA) where: Base-Base interactions energy: -1426.177 where: short stacking energy: -668.309 Base-Backbone interact. energy: -4.891 local terms energy: -800.110257 where: bonds (distance) C4'-P energy: -140.924 bonds (distance) P-C4' energy: -148.844 flat angles C4'-P-C4' energy: -175.893 flat angles P-C4'-P energy: -124.140 tors. eta vs tors. theta energy: -210.309 Dist. restrs. and SS energy: -186.287 (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: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -2394.800307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.800307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.155457 (E_RNA) where: Base-Base interactions energy: -1468.851 where: short stacking energy: -711.494 Base-Backbone interact. energy: -3.130 local terms energy: -754.174493 where: bonds (distance) C4'-P energy: -138.759 bonds (distance) P-C4' energy: -132.438 flat angles C4'-P-C4' energy: -155.556 flat angles P-C4'-P energy: -99.065 tors. eta vs tors. theta energy: -228.357 Dist. restrs. and SS energy: -168.645 (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: 175 Temperature: 1.000000 Total energy: -2211.191314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.191314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.668953 (E_RNA) where: Base-Base interactions energy: -1301.591 where: short stacking energy: -612.344 Base-Backbone interact. energy: -1.785 local terms energy: -735.293205 where: bonds (distance) C4'-P energy: -140.611 bonds (distance) P-C4' energy: -135.383 flat angles C4'-P-C4' energy: -174.332 flat angles P-C4'-P energy: -102.972 tors. eta vs tors. theta energy: -181.996 Dist. restrs. and SS energy: -172.522 (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: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -2129.175469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.175469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.183570 (E_RNA) where: Base-Base interactions energy: -1260.944 where: short stacking energy: -597.251 Base-Backbone interact. energy: 2.063 local terms energy: -704.302777 where: bonds (distance) C4'-P energy: -127.565 bonds (distance) P-C4' energy: -143.408 flat angles C4'-P-C4' energy: -149.463 flat angles P-C4'-P energy: -109.404 tors. eta vs tors. theta energy: -174.463 Dist. restrs. and SS energy: -165.992 (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: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1918.487903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.487903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.600991 (E_RNA) where: Base-Base interactions energy: -1139.095 where: short stacking energy: -513.459 Base-Backbone interact. energy: 1.299 local terms energy: -597.804843 where: bonds (distance) C4'-P energy: -126.751 bonds (distance) P-C4' energy: -117.706 flat angles C4'-P-C4' energy: -128.739 flat angles P-C4'-P energy: -100.727 tors. eta vs tors. theta energy: -123.881 Dist. restrs. and SS energy: -182.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1677.447086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.447086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.057075 (E_RNA) where: Base-Base interactions energy: -909.326 where: short stacking energy: -441.898 Base-Backbone interact. energy: 1.405 local terms energy: -583.135656 where: bonds (distance) C4'-P energy: -114.962 bonds (distance) P-C4' energy: -132.307 flat angles C4'-P-C4' energy: -132.221 flat angles P-C4'-P energy: -90.692 tors. eta vs tors. theta energy: -112.954 Dist. restrs. and SS energy: -186.390 (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: 175 Temperature: 1.200000 Total energy: -1571.383944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.383944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.318193 (E_RNA) where: Base-Base interactions energy: -859.367 where: short stacking energy: -418.072 Base-Backbone interact. energy: -2.412 local terms energy: -536.538419 where: bonds (distance) C4'-P energy: -123.943 bonds (distance) P-C4' energy: -119.483 flat angles C4'-P-C4' energy: -126.421 flat angles P-C4'-P energy: -87.273 tors. eta vs tors. theta energy: -79.419 Dist. restrs. and SS energy: -173.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1354.300126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.300126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.971919 (E_RNA) where: Base-Base interactions energy: -697.577 where: short stacking energy: -329.640 Base-Backbone interact. energy: -4.166 local terms energy: -463.228093 where: bonds (distance) C4'-P energy: -118.955 bonds (distance) P-C4' energy: -117.132 flat angles C4'-P-C4' energy: -116.165 flat angles P-C4'-P energy: -57.190 tors. eta vs tors. theta energy: -53.786 Dist. restrs. and SS energy: -189.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1248.074714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.074714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.021851 (E_RNA) where: Base-Base interactions energy: -613.650 where: short stacking energy: -300.290 Base-Backbone interact. energy: 4.476 local terms energy: -462.847672 where: bonds (distance) C4'-P energy: -103.755 bonds (distance) P-C4' energy: -115.835 flat angles C4'-P-C4' energy: -127.279 flat angles P-C4'-P energy: -75.091 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: -176.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1215.299669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.299669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.086746 (E_RNA) where: Base-Base interactions energy: -653.257 where: short stacking energy: -282.120 Base-Backbone interact. energy: 0.685 local terms energy: -386.514657 where: bonds (distance) C4'-P energy: -102.840 bonds (distance) P-C4' energy: -109.118 flat angles C4'-P-C4' energy: -100.635 flat angles P-C4'-P energy: -52.384 tors. eta vs tors. theta energy: -21.537 Dist. restrs. and SS energy: -176.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -2436.764621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.764621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.638561 (E_RNA) where: Base-Base interactions energy: -1493.299 where: short stacking energy: -739.502 Base-Backbone interact. energy: -3.029 local terms energy: -768.311435 where: bonds (distance) C4'-P energy: -140.213 bonds (distance) P-C4' energy: -142.550 flat angles C4'-P-C4' energy: -165.836 flat angles P-C4'-P energy: -100.592 tors. eta vs tors. theta energy: -219.120 Dist. restrs. and SS energy: -172.126 (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: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -2376.571810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.571810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.690820 (E_RNA) where: Base-Base interactions energy: -1446.185 where: short stacking energy: -679.879 Base-Backbone interact. energy: -2.343 local terms energy: -739.162265 where: bonds (distance) C4'-P energy: -140.051 bonds (distance) P-C4' energy: -129.202 flat angles C4'-P-C4' energy: -164.481 flat angles P-C4'-P energy: -100.219 tors. eta vs tors. theta energy: -205.209 Dist. restrs. and SS energy: -188.881 (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: 176 Temperature: 1.000000 Total energy: -2264.491936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.491936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.471243 (E_RNA) where: Base-Base interactions energy: -1397.026 where: short stacking energy: -642.465 Base-Backbone interact. energy: -4.362 local terms energy: -682.082880 where: bonds (distance) C4'-P energy: -139.452 bonds (distance) P-C4' energy: -119.087 flat angles C4'-P-C4' energy: -151.748 flat angles P-C4'-P energy: -91.243 tors. eta vs tors. theta energy: -180.552 Dist. restrs. and SS energy: -181.021 (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: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -2085.061273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.061273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.445079 (E_RNA) where: Base-Base interactions energy: -1230.815 where: short stacking energy: -582.662 Base-Backbone interact. energy: -3.374 local terms energy: -679.256255 where: bonds (distance) C4'-P energy: -119.785 bonds (distance) P-C4' energy: -126.751 flat angles C4'-P-C4' energy: -152.451 flat angles P-C4'-P energy: -121.440 tors. eta vs tors. theta energy: -158.829 Dist. restrs. and SS energy: -171.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1886.961258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.961258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.935330 (E_RNA) where: Base-Base interactions energy: -1077.430 where: short stacking energy: -490.410 Base-Backbone interact. energy: -0.422 local terms energy: -626.083514 where: bonds (distance) C4'-P energy: -136.015 bonds (distance) P-C4' energy: -129.033 flat angles C4'-P-C4' energy: -140.244 flat angles P-C4'-P energy: -90.275 tors. eta vs tors. theta energy: -130.517 Dist. restrs. and SS energy: -183.026 (S_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: 176 Temperature: 1.150000 Total energy: -1775.131033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.131033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.384571 (E_RNA) where: Base-Base interactions energy: -1012.382 where: short stacking energy: -467.923 Base-Backbone interact. energy: 2.177 local terms energy: -573.179419 where: bonds (distance) C4'-P energy: -118.952 bonds (distance) P-C4' energy: -120.026 flat angles C4'-P-C4' energy: -133.042 flat angles P-C4'-P energy: -94.145 tors. eta vs tors. theta energy: -107.014 Dist. restrs. and SS energy: -191.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1604.552025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.552025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.016914 (E_RNA) where: Base-Base interactions energy: -894.772 where: short stacking energy: -393.076 Base-Backbone interact. energy: -2.854 local terms energy: -530.390762 where: bonds (distance) C4'-P energy: -114.384 bonds (distance) P-C4' energy: -133.265 flat angles C4'-P-C4' energy: -116.831 flat angles P-C4'-P energy: -68.203 tors. eta vs tors. theta energy: -97.708 Dist. restrs. and SS energy: -176.535 (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: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1340.476099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.476099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.856011 (E_RNA) where: Base-Base interactions energy: -688.105 where: short stacking energy: -313.701 Base-Backbone interact. energy: 2.302 local terms energy: -468.053429 where: bonds (distance) C4'-P energy: -109.390 bonds (distance) P-C4' energy: -115.705 flat angles C4'-P-C4' energy: -105.399 flat angles P-C4'-P energy: -72.818 tors. eta vs tors. theta energy: -64.741 Dist. restrs. and SS energy: -186.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1279.777030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.777030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.761047 (E_RNA) where: Base-Base interactions energy: -675.458 where: short stacking energy: -293.672 Base-Backbone interact. energy: 5.782 local terms energy: -445.085326 where: bonds (distance) C4'-P energy: -117.118 bonds (distance) P-C4' energy: -129.335 flat angles C4'-P-C4' energy: -104.952 flat angles P-C4'-P energy: -66.679 tors. eta vs tors. theta energy: -27.001 Dist. restrs. and SS energy: -165.016 (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: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1181.736370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.736370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.687564 (E_RNA) where: Base-Base interactions energy: -588.358 where: short stacking energy: -264.172 Base-Backbone interact. energy: -1.939 local terms energy: -408.390590 where: bonds (distance) C4'-P energy: -98.859 bonds (distance) P-C4' energy: -102.716 flat angles C4'-P-C4' energy: -110.893 flat angles P-C4'-P energy: -74.791 tors. eta vs tors. theta energy: -21.132 Dist. restrs. and SS energy: -183.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -2453.344368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.344368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.515385 (E_RNA) where: Base-Base interactions energy: -1500.588 where: short stacking energy: -728.373 Base-Backbone interact. energy: -2.009 local terms energy: -780.918115 where: bonds (distance) C4'-P energy: -150.834 bonds (distance) P-C4' energy: -150.582 flat angles C4'-P-C4' energy: -158.811 flat angles P-C4'-P energy: -100.240 tors. eta vs tors. theta energy: -220.451 Dist. restrs. and SS energy: -169.829 (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: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -2348.987987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.987987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.670720 (E_RNA) where: Base-Base interactions energy: -1397.053 where: short stacking energy: -677.405 Base-Backbone interact. energy: -3.249 local terms energy: -756.368789 where: bonds (distance) C4'-P energy: -139.346 bonds (distance) P-C4' energy: -142.625 flat angles C4'-P-C4' energy: -151.897 flat angles P-C4'-P energy: -108.749 tors. eta vs tors. theta energy: -213.752 Dist. restrs. and SS energy: -192.317 (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: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -2249.259977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.259977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.755439 (E_RNA) where: Base-Base interactions energy: -1375.936 where: short stacking energy: -649.281 Base-Backbone interact. energy: -4.361 local terms energy: -692.458021 where: bonds (distance) C4'-P energy: -127.537 bonds (distance) P-C4' energy: -130.791 flat angles C4'-P-C4' energy: -149.702 flat angles P-C4'-P energy: -85.256 tors. eta vs tors. theta energy: -199.172 Dist. restrs. and SS energy: -176.505 (S_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: 177 Temperature: 1.050000 Total energy: -2088.275079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.275079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.791187 (E_RNA) where: Base-Base interactions energy: -1243.692 where: short stacking energy: -572.895 Base-Backbone interact. energy: 3.468 local terms energy: -679.566706 where: bonds (distance) C4'-P energy: -140.271 bonds (distance) P-C4' energy: -133.970 flat angles C4'-P-C4' energy: -136.234 flat angles P-C4'-P energy: -101.139 tors. eta vs tors. theta energy: -167.953 Dist. restrs. and SS energy: -168.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1887.174352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.174352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.273848 (E_RNA) where: Base-Base interactions energy: -1080.532 where: short stacking energy: -523.733 Base-Backbone interact. energy: 0.702 local terms energy: -620.443721 where: bonds (distance) C4'-P energy: -137.783 bonds (distance) P-C4' energy: -104.893 flat angles C4'-P-C4' energy: -136.145 flat angles P-C4'-P energy: -93.833 tors. eta vs tors. theta energy: -147.789 Dist. restrs. and SS energy: -186.901 (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: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1684.345624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.345624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.534656 (E_RNA) where: Base-Base interactions energy: -962.139 where: short stacking energy: -436.626 Base-Backbone interact. energy: -0.182 local terms energy: -537.212744 where: bonds (distance) C4'-P energy: -105.625 bonds (distance) P-C4' energy: -124.027 flat angles C4'-P-C4' energy: -138.354 flat angles P-C4'-P energy: -85.340 tors. eta vs tors. theta energy: -83.867 Dist. restrs. and SS energy: -184.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1613.593507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.593507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.626744 (E_RNA) where: Base-Base interactions energy: -862.653 where: short stacking energy: -399.881 Base-Backbone interact. energy: 2.365 local terms energy: -571.338811 where: bonds (distance) C4'-P energy: -129.060 bonds (distance) P-C4' energy: -128.500 flat angles C4'-P-C4' energy: -138.188 flat angles P-C4'-P energy: -77.492 tors. eta vs tors. theta energy: -98.099 Dist. restrs. and SS energy: -181.967 (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: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1394.271511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.271511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.504007 (E_RNA) where: Base-Base interactions energy: -724.777 where: short stacking energy: -331.851 Base-Backbone interact. energy: -1.742 local terms energy: -485.985805 where: bonds (distance) C4'-P energy: -134.828 bonds (distance) P-C4' energy: -110.125 flat angles C4'-P-C4' energy: -121.528 flat angles P-C4'-P energy: -80.184 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: -181.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1312.124545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.124545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.307013 (E_RNA) where: Base-Base interactions energy: -648.067 where: short stacking energy: -298.792 Base-Backbone interact. energy: -1.678 local terms energy: -481.561838 where: bonds (distance) C4'-P energy: -128.247 bonds (distance) P-C4' energy: -115.300 flat angles C4'-P-C4' energy: -116.277 flat angles P-C4'-P energy: -70.830 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: -180.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1188.607854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.607854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.822889 (E_RNA) where: Base-Base interactions energy: -605.305 where: short stacking energy: -279.891 Base-Backbone interact. energy: 2.871 local terms energy: -408.389278 where: bonds (distance) C4'-P energy: -103.327 bonds (distance) P-C4' energy: -105.318 flat angles C4'-P-C4' energy: -103.145 flat angles P-C4'-P energy: -75.255 tors. eta vs tors. theta energy: -21.345 Dist. restrs. and SS energy: -177.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -2518.512020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.512020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.224325 (E_RNA) where: Base-Base interactions energy: -1513.585 where: short stacking energy: -735.302 Base-Backbone interact. energy: -2.989 local terms energy: -831.649434 where: bonds (distance) C4'-P energy: -154.502 bonds (distance) P-C4' energy: -149.275 flat angles C4'-P-C4' energy: -174.880 flat angles P-C4'-P energy: -113.472 tors. eta vs tors. theta energy: -239.520 Dist. restrs. and SS energy: -170.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -2332.064167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.064167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.040936 (E_RNA) where: Base-Base interactions energy: -1389.292 where: short stacking energy: -656.864 Base-Backbone interact. energy: 0.568 local terms energy: -755.316699 where: bonds (distance) C4'-P energy: -129.758 bonds (distance) P-C4' energy: -138.631 flat angles C4'-P-C4' energy: -166.728 flat angles P-C4'-P energy: -121.362 tors. eta vs tors. theta energy: -198.837 Dist. restrs. and SS energy: -188.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -2288.077644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.077644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.454127 (E_RNA) where: Base-Base interactions energy: -1401.536 where: short stacking energy: -614.235 Base-Backbone interact. energy: -6.850 local terms energy: -701.068950 where: bonds (distance) C4'-P energy: -129.972 bonds (distance) P-C4' energy: -134.986 flat angles C4'-P-C4' energy: -154.030 flat angles P-C4'-P energy: -97.830 tors. eta vs tors. theta energy: -184.252 Dist. restrs. and SS energy: -178.624 (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: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -2026.249801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.249801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.837478 (E_RNA) where: Base-Base interactions energy: -1174.667 where: short stacking energy: -525.272 Base-Backbone interact. energy: -1.983 local terms energy: -686.188036 where: bonds (distance) C4'-P energy: -147.017 bonds (distance) P-C4' energy: -135.130 flat angles C4'-P-C4' energy: -137.657 flat angles P-C4'-P energy: -113.075 tors. eta vs tors. theta energy: -153.310 Dist. restrs. and SS energy: -163.412 (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: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1876.669978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.669978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.877457 (E_RNA) where: Base-Base interactions energy: -1073.108 where: short stacking energy: -502.794 Base-Backbone interact. energy: -0.512 local terms energy: -625.257625 where: bonds (distance) C4'-P energy: -137.662 bonds (distance) P-C4' energy: -134.911 flat angles C4'-P-C4' energy: -133.404 flat angles P-C4'-P energy: -83.540 tors. eta vs tors. theta energy: -135.740 Dist. restrs. and SS energy: -177.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1632.987604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.987604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.121916 (E_RNA) where: Base-Base interactions energy: -905.214 where: short stacking energy: -425.016 Base-Backbone interact. energy: -2.431 local terms energy: -533.476961 where: bonds (distance) C4'-P energy: -119.236 bonds (distance) P-C4' energy: -115.550 flat angles C4'-P-C4' energy: -119.799 flat angles P-C4'-P energy: -76.506 tors. eta vs tors. theta energy: -102.385 Dist. restrs. and SS energy: -191.866 (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: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1672.909083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.909083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.786306 (E_RNA) where: Base-Base interactions energy: -927.881 where: short stacking energy: -424.463 Base-Backbone interact. energy: 4.195 local terms energy: -579.100827 where: bonds (distance) C4'-P energy: -119.683 bonds (distance) P-C4' energy: -131.645 flat angles C4'-P-C4' energy: -133.800 flat angles P-C4'-P energy: -86.979 tors. eta vs tors. theta energy: -106.994 Dist. restrs. and SS energy: -170.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1383.134704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.134704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.866326 (E_RNA) where: Base-Base interactions energy: -722.009 where: short stacking energy: -340.143 Base-Backbone interact. energy: -0.736 local terms energy: -471.121257 where: bonds (distance) C4'-P energy: -113.886 bonds (distance) P-C4' energy: -107.974 flat angles C4'-P-C4' energy: -116.488 flat angles P-C4'-P energy: -75.108 tors. eta vs tors. theta energy: -57.666 Dist. restrs. and SS energy: -189.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1325.859567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.859567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.128538 (E_RNA) where: Base-Base interactions energy: -689.124 where: short stacking energy: -287.251 Base-Backbone interact. energy: 2.068 local terms energy: -463.072522 where: bonds (distance) C4'-P energy: -117.300 bonds (distance) P-C4' energy: -121.041 flat angles C4'-P-C4' energy: -117.901 flat angles P-C4'-P energy: -78.995 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: -175.731 (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: 178 Temperature: 1.350000 Total energy: -1174.702473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.702473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.856102 (E_RNA) where: Base-Base interactions energy: -577.501 where: short stacking energy: -254.439 Base-Backbone interact. energy: -0.262 local terms energy: -419.093121 where: bonds (distance) C4'-P energy: -91.586 bonds (distance) P-C4' energy: -122.844 flat angles C4'-P-C4' energy: -114.046 flat angles P-C4'-P energy: -69.883 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: -177.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -2507.523527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.523527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.017036 (E_RNA) where: Base-Base interactions energy: -1534.209 where: short stacking energy: -731.554 Base-Backbone interact. energy: -0.236 local terms energy: -801.571659 where: bonds (distance) C4'-P energy: -143.970 bonds (distance) P-C4' energy: -145.547 flat angles C4'-P-C4' energy: -158.188 flat angles P-C4'-P energy: -123.049 tors. eta vs tors. theta energy: -230.818 Dist. restrs. and SS energy: -171.506 (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: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -2309.587861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.587861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.824266 (E_RNA) where: Base-Base interactions energy: -1369.155 where: short stacking energy: -643.422 Base-Backbone interact. energy: -2.017 local terms energy: -753.651372 where: bonds (distance) C4'-P energy: -138.432 bonds (distance) P-C4' energy: -147.906 flat angles C4'-P-C4' energy: -159.920 flat angles P-C4'-P energy: -97.381 tors. eta vs tors. theta energy: -210.013 Dist. restrs. and SS energy: -184.764 (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: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -2263.237156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.237156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.138014 (E_RNA) where: Base-Base interactions energy: -1385.039 where: short stacking energy: -627.113 Base-Backbone interact. energy: -2.466 local terms energy: -695.632833 where: bonds (distance) C4'-P energy: -119.051 bonds (distance) P-C4' energy: -131.979 flat angles C4'-P-C4' energy: -151.631 flat angles P-C4'-P energy: -104.997 tors. eta vs tors. theta energy: -187.976 Dist. restrs. and SS energy: -180.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -2051.013126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.013126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.127868 (E_RNA) where: Base-Base interactions energy: -1215.103 where: short stacking energy: -571.622 Base-Backbone interact. energy: -2.479 local terms energy: -668.545415 where: bonds (distance) C4'-P energy: -124.513 bonds (distance) P-C4' energy: -129.058 flat angles C4'-P-C4' energy: -156.254 flat angles P-C4'-P energy: -103.701 tors. eta vs tors. theta energy: -155.019 Dist. restrs. and SS energy: -164.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1881.408107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.408107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.199442 (E_RNA) where: Base-Base interactions energy: -1056.174 where: short stacking energy: -479.552 Base-Backbone interact. energy: 0.701 local terms energy: -647.727105 where: bonds (distance) C4'-P energy: -133.658 bonds (distance) P-C4' energy: -136.778 flat angles C4'-P-C4' energy: -148.881 flat angles P-C4'-P energy: -91.390 tors. eta vs tors. theta energy: -137.021 Dist. restrs. and SS energy: -178.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1752.445024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.445024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.008621 (E_RNA) where: Base-Base interactions energy: -1005.954 where: short stacking energy: -478.348 Base-Backbone interact. energy: 4.806 local terms energy: -583.860716 where: bonds (distance) C4'-P energy: -125.673 bonds (distance) P-C4' energy: -128.656 flat angles C4'-P-C4' energy: -129.321 flat angles P-C4'-P energy: -90.301 tors. eta vs tors. theta energy: -109.910 Dist. restrs. and SS energy: -167.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1562.277345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.277345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.965779 (E_RNA) where: Base-Base interactions energy: -855.647 where: short stacking energy: -401.863 Base-Backbone interact. energy: -1.707 local terms energy: -525.611937 where: bonds (distance) C4'-P energy: -123.656 bonds (distance) P-C4' energy: -112.058 flat angles C4'-P-C4' energy: -139.242 flat angles P-C4'-P energy: -75.586 tors. eta vs tors. theta energy: -75.070 Dist. restrs. and SS energy: -179.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1403.761222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.761222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.302463 (E_RNA) where: Base-Base interactions energy: -736.005 where: short stacking energy: -338.641 Base-Backbone interact. energy: -2.768 local terms energy: -503.529489 where: bonds (distance) C4'-P energy: -113.862 bonds (distance) P-C4' energy: -130.067 flat angles C4'-P-C4' energy: -125.678 flat angles P-C4'-P energy: -80.357 tors. eta vs tors. theta energy: -53.566 Dist. restrs. and SS energy: -161.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1305.678381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.678381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.588422 (E_RNA) where: Base-Base interactions energy: -687.828 where: short stacking energy: -324.846 Base-Backbone interact. energy: 2.652 local terms energy: -440.412850 where: bonds (distance) C4'-P energy: -119.539 bonds (distance) P-C4' energy: -111.572 flat angles C4'-P-C4' energy: -109.665 flat angles P-C4'-P energy: -52.909 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: -180.090 (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: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1201.568585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.568585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.486178 (E_RNA) where: Base-Base interactions energy: -582.048 where: short stacking energy: -281.394 Base-Backbone interact. energy: 3.091 local terms energy: -457.530065 where: bonds (distance) C4'-P energy: -118.401 bonds (distance) P-C4' energy: -123.516 flat angles C4'-P-C4' energy: -104.092 flat angles P-C4'-P energy: -62.640 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: -165.082 (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: 180 Temperature: 0.900000 Total energy: -2464.255629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.255629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.772083 (E_RNA) where: Base-Base interactions energy: -1536.536 where: short stacking energy: -744.799 Base-Backbone interact. energy: 1.433 local terms energy: -759.668701 where: bonds (distance) C4'-P energy: -130.627 bonds (distance) P-C4' energy: -132.679 flat angles C4'-P-C4' energy: -165.555 flat angles P-C4'-P energy: -105.459 tors. eta vs tors. theta energy: -225.349 Dist. restrs. and SS energy: -169.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -2326.445333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.445333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.474634 (E_RNA) where: Base-Base interactions energy: -1379.345 where: short stacking energy: -648.388 Base-Backbone interact. energy: -0.278 local terms energy: -754.852142 where: bonds (distance) C4'-P energy: -152.416 bonds (distance) P-C4' energy: -149.584 flat angles C4'-P-C4' energy: -159.807 flat angles P-C4'-P energy: -97.551 tors. eta vs tors. theta energy: -195.494 Dist. restrs. and SS energy: -191.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -2260.619446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.619446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.864676 (E_RNA) where: Base-Base interactions energy: -1361.799 where: short stacking energy: -602.704 Base-Backbone interact. energy: -0.174 local terms energy: -730.891942 where: bonds (distance) C4'-P energy: -150.391 bonds (distance) P-C4' energy: -149.863 flat angles C4'-P-C4' energy: -150.735 flat angles P-C4'-P energy: -95.564 tors. eta vs tors. theta energy: -184.338 Dist. restrs. and SS energy: -167.755 (S_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: 180 Temperature: 1.050000 Total energy: -2057.638724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.638724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.399420 (E_RNA) where: Base-Base interactions energy: -1230.582 where: short stacking energy: -584.586 Base-Backbone interact. energy: -4.425 local terms energy: -663.392588 where: bonds (distance) C4'-P energy: -124.814 bonds (distance) P-C4' energy: -134.523 flat angles C4'-P-C4' energy: -162.134 flat angles P-C4'-P energy: -86.531 tors. eta vs tors. theta energy: -155.391 Dist. restrs. and SS energy: -159.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1912.853543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.853543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.239307 (E_RNA) where: Base-Base interactions energy: -1106.607 where: short stacking energy: -508.330 Base-Backbone interact. energy: -1.821 local terms energy: -618.811932 where: bonds (distance) C4'-P energy: -149.836 bonds (distance) P-C4' energy: -116.585 flat angles C4'-P-C4' energy: -138.225 flat angles P-C4'-P energy: -84.906 tors. eta vs tors. theta energy: -129.259 Dist. restrs. and SS energy: -185.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1759.700758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.700758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.131130 (E_RNA) where: Base-Base interactions energy: -987.630 where: short stacking energy: -445.348 Base-Backbone interact. energy: -1.967 local terms energy: -592.534216 where: bonds (distance) C4'-P energy: -126.222 bonds (distance) P-C4' energy: -131.412 flat angles C4'-P-C4' energy: -125.853 flat angles P-C4'-P energy: -86.958 tors. eta vs tors. theta energy: -122.090 Dist. restrs. and SS energy: -177.570 (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: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1576.632328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.632328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.757980 (E_RNA) where: Base-Base interactions energy: -827.353 where: short stacking energy: -387.422 Base-Backbone interact. energy: 4.445 local terms energy: -568.850194 where: bonds (distance) C4'-P energy: -123.760 bonds (distance) P-C4' energy: -128.374 flat angles C4'-P-C4' energy: -138.641 flat angles P-C4'-P energy: -82.847 tors. eta vs tors. theta energy: -95.227 Dist. restrs. and SS energy: -184.874 (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: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1399.397471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.397471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.149732 (E_RNA) where: Base-Base interactions energy: -738.081 where: short stacking energy: -360.122 Base-Backbone interact. energy: 5.440 local terms energy: -484.508696 where: bonds (distance) C4'-P energy: -112.829 bonds (distance) P-C4' energy: -119.651 flat angles C4'-P-C4' energy: -101.891 flat angles P-C4'-P energy: -68.662 tors. eta vs tors. theta energy: -81.476 Dist. restrs. and SS energy: -182.248 (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: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1265.079110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.079110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.296792 (E_RNA) where: Base-Base interactions energy: -654.469 where: short stacking energy: -320.176 Base-Backbone interact. energy: -1.637 local terms energy: -420.190246 where: bonds (distance) C4'-P energy: -104.044 bonds (distance) P-C4' energy: -110.652 flat angles C4'-P-C4' energy: -113.130 flat angles P-C4'-P energy: -72.149 tors. eta vs tors. theta energy: -20.214 Dist. restrs. and SS energy: -188.782 (S_DIST_RNA) chem. 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: -1147.882736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.882736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.730218 (E_RNA) where: Base-Base interactions energy: -557.117 where: short stacking energy: -256.378 Base-Backbone interact. energy: -2.205 local terms energy: -400.408655 where: bonds (distance) C4'-P energy: -102.496 bonds (distance) P-C4' energy: -111.390 flat angles C4'-P-C4' energy: -117.619 flat angles P-C4'-P energy: -59.740 tors. eta vs tors. theta energy: -9.164 Dist. restrs. and SS energy: -188.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -2483.269836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.269836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.582627 (E_RNA) where: Base-Base interactions energy: -1522.200 where: short stacking energy: -735.130 Base-Backbone interact. energy: -0.576 local terms energy: -790.806275 where: bonds (distance) C4'-P energy: -140.204 bonds (distance) P-C4' energy: -140.598 flat angles C4'-P-C4' energy: -165.651 flat angles P-C4'-P energy: -115.677 tors. eta vs tors. theta energy: -228.676 Dist. restrs. and SS energy: -169.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -2365.956701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.956701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.909515 (E_RNA) where: Base-Base interactions energy: -1403.126 where: short stacking energy: -680.104 Base-Backbone interact. energy: -1.819 local terms energy: -768.963960 where: bonds (distance) C4'-P energy: -135.761 bonds (distance) P-C4' energy: -146.631 flat angles C4'-P-C4' energy: -177.942 flat angles P-C4'-P energy: -108.232 tors. eta vs tors. theta energy: -200.397 Dist. restrs. and SS energy: -192.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -2248.089559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.089559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.074661 (E_RNA) where: Base-Base interactions energy: -1368.401 where: short stacking energy: -637.043 Base-Backbone interact. energy: -4.005 local terms energy: -699.668265 where: bonds (distance) C4'-P energy: -125.274 bonds (distance) P-C4' energy: -133.485 flat angles C4'-P-C4' energy: -152.603 flat angles P-C4'-P energy: -96.087 tors. eta vs tors. theta energy: -192.220 Dist. restrs. and SS energy: -176.015 (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: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -2088.903548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.903548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.919380 (E_RNA) where: Base-Base interactions energy: -1246.579 where: short stacking energy: -599.952 Base-Backbone interact. energy: -2.641 local terms energy: -681.699439 where: bonds (distance) C4'-P energy: -134.400 bonds (distance) P-C4' energy: -130.033 flat angles C4'-P-C4' energy: -146.473 flat angles P-C4'-P energy: -102.656 tors. eta vs tors. theta energy: -168.138 Dist. restrs. and SS energy: -157.984 (S_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: 181 Temperature: 1.100000 Total energy: -1930.233030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.233030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.814805 (E_RNA) where: Base-Base interactions energy: -1108.107 where: short stacking energy: -498.646 Base-Backbone interact. energy: -0.389 local terms energy: -639.319338 where: bonds (distance) C4'-P energy: -134.155 bonds (distance) P-C4' energy: -130.688 flat angles C4'-P-C4' energy: -148.910 flat angles P-C4'-P energy: -87.021 tors. eta vs tors. theta energy: -138.545 Dist. restrs. and SS energy: -182.418 (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: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1710.568284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.568284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.430266 (E_RNA) where: Base-Base interactions energy: -957.832 where: short stacking energy: -460.427 Base-Backbone interact. energy: -0.514 local terms energy: -575.084095 where: bonds (distance) C4'-P energy: -115.005 bonds (distance) P-C4' energy: -117.277 flat angles C4'-P-C4' energy: -148.954 flat angles P-C4'-P energy: -76.056 tors. eta vs tors. theta energy: -117.793 Dist. restrs. and SS energy: -177.138 (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: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1609.225084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.225084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.698978 (E_RNA) where: Base-Base interactions energy: -862.592 where: short stacking energy: -432.402 Base-Backbone interact. energy: 0.487 local terms energy: -569.593810 where: bonds (distance) C4'-P energy: -121.426 bonds (distance) P-C4' energy: -123.666 flat angles C4'-P-C4' energy: -134.836 flat angles P-C4'-P energy: -93.854 tors. eta vs tors. theta energy: -95.811 Dist. restrs. and SS energy: -177.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1376.700505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.700505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.168971 (E_RNA) where: Base-Base interactions energy: -705.627 where: short stacking energy: -319.923 Base-Backbone interact. energy: 3.265 local terms energy: -498.806590 where: bonds (distance) C4'-P energy: -115.907 bonds (distance) P-C4' energy: -124.800 flat angles C4'-P-C4' energy: -129.915 flat angles P-C4'-P energy: -71.293 tors. eta vs tors. theta energy: -56.891 Dist. restrs. and SS energy: -175.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1294.646915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.646915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.687223 (E_RNA) where: Base-Base interactions energy: -688.291 where: short stacking energy: -316.704 Base-Backbone interact. energy: 4.600 local terms energy: -432.995405 where: bonds (distance) C4'-P energy: -107.167 bonds (distance) P-C4' energy: -119.014 flat angles C4'-P-C4' energy: -103.462 flat angles P-C4'-P energy: -77.359 tors. eta vs tors. theta energy: -25.994 Dist. restrs. and SS energy: -177.960 (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: 181 Temperature: 1.350000 Total energy: -1196.233776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.233776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.277123 (E_RNA) where: Base-Base interactions energy: -555.696 where: short stacking energy: -265.535 Base-Backbone interact. energy: -0.838 local terms energy: -463.743719 where: bonds (distance) C4'-P energy: -123.548 bonds (distance) P-C4' energy: -122.643 flat angles C4'-P-C4' energy: -114.195 flat angles P-C4'-P energy: -67.074 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: -175.957 (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: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -2470.220021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.220021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.766696 (E_RNA) where: Base-Base interactions energy: -1517.746 where: short stacking energy: -730.451 Base-Backbone interact. energy: -0.381 local terms energy: -783.640077 where: bonds (distance) C4'-P energy: -143.925 bonds (distance) P-C4' energy: -150.412 flat angles C4'-P-C4' energy: -150.532 flat angles P-C4'-P energy: -104.909 tors. eta vs tors. theta energy: -233.862 Dist. restrs. and SS energy: -168.453 (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: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -2409.835527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.835527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.843718 (E_RNA) where: Base-Base interactions energy: -1461.301 where: short stacking energy: -699.755 Base-Backbone interact. energy: -1.889 local terms energy: -756.653741 where: bonds (distance) C4'-P energy: -131.475 bonds (distance) P-C4' energy: -135.157 flat angles C4'-P-C4' energy: -168.169 flat angles P-C4'-P energy: -112.287 tors. eta vs tors. theta energy: -209.565 Dist. restrs. and SS energy: -189.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -2241.683187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.683187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.975815 (E_RNA) where: Base-Base interactions energy: -1367.418 where: short stacking energy: -634.271 Base-Backbone interact. energy: 1.079 local terms energy: -700.637456 where: bonds (distance) C4'-P energy: -128.594 bonds (distance) P-C4' energy: -129.008 flat angles C4'-P-C4' energy: -148.911 flat angles P-C4'-P energy: -108.023 tors. eta vs tors. theta energy: -186.101 Dist. restrs. and SS energy: -174.707 (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: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -2080.082701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.082701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.590275 (E_RNA) where: Base-Base interactions energy: -1242.830 where: short stacking energy: -585.742 Base-Backbone interact. energy: -0.655 local terms energy: -668.105673 where: bonds (distance) C4'-P energy: -130.309 bonds (distance) P-C4' energy: -136.583 flat angles C4'-P-C4' energy: -152.408 flat angles P-C4'-P energy: -84.265 tors. eta vs tors. theta energy: -164.541 Dist. restrs. and SS energy: -168.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1903.241056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.241056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.735840 (E_RNA) where: Base-Base interactions energy: -1122.056 where: short stacking energy: -498.138 Base-Backbone interact. energy: 1.841 local terms energy: -603.521500 where: bonds (distance) C4'-P energy: -114.228 bonds (distance) P-C4' energy: -142.336 flat angles C4'-P-C4' energy: -130.421 flat angles P-C4'-P energy: -84.331 tors. eta vs tors. theta energy: -132.207 Dist. restrs. and SS energy: -179.505 (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: 182 Temperature: 1.150000 Total energy: -1698.024313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.024313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.811850 (E_RNA) where: Base-Base interactions energy: -952.336 where: short stacking energy: -444.904 Base-Backbone interact. energy: -2.457 local terms energy: -563.018732 where: bonds (distance) C4'-P energy: -123.891 bonds (distance) P-C4' energy: -111.839 flat angles C4'-P-C4' energy: -139.303 flat angles P-C4'-P energy: -88.523 tors. eta vs tors. theta energy: -99.463 Dist. restrs. and SS energy: -180.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1524.726055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.726055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.637590 (E_RNA) where: Base-Base interactions energy: -769.055 where: short stacking energy: -351.287 Base-Backbone interact. energy: 3.268 local terms energy: -577.850754 where: bonds (distance) C4'-P energy: -144.599 bonds (distance) P-C4' energy: -124.950 flat angles C4'-P-C4' energy: -141.124 flat angles P-C4'-P energy: -99.041 tors. eta vs tors. theta energy: -68.136 Dist. restrs. and SS energy: -181.088 (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: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1384.573486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.573486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.113080 (E_RNA) where: Base-Base interactions energy: -705.975 where: short stacking energy: -312.016 Base-Backbone interact. energy: -0.231 local terms energy: -492.907322 where: bonds (distance) C4'-P energy: -119.572 bonds (distance) P-C4' energy: -129.797 flat angles C4'-P-C4' energy: -118.502 flat angles P-C4'-P energy: -74.880 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: -185.460 (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: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1214.048406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.048406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.774521 (E_RNA) where: Base-Base interactions energy: -630.680 where: short stacking energy: -306.795 Base-Backbone interact. energy: -1.644 local terms energy: -398.449831 where: bonds (distance) C4'-P energy: -92.339 bonds (distance) P-C4' energy: -108.003 flat angles C4'-P-C4' energy: -101.834 flat angles P-C4'-P energy: -68.415 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: -183.274 (S_DIST_RNA) chem. 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: -1171.985623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.985623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.080448 (E_RNA) where: Base-Base interactions energy: -557.093 where: short stacking energy: -266.098 Base-Backbone interact. energy: 1.072 local terms energy: -431.060010 where: bonds (distance) C4'-P energy: -104.704 bonds (distance) P-C4' energy: -122.635 flat angles C4'-P-C4' energy: -105.966 flat angles P-C4'-P energy: -77.295 tors. eta vs tors. theta energy: -20.460 Dist. restrs. and SS energy: -184.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -2486.180661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.180661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.390426 (E_RNA) where: Base-Base interactions energy: -1503.752 where: short stacking energy: -710.999 Base-Backbone interact. energy: -0.623 local terms energy: -809.014657 where: bonds (distance) C4'-P energy: -155.544 bonds (distance) P-C4' energy: -153.858 flat angles C4'-P-C4' energy: -163.162 flat angles P-C4'-P energy: -110.909 tors. eta vs tors. theta energy: -225.541 Dist. restrs. and SS energy: -172.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -2348.116355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.116355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.543696 (E_RNA) where: Base-Base interactions energy: -1415.613 where: short stacking energy: -672.281 Base-Backbone interact. energy: -1.315 local terms energy: -755.615480 where: bonds (distance) C4'-P energy: -139.670 bonds (distance) P-C4' energy: -140.924 flat angles C4'-P-C4' energy: -162.225 flat angles P-C4'-P energy: -106.751 tors. eta vs tors. theta energy: -206.046 Dist. restrs. and SS energy: -175.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -2297.459781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.459781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.675586 (E_RNA) where: Base-Base interactions energy: -1396.481 where: short stacking energy: -641.750 Base-Backbone interact. energy: 1.435 local terms energy: -723.629251 where: bonds (distance) C4'-P energy: -133.310 bonds (distance) P-C4' energy: -139.950 flat angles C4'-P-C4' energy: -149.285 flat angles P-C4'-P energy: -101.601 tors. eta vs tors. theta energy: -199.484 Dist. restrs. and SS energy: -178.784 (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: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -2067.559529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.559529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.363467 (E_RNA) where: Base-Base interactions energy: -1224.453 where: short stacking energy: -576.807 Base-Backbone interact. energy: -3.069 local terms energy: -674.841449 where: bonds (distance) C4'-P energy: -130.848 bonds (distance) P-C4' energy: -125.069 flat angles C4'-P-C4' energy: -144.112 flat angles P-C4'-P energy: -108.404 tors. eta vs tors. theta energy: -166.409 Dist. restrs. and SS energy: -165.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1923.260606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.260606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.872170 (E_RNA) where: Base-Base interactions energy: -1121.035 where: short stacking energy: -525.614 Base-Backbone interact. energy: 0.664 local terms energy: -620.501238 where: bonds (distance) C4'-P energy: -128.430 bonds (distance) P-C4' energy: -132.791 flat angles C4'-P-C4' energy: -133.420 flat angles P-C4'-P energy: -79.993 tors. eta vs tors. theta energy: -145.868 Dist. restrs. and SS energy: -182.388 (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: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1638.497774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.497774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.168405 (E_RNA) where: Base-Base interactions energy: -882.257 where: short stacking energy: -410.485 Base-Backbone interact. energy: 0.385 local terms energy: -582.296694 where: bonds (distance) C4'-P energy: -133.082 bonds (distance) P-C4' energy: -126.078 flat angles C4'-P-C4' energy: -135.815 flat angles P-C4'-P energy: -84.185 tors. eta vs tors. theta energy: -103.137 Dist. restrs. and SS energy: -174.329 (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: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1554.350381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.350381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.092734 (E_RNA) where: Base-Base interactions energy: -870.260 where: short stacking energy: -390.126 Base-Backbone interact. energy: -3.341 local terms energy: -497.491783 where: bonds (distance) C4'-P energy: -119.105 bonds (distance) P-C4' energy: -106.318 flat angles C4'-P-C4' energy: -124.871 flat angles P-C4'-P energy: -82.460 tors. eta vs tors. theta energy: -64.738 Dist. restrs. and SS energy: -183.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1394.888867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.888867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.636806 (E_RNA) where: Base-Base interactions energy: -739.276 where: short stacking energy: -313.691 Base-Backbone interact. energy: -0.330 local terms energy: -474.031077 where: bonds (distance) C4'-P energy: -125.194 bonds (distance) P-C4' energy: -119.998 flat angles C4'-P-C4' energy: -114.290 flat angles P-C4'-P energy: -56.200 tors. eta vs tors. theta energy: -58.348 Dist. restrs. and SS energy: -181.252 (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: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1209.685030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.685030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.248324 (E_RNA) where: Base-Base interactions energy: -613.874 where: short stacking energy: -282.765 Base-Backbone interact. energy: -4.957 local terms energy: -415.417291 where: bonds (distance) C4'-P energy: -128.281 bonds (distance) P-C4' energy: -107.567 flat angles C4'-P-C4' energy: -113.408 flat angles P-C4'-P energy: -48.444 tors. eta vs tors. theta energy: -17.717 Dist. restrs. and SS energy: -175.437 (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: 183 Temperature: 1.350000 Total energy: -1111.266660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.266660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.822455 (E_RNA) where: Base-Base interactions energy: -550.580 where: short stacking energy: -247.541 Base-Backbone interact. energy: 10.054 local terms energy: -395.296262 where: bonds (distance) C4'-P energy: -110.313 bonds (distance) P-C4' energy: -131.174 flat angles C4'-P-C4' energy: -95.335 flat angles P-C4'-P energy: -55.346 tors. eta vs tors. theta energy: -3.128 Dist. restrs. and SS energy: -175.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -2503.742497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.742497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.497852 (E_RNA) where: Base-Base interactions energy: -1539.770 where: short stacking energy: -729.938 Base-Backbone interact. energy: -3.829 local terms energy: -788.898602 where: bonds (distance) C4'-P energy: -142.137 bonds (distance) P-C4' energy: -132.281 flat angles C4'-P-C4' energy: -174.380 flat angles P-C4'-P energy: -117.897 tors. eta vs tors. theta energy: -222.204 Dist. restrs. and SS energy: -171.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -2335.912083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.912083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.594105 (E_RNA) where: Base-Base interactions energy: -1420.589 where: short stacking energy: -676.042 Base-Backbone interact. energy: -2.951 local terms energy: -740.053934 where: bonds (distance) C4'-P energy: -129.824 bonds (distance) P-C4' energy: -153.497 flat angles C4'-P-C4' energy: -162.867 flat angles P-C4'-P energy: -89.178 tors. eta vs tors. theta energy: -204.688 Dist. restrs. and SS energy: -172.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -2252.883327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.883327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.830109 (E_RNA) where: Base-Base interactions energy: -1377.163 where: short stacking energy: -663.617 Base-Backbone interact. energy: -1.039 local terms energy: -683.628200 where: bonds (distance) C4'-P energy: -122.316 bonds (distance) P-C4' energy: -120.635 flat angles C4'-P-C4' energy: -139.546 flat angles P-C4'-P energy: -91.640 tors. eta vs tors. theta energy: -209.491 Dist. restrs. and SS energy: -191.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -2008.215645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.215645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.880865 (E_RNA) where: Base-Base interactions energy: -1191.560 where: short stacking energy: -568.833 Base-Backbone interact. energy: -1.434 local terms energy: -648.886980 where: bonds (distance) C4'-P energy: -132.024 bonds (distance) P-C4' energy: -124.925 flat angles C4'-P-C4' energy: -129.653 flat angles P-C4'-P energy: -96.911 tors. eta vs tors. theta energy: -165.374 Dist. restrs. and SS energy: -166.335 (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: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1962.050756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.050756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.054317 (E_RNA) where: Base-Base interactions energy: -1133.779 where: short stacking energy: -525.312 Base-Backbone interact. energy: -0.164 local terms energy: -649.111298 where: bonds (distance) C4'-P energy: -122.293 bonds (distance) P-C4' energy: -145.298 flat angles C4'-P-C4' energy: -152.220 flat angles P-C4'-P energy: -87.371 tors. eta vs tors. theta energy: -141.929 Dist. restrs. and SS energy: -178.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1674.871305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.871305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.527878 (E_RNA) where: Base-Base interactions energy: -936.004 where: short stacking energy: -408.668 Base-Backbone interact. energy: 5.280 local terms energy: -567.804124 where: bonds (distance) C4'-P energy: -123.959 bonds (distance) P-C4' energy: -137.084 flat angles C4'-P-C4' energy: -123.829 flat angles P-C4'-P energy: -84.323 tors. eta vs tors. theta energy: -98.609 Dist. restrs. and SS energy: -176.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1571.064293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.064293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.455919 (E_RNA) where: Base-Base interactions energy: -836.862 where: short stacking energy: -394.926 Base-Backbone interact. energy: -2.239 local terms energy: -542.354964 where: bonds (distance) C4'-P energy: -119.259 bonds (distance) P-C4' energy: -138.861 flat angles C4'-P-C4' energy: -111.794 flat angles P-C4'-P energy: -90.602 tors. eta vs tors. theta energy: -81.840 Dist. restrs. and SS energy: -189.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1412.367403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.367403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.043532 (E_RNA) where: Base-Base interactions energy: -749.476 where: short stacking energy: -370.842 Base-Backbone interact. energy: -2.471 local terms energy: -487.096723 where: bonds (distance) C4'-P energy: -121.175 bonds (distance) P-C4' energy: -126.412 flat angles C4'-P-C4' energy: -120.469 flat angles P-C4'-P energy: -60.444 tors. eta vs tors. theta energy: -58.597 Dist. restrs. and SS energy: -173.324 (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: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1215.753966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.753966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.523630 (E_RNA) where: Base-Base interactions energy: -593.402 where: short stacking energy: -260.618 Base-Backbone interact. energy: 4.657 local terms energy: -444.779253 where: bonds (distance) C4'-P energy: -102.349 bonds (distance) P-C4' energy: -116.655 flat angles C4'-P-C4' energy: -118.265 flat angles P-C4'-P energy: -88.729 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: -182.230 (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: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1178.781380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.781380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.899506 (E_RNA) where: Base-Base interactions energy: -586.544 where: short stacking energy: -295.737 Base-Backbone interact. energy: -3.953 local terms energy: -415.401553 where: bonds (distance) C4'-P energy: -112.960 bonds (distance) P-C4' energy: -111.026 flat angles C4'-P-C4' energy: -100.292 flat angles P-C4'-P energy: -77.657 tors. eta vs tors. theta energy: -13.467 Dist. restrs. and SS energy: -172.882 (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: 185 Temperature: 0.900000 Total energy: -2548.424280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.424280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.234021 (E_RNA) where: Base-Base interactions energy: -1555.769 where: short stacking energy: -770.186 Base-Backbone interact. energy: -2.991 local terms energy: -822.474381 where: bonds (distance) C4'-P energy: -142.525 bonds (distance) P-C4' energy: -152.052 flat angles C4'-P-C4' energy: -172.807 flat angles P-C4'-P energy: -112.170 tors. eta vs tors. theta energy: -242.920 Dist. restrs. and SS energy: -167.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -2351.704161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.704161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.779808 (E_RNA) where: Base-Base interactions energy: -1434.815 where: short stacking energy: -689.457 Base-Backbone interact. energy: -1.764 local terms energy: -740.201413 where: bonds (distance) C4'-P energy: -140.123 bonds (distance) P-C4' energy: -133.672 flat angles C4'-P-C4' energy: -161.416 flat angles P-C4'-P energy: -98.339 tors. eta vs tors. theta energy: -206.652 Dist. restrs. and SS energy: -174.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -2290.653725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.653725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.915340 (E_RNA) where: Base-Base interactions energy: -1369.767 where: short stacking energy: -677.322 Base-Backbone interact. energy: -1.000 local terms energy: -729.147612 where: bonds (distance) C4'-P energy: -124.072 bonds (distance) P-C4' energy: -136.542 flat angles C4'-P-C4' energy: -152.429 flat angles P-C4'-P energy: -109.129 tors. eta vs tors. theta energy: -206.975 Dist. restrs. and SS energy: -190.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -2042.243416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.243416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.599220 (E_RNA) where: Base-Base interactions energy: -1215.793 where: short stacking energy: -575.755 Base-Backbone interact. energy: 0.938 local terms energy: -671.743865 where: bonds (distance) C4'-P energy: -136.204 bonds (distance) P-C4' energy: -126.238 flat angles C4'-P-C4' energy: -147.921 flat angles P-C4'-P energy: -101.618 tors. eta vs tors. theta energy: -159.762 Dist. restrs. and SS energy: -155.644 (S_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: 185 Temperature: 1.100000 Total energy: -1905.953052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.953052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.095394 (E_RNA) where: Base-Base interactions energy: -1118.379 where: short stacking energy: -491.316 Base-Backbone interact. energy: 1.235 local terms energy: -603.951615 where: bonds (distance) C4'-P energy: -127.523 bonds (distance) P-C4' energy: -133.798 flat angles C4'-P-C4' energy: -135.202 flat angles P-C4'-P energy: -85.207 tors. eta vs tors. theta energy: -122.222 Dist. restrs. and SS energy: -184.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1652.085414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.085414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.955954 (E_RNA) where: Base-Base interactions energy: -921.519 where: short stacking energy: -412.540 Base-Backbone interact. energy: -2.804 local terms energy: -547.633086 where: bonds (distance) C4'-P energy: -127.920 bonds (distance) P-C4' energy: -117.445 flat angles C4'-P-C4' energy: -147.285 flat angles P-C4'-P energy: -71.310 tors. eta vs tors. theta energy: -83.674 Dist. restrs. and SS energy: -180.129 (S_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: 185 Temperature: 1.200000 Total energy: -1591.955007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.955007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.646982 (E_RNA) where: Base-Base interactions energy: -842.071 where: short stacking energy: -396.355 Base-Backbone interact. energy: -1.297 local terms energy: -557.278639 where: bonds (distance) C4'-P energy: -124.475 bonds (distance) P-C4' energy: -123.205 flat angles C4'-P-C4' energy: -136.753 flat angles P-C4'-P energy: -90.372 tors. eta vs tors. theta energy: -82.473 Dist. restrs. and SS energy: -191.308 (S_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: 185 Temperature: 1.250000 Total energy: -1368.515705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.515705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.886463 (E_RNA) where: Base-Base interactions energy: -701.745 where: short stacking energy: -328.846 Base-Backbone interact. energy: 6.243 local terms energy: -494.384657 where: bonds (distance) C4'-P energy: -121.826 bonds (distance) P-C4' energy: -121.200 flat angles C4'-P-C4' energy: -119.983 flat angles P-C4'-P energy: -81.196 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: -178.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1231.556053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.556053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.302449 (E_RNA) where: Base-Base interactions energy: -630.185 where: short stacking energy: -291.674 Base-Backbone interact. energy: 6.725 local terms energy: -439.842638 where: bonds (distance) C4'-P energy: -106.261 bonds (distance) P-C4' energy: -123.492 flat angles C4'-P-C4' energy: -114.186 flat angles P-C4'-P energy: -72.041 tors. eta vs tors. theta energy: -23.863 Dist. restrs. and SS energy: -168.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1161.447551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.447551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.557734 (E_RNA) where: Base-Base interactions energy: -566.753 where: short stacking energy: -258.580 Base-Backbone interact. energy: 3.981 local terms energy: -406.785683 where: bonds (distance) C4'-P energy: -107.070 bonds (distance) P-C4' energy: -120.001 flat angles C4'-P-C4' energy: -97.345 flat angles P-C4'-P energy: -75.495 tors. eta vs tors. theta energy: -6.874 Dist. restrs. and SS energy: -191.890 (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: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -2519.378970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.378970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.374619 (E_RNA) where: Base-Base interactions energy: -1521.217 where: short stacking energy: -742.782 Base-Backbone interact. energy: -1.140 local terms energy: -826.017593 where: bonds (distance) C4'-P energy: -153.872 bonds (distance) P-C4' energy: -147.812 flat angles C4'-P-C4' energy: -174.608 flat angles P-C4'-P energy: -114.513 tors. eta vs tors. theta energy: -235.213 Dist. restrs. and SS energy: -171.004 (S_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: 186 Temperature: 0.950000 Total energy: -2356.070359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.070359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.149280 (E_RNA) where: Base-Base interactions energy: -1410.913 where: short stacking energy: -657.616 Base-Backbone interact. energy: -3.540 local terms energy: -770.695545 where: bonds (distance) C4'-P energy: -135.489 bonds (distance) P-C4' energy: -157.485 flat angles C4'-P-C4' energy: -162.228 flat angles P-C4'-P energy: -109.155 tors. eta vs tors. theta energy: -206.339 Dist. restrs. and SS energy: -170.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -2222.413354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.413354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.593545 (E_RNA) where: Base-Base interactions energy: -1327.561 where: short stacking energy: -613.779 Base-Backbone interact. energy: -1.390 local terms energy: -704.642517 where: bonds (distance) C4'-P energy: -125.202 bonds (distance) P-C4' energy: -146.621 flat angles C4'-P-C4' energy: -148.450 flat angles P-C4'-P energy: -97.162 tors. eta vs tors. theta energy: -187.207 Dist. restrs. and SS energy: -188.820 (S_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: 186 Temperature: 1.050000 Total energy: -1998.292589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.292589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.264293 (E_RNA) where: Base-Base interactions energy: -1200.179 where: short stacking energy: -530.366 Base-Backbone interact. energy: -2.257 local terms energy: -626.828586 where: bonds (distance) C4'-P energy: -121.450 bonds (distance) P-C4' energy: -125.581 flat angles C4'-P-C4' energy: -139.559 flat angles P-C4'-P energy: -100.424 tors. eta vs tors. theta energy: -139.814 Dist. restrs. and SS energy: -169.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1908.693539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.693539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.213616 (E_RNA) where: Base-Base interactions energy: -1101.677 where: short stacking energy: -519.924 Base-Backbone interact. energy: -3.250 local terms energy: -618.286303 where: bonds (distance) C4'-P energy: -111.730 bonds (distance) P-C4' energy: -127.754 flat angles C4'-P-C4' energy: -149.371 flat angles P-C4'-P energy: -94.535 tors. eta vs tors. theta energy: -134.897 Dist. restrs. and SS energy: -185.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1722.765143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.765143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.161168 (E_RNA) where: Base-Base interactions energy: -968.640 where: short stacking energy: -441.294 Base-Backbone interact. energy: -3.188 local terms energy: -576.333495 where: bonds (distance) C4'-P energy: -135.090 bonds (distance) P-C4' energy: -120.537 flat angles C4'-P-C4' energy: -126.859 flat angles P-C4'-P energy: -88.295 tors. eta vs tors. theta energy: -105.552 Dist. restrs. and SS energy: -174.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1609.469770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.469770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.519667 (E_RNA) where: Base-Base interactions energy: -895.979 where: short stacking energy: -404.074 Base-Backbone interact. energy: -1.384 local terms energy: -538.156086 where: bonds (distance) C4'-P energy: -123.911 bonds (distance) P-C4' energy: -125.145 flat angles C4'-P-C4' energy: -122.088 flat angles P-C4'-P energy: -80.605 tors. eta vs tors. theta energy: -86.406 Dist. restrs. and SS energy: -173.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1360.086260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.086260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.063468 (E_RNA) where: Base-Base interactions energy: -719.516 where: short stacking energy: -321.431 Base-Backbone interact. energy: -4.223 local terms energy: -451.324017 where: bonds (distance) C4'-P energy: -116.893 bonds (distance) P-C4' energy: -100.384 flat angles C4'-P-C4' energy: -115.854 flat angles P-C4'-P energy: -70.771 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: -185.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1199.515003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.515003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.981726 (E_RNA) where: Base-Base interactions energy: -597.256 where: short stacking energy: -272.643 Base-Backbone interact. energy: 5.543 local terms energy: -423.268251 where: bonds (distance) C4'-P energy: -98.169 bonds (distance) P-C4' energy: -131.001 flat angles C4'-P-C4' energy: -104.134 flat angles P-C4'-P energy: -66.872 tors. eta vs tors. theta energy: -23.092 Dist. restrs. and SS energy: -184.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1146.589292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.589292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.510045 (E_RNA) where: Base-Base interactions energy: -587.015 where: short stacking energy: -274.725 Base-Backbone interact. energy: -1.174 local terms energy: -390.321282 where: bonds (distance) C4'-P energy: -82.669 bonds (distance) P-C4' energy: -104.397 flat angles C4'-P-C4' energy: -108.831 flat angles P-C4'-P energy: -84.725 tors. eta vs tors. theta energy: -9.700 Dist. restrs. and SS energy: -168.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -2518.981943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.981943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.322821 (E_RNA) where: Base-Base interactions energy: -1543.462 where: short stacking energy: -752.075 Base-Backbone interact. energy: -0.446 local terms energy: -806.414882 where: bonds (distance) C4'-P energy: -138.212 bonds (distance) P-C4' energy: -155.738 flat angles C4'-P-C4' energy: -167.356 flat angles P-C4'-P energy: -104.005 tors. eta vs tors. theta energy: -241.103 Dist. restrs. and SS energy: -168.659 (S_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: 187 Temperature: 0.950000 Total energy: -2350.825444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.825444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.407809 (E_RNA) where: Base-Base interactions energy: -1424.907 where: short stacking energy: -669.094 Base-Backbone interact. energy: 0.096 local terms energy: -748.597308 where: bonds (distance) C4'-P energy: -148.588 bonds (distance) P-C4' energy: -139.765 flat angles C4'-P-C4' energy: -161.384 flat angles P-C4'-P energy: -95.661 tors. eta vs tors. theta energy: -203.200 Dist. restrs. and SS energy: -177.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -2208.233642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.233642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.209623 (E_RNA) where: Base-Base interactions energy: -1310.462 where: short stacking energy: -627.421 Base-Backbone interact. energy: -3.529 local terms energy: -710.218234 where: bonds (distance) C4'-P energy: -136.413 bonds (distance) P-C4' energy: -136.435 flat angles C4'-P-C4' energy: -150.405 flat angles P-C4'-P energy: -100.966 tors. eta vs tors. theta energy: -185.999 Dist. restrs. and SS energy: -184.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -2010.244628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.244628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.617481 (E_RNA) where: Base-Base interactions energy: -1215.451 where: short stacking energy: -542.403 Base-Backbone interact. energy: -3.492 local terms energy: -628.674423 where: bonds (distance) C4'-P energy: -126.112 bonds (distance) P-C4' energy: -143.560 flat angles C4'-P-C4' energy: -133.432 flat angles P-C4'-P energy: -83.100 tors. eta vs tors. theta energy: -142.470 Dist. restrs. and SS energy: -162.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1930.659763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.659763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.112994 (E_RNA) where: Base-Base interactions energy: -1116.047 where: short stacking energy: -519.566 Base-Backbone interact. energy: -0.236 local terms energy: -636.829421 where: bonds (distance) C4'-P energy: -127.831 bonds (distance) P-C4' energy: -120.119 flat angles C4'-P-C4' energy: -152.011 flat angles P-C4'-P energy: -97.231 tors. eta vs tors. theta energy: -139.637 Dist. restrs. and SS energy: -177.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1648.786006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.786006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.005654 (E_RNA) where: Base-Base interactions energy: -914.545 where: short stacking energy: -443.360 Base-Backbone interact. energy: -2.783 local terms energy: -551.677532 where: bonds (distance) C4'-P energy: -123.033 bonds (distance) P-C4' energy: -119.519 flat angles C4'-P-C4' energy: -129.243 flat angles P-C4'-P energy: -78.611 tors. eta vs tors. theta energy: -101.271 Dist. restrs. and SS energy: -179.780 (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: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1690.962952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.962952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.766850 (E_RNA) where: Base-Base interactions energy: -957.576 where: short stacking energy: -414.499 Base-Backbone interact. energy: 0.467 local terms energy: -561.657905 where: bonds (distance) C4'-P energy: -146.978 bonds (distance) P-C4' energy: -127.691 flat angles C4'-P-C4' energy: -116.404 flat angles P-C4'-P energy: -75.075 tors. eta vs tors. theta energy: -95.510 Dist. restrs. and SS energy: -172.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1345.778711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.778711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.862390 (E_RNA) where: Base-Base interactions energy: -685.928 where: short stacking energy: -344.500 Base-Backbone interact. energy: -2.192 local terms energy: -483.742448 where: bonds (distance) C4'-P energy: -124.099 bonds (distance) P-C4' energy: -120.994 flat angles C4'-P-C4' energy: -128.583 flat angles P-C4'-P energy: -57.368 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: -173.916 (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: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1190.181740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.181740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.498657 (E_RNA) where: Base-Base interactions energy: -572.300 where: short stacking energy: -251.135 Base-Backbone interact. energy: 5.593 local terms energy: -452.791284 where: bonds (distance) C4'-P energy: -126.523 bonds (distance) P-C4' energy: -123.324 flat angles C4'-P-C4' energy: -116.326 flat angles P-C4'-P energy: -67.994 tors. eta vs tors. theta energy: -18.624 Dist. restrs. and SS energy: -170.683 (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: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1206.811645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.811645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.719356 (E_RNA) where: Base-Base interactions energy: -602.520 where: short stacking energy: -271.122 Base-Backbone interact. energy: -1.609 local terms energy: -421.590315 where: bonds (distance) C4'-P energy: -122.024 bonds (distance) P-C4' energy: -116.857 flat angles C4'-P-C4' energy: -86.648 flat angles P-C4'-P energy: -78.809 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: -181.092 (S_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: 188 Temperature: 0.900000 Total energy: -2496.602962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.602962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.817900 (E_RNA) where: Base-Base interactions energy: -1527.975 where: short stacking energy: -751.316 Base-Backbone interact. energy: -1.719 local terms energy: -804.124041 where: bonds (distance) C4'-P energy: -142.820 bonds (distance) P-C4' energy: -142.231 flat angles C4'-P-C4' energy: -167.521 flat angles P-C4'-P energy: -111.416 tors. eta vs tors. theta energy: -240.136 Dist. restrs. and SS energy: -162.785 (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: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -2325.973558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.973558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.243314 (E_RNA) where: Base-Base interactions energy: -1445.493 where: short stacking energy: -680.539 Base-Backbone interact. energy: 3.147 local terms energy: -706.897306 where: bonds (distance) C4'-P energy: -122.770 bonds (distance) P-C4' energy: -130.813 flat angles C4'-P-C4' energy: -158.421 flat angles P-C4'-P energy: -100.413 tors. eta vs tors. theta energy: -194.480 Dist. restrs. and SS energy: -176.730 (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: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -2201.617495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.617495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.949381 (E_RNA) where: Base-Base interactions energy: -1274.612 where: short stacking energy: -613.158 Base-Backbone interact. energy: 1.063 local terms energy: -728.400177 where: bonds (distance) C4'-P energy: -139.174 bonds (distance) P-C4' energy: -141.368 flat angles C4'-P-C4' energy: -153.712 flat angles P-C4'-P energy: -108.103 tors. eta vs tors. theta energy: -186.043 Dist. restrs. and SS energy: -199.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -2036.043724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.043724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.924637 (E_RNA) where: Base-Base interactions energy: -1219.010 where: short stacking energy: -571.236 Base-Backbone interact. energy: -4.186 local terms energy: -651.729417 where: bonds (distance) C4'-P energy: -111.829 bonds (distance) P-C4' energy: -142.622 flat angles C4'-P-C4' energy: -149.618 flat angles P-C4'-P energy: -98.146 tors. eta vs tors. theta energy: -149.514 Dist. restrs. and SS energy: -161.119 (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: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1954.542225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.542225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.224670 (E_RNA) where: Base-Base interactions energy: -1148.945 where: short stacking energy: -519.810 Base-Backbone interact. energy: -1.573 local terms energy: -618.706550 where: bonds (distance) C4'-P energy: -115.265 bonds (distance) P-C4' energy: -146.472 flat angles C4'-P-C4' energy: -135.928 flat angles P-C4'-P energy: -81.506 tors. eta vs tors. theta energy: -139.536 Dist. restrs. and SS energy: -185.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1680.147073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.147073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.357622 (E_RNA) where: Base-Base interactions energy: -929.407 where: short stacking energy: -438.883 Base-Backbone interact. energy: -1.143 local terms energy: -573.807472 where: bonds (distance) C4'-P energy: -124.449 bonds (distance) P-C4' energy: -127.116 flat angles C4'-P-C4' energy: -144.359 flat angles P-C4'-P energy: -79.972 tors. eta vs tors. theta energy: -97.911 Dist. restrs. and SS energy: -175.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1641.799965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.799965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.178907 (E_RNA) where: Base-Base interactions energy: -899.873 where: short stacking energy: -407.667 Base-Backbone interact. energy: -1.807 local terms energy: -557.499249 where: bonds (distance) C4'-P energy: -128.454 bonds (distance) P-C4' energy: -119.691 flat angles C4'-P-C4' energy: -133.426 flat angles P-C4'-P energy: -80.798 tors. eta vs tors. theta energy: -95.130 Dist. restrs. and SS energy: -182.621 (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: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1437.762139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.762139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.510581 (E_RNA) where: Base-Base interactions energy: -735.218 where: short stacking energy: -357.785 Base-Backbone interact. energy: 0.972 local terms energy: -518.264249 where: bonds (distance) C4'-P energy: -109.127 bonds (distance) P-C4' energy: -123.223 flat angles C4'-P-C4' energy: -127.168 flat angles P-C4'-P energy: -91.324 tors. eta vs tors. theta energy: -67.422 Dist. restrs. and SS energy: -185.252 (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: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1192.122713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.122713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.491583 (E_RNA) where: Base-Base interactions energy: -573.503 where: short stacking energy: -255.567 Base-Backbone interact. energy: 5.299 local terms energy: -444.287251 where: bonds (distance) C4'-P energy: -114.944 bonds (distance) P-C4' energy: -116.516 flat angles C4'-P-C4' energy: -136.670 flat angles P-C4'-P energy: -75.886 tors. eta vs tors. theta energy: -0.272 Dist. restrs. and SS energy: -179.631 (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: 188 Temperature: 1.350000 Total energy: -1123.434270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.434270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.566727 (E_RNA) where: Base-Base interactions energy: -546.944 where: short stacking energy: -243.307 Base-Backbone interact. energy: 0.283 local terms energy: -405.906039 where: bonds (distance) C4'-P energy: -95.409 bonds (distance) P-C4' energy: -109.572 flat angles C4'-P-C4' energy: -102.356 flat angles P-C4'-P energy: -67.305 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: -170.868 (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: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -2535.512227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.512227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.293691 (E_RNA) where: Base-Base interactions energy: -1541.160 where: short stacking energy: -763.193 Base-Backbone interact. energy: -0.528 local terms energy: -821.605665 where: bonds (distance) C4'-P energy: -147.729 bonds (distance) P-C4' energy: -149.229 flat angles C4'-P-C4' energy: -164.971 flat angles P-C4'-P energy: -122.104 tors. eta vs tors. theta energy: -237.572 Dist. restrs. and SS energy: -172.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -2333.031861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.031861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.848935 (E_RNA) where: Base-Base interactions energy: -1423.014 where: short stacking energy: -688.107 Base-Backbone interact. energy: -1.290 local terms energy: -739.544889 where: bonds (distance) C4'-P energy: -137.699 bonds (distance) P-C4' energy: -136.930 flat angles C4'-P-C4' energy: -156.615 flat angles P-C4'-P energy: -103.829 tors. eta vs tors. theta energy: -204.473 Dist. restrs. and SS energy: -169.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -2183.979279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.979279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.286216 (E_RNA) where: Base-Base interactions energy: -1304.234 where: short stacking energy: -633.414 Base-Backbone interact. energy: -0.461 local terms energy: -687.591316 where: bonds (distance) C4'-P energy: -117.311 bonds (distance) P-C4' energy: -135.490 flat angles C4'-P-C4' energy: -159.995 flat angles P-C4'-P energy: -95.967 tors. eta vs tors. theta energy: -178.829 Dist. restrs. and SS energy: -191.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -2036.852935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.852935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.386825 (E_RNA) where: Base-Base interactions energy: -1232.965 where: short stacking energy: -568.080 Base-Backbone interact. energy: -1.559 local terms energy: -640.862993 where: bonds (distance) C4'-P energy: -134.443 bonds (distance) P-C4' energy: -131.533 flat angles C4'-P-C4' energy: -135.010 flat angles P-C4'-P energy: -92.115 tors. eta vs tors. theta energy: -147.761 Dist. restrs. and SS energy: -161.466 (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: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1925.831122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.831122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.977623 (E_RNA) where: Base-Base interactions energy: -1150.826 where: short stacking energy: -522.139 Base-Backbone interact. energy: 6.778 local terms energy: -595.930097 where: bonds (distance) C4'-P energy: -114.699 bonds (distance) P-C4' energy: -135.860 flat angles C4'-P-C4' energy: -124.893 flat angles P-C4'-P energy: -83.631 tors. eta vs tors. theta energy: -136.847 Dist. restrs. and SS energy: -185.853 (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: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1734.667898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.667898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.667981 (E_RNA) where: Base-Base interactions energy: -959.207 where: short stacking energy: -450.018 Base-Backbone interact. energy: -0.007 local terms energy: -598.453626 where: bonds (distance) C4'-P energy: -130.189 bonds (distance) P-C4' energy: -127.388 flat angles C4'-P-C4' energy: -126.010 flat angles P-C4'-P energy: -94.486 tors. eta vs tors. theta energy: -120.380 Dist. restrs. and SS energy: -177.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1614.312136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.312136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.484802 (E_RNA) where: Base-Base interactions energy: -908.937 where: short stacking energy: -413.815 Base-Backbone interact. energy: -2.845 local terms energy: -523.702225 where: bonds (distance) C4'-P energy: -109.823 bonds (distance) P-C4' energy: -121.715 flat angles C4'-P-C4' energy: -134.710 flat angles P-C4'-P energy: -71.313 tors. eta vs tors. theta energy: -86.141 Dist. restrs. and SS energy: -178.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1460.919303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.919303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.817699 (E_RNA) where: Base-Base interactions energy: -759.361 where: short stacking energy: -353.475 Base-Backbone interact. energy: -1.618 local terms energy: -524.839195 where: bonds (distance) C4'-P energy: -141.278 bonds (distance) P-C4' energy: -116.517 flat angles C4'-P-C4' energy: -122.511 flat angles P-C4'-P energy: -77.638 tors. eta vs tors. theta energy: -66.896 Dist. restrs. and SS energy: -175.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1229.294746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.294746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.887298 (E_RNA) where: Base-Base interactions energy: -601.451 where: short stacking energy: -264.162 Base-Backbone interact. energy: 1.108 local terms energy: -447.544517 where: bonds (distance) C4'-P energy: -114.492 bonds (distance) P-C4' energy: -143.621 flat angles C4'-P-C4' energy: -100.379 flat angles P-C4'-P energy: -75.946 tors. eta vs tors. theta energy: -13.107 Dist. restrs. and SS energy: -181.407 (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: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1149.943348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.943348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.405101 (E_RNA) where: Base-Base interactions energy: -598.326 where: short stacking energy: -261.363 Base-Backbone interact. energy: -2.237 local terms energy: -362.842838 where: bonds (distance) C4'-P energy: -117.941 bonds (distance) P-C4' energy: -83.269 flat angles C4'-P-C4' energy: -97.129 flat angles P-C4'-P energy: -58.523 tors. eta vs tors. theta energy: -5.980 Dist. restrs. and SS energy: -186.538 (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: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -2527.447068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.447068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.935622 (E_RNA) where: Base-Base interactions energy: -1536.352 where: short stacking energy: -765.250 Base-Backbone interact. energy: -1.860 local terms energy: -820.723159 where: bonds (distance) C4'-P energy: -155.517 bonds (distance) P-C4' energy: -134.124 flat angles C4'-P-C4' energy: -171.854 flat angles P-C4'-P energy: -117.726 tors. eta vs tors. theta energy: -241.503 Dist. restrs. and SS energy: -168.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -2375.811682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.811682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.290115 (E_RNA) where: Base-Base interactions energy: -1436.509 where: short stacking energy: -681.906 Base-Backbone interact. energy: -0.881 local terms energy: -758.900185 where: bonds (distance) C4'-P energy: -140.309 bonds (distance) P-C4' energy: -144.019 flat angles C4'-P-C4' energy: -159.331 flat angles P-C4'-P energy: -112.248 tors. eta vs tors. theta energy: -202.993 Dist. restrs. and SS energy: -179.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -2179.406605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.406605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.573526 (E_RNA) where: Base-Base interactions energy: -1307.673 where: short stacking energy: -621.340 Base-Backbone interact. energy: -3.498 local terms energy: -683.401696 where: bonds (distance) C4'-P energy: -127.786 bonds (distance) P-C4' energy: -124.663 flat angles C4'-P-C4' energy: -156.266 flat angles P-C4'-P energy: -103.447 tors. eta vs tors. theta energy: -171.239 Dist. restrs. and SS energy: -184.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1998.836871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.836871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.489809 (E_RNA) where: Base-Base interactions energy: -1175.429 where: short stacking energy: -533.347 Base-Backbone interact. energy: -0.663 local terms energy: -648.397448 where: bonds (distance) C4'-P energy: -136.947 bonds (distance) P-C4' energy: -133.593 flat angles C4'-P-C4' energy: -144.390 flat angles P-C4'-P energy: -91.269 tors. eta vs tors. theta energy: -142.198 Dist. restrs. and SS energy: -174.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -2003.743374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.743374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.244308 (E_RNA) where: Base-Base interactions energy: -1163.453 where: short stacking energy: -540.189 Base-Backbone interact. energy: -0.783 local terms energy: -655.008514 where: bonds (distance) C4'-P energy: -125.484 bonds (distance) P-C4' energy: -122.968 flat angles C4'-P-C4' energy: -144.870 flat angles P-C4'-P energy: -99.856 tors. eta vs tors. theta energy: -161.831 Dist. restrs. and SS energy: -184.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1719.287796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.287796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.122669 (E_RNA) where: Base-Base interactions energy: -972.208 where: short stacking energy: -429.252 Base-Backbone interact. energy: -4.255 local terms energy: -565.660286 where: bonds (distance) C4'-P energy: -106.613 bonds (distance) P-C4' energy: -134.026 flat angles C4'-P-C4' energy: -118.772 flat angles P-C4'-P energy: -107.133 tors. eta vs tors. theta energy: -99.117 Dist. restrs. and SS energy: -177.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1667.165914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.165914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.101387 (E_RNA) where: Base-Base interactions energy: -903.580 where: short stacking energy: -419.675 Base-Backbone interact. energy: -1.008 local terms energy: -582.512739 where: bonds (distance) C4'-P energy: -131.772 bonds (distance) P-C4' energy: -135.545 flat angles C4'-P-C4' energy: -139.160 flat angles P-C4'-P energy: -81.493 tors. eta vs tors. theta energy: -94.543 Dist. restrs. and SS energy: -180.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1499.727774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.727774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.527941 (E_RNA) where: Base-Base interactions energy: -827.656 where: short stacking energy: -397.814 Base-Backbone interact. energy: -2.226 local terms energy: -483.645262 where: bonds (distance) C4'-P energy: -84.785 bonds (distance) P-C4' energy: -91.632 flat angles C4'-P-C4' energy: -146.826 flat angles P-C4'-P energy: -83.379 tors. eta vs tors. theta energy: -77.023 Dist. restrs. and SS energy: -186.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1254.421297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.421297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.863777 (E_RNA) where: Base-Base interactions energy: -635.671 where: short stacking energy: -301.890 Base-Backbone interact. energy: -1.443 local terms energy: -431.749755 where: bonds (distance) C4'-P energy: -112.609 bonds (distance) P-C4' energy: -118.170 flat angles C4'-P-C4' energy: -118.522 flat angles P-C4'-P energy: -64.928 tors. eta vs tors. theta energy: -17.522 Dist. restrs. and SS energy: -185.558 (S_DIST_RNA) chem. 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: -1183.180540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.180540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.923047 (E_RNA) where: Base-Base interactions energy: -583.837 where: short stacking energy: -268.040 Base-Backbone interact. energy: -2.890 local terms energy: -421.196020 where: bonds (distance) C4'-P energy: -112.910 bonds (distance) P-C4' energy: -116.364 flat angles C4'-P-C4' energy: -90.402 flat angles P-C4'-P energy: -80.848 tors. eta vs tors. theta energy: -20.671 Dist. restrs. and SS energy: -175.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -2534.679097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.679097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.010409 (E_RNA) where: Base-Base interactions energy: -1557.210 where: short stacking energy: -764.284 Base-Backbone interact. energy: 0.948 local terms energy: -808.748268 where: bonds (distance) C4'-P energy: -136.133 bonds (distance) P-C4' energy: -148.313 flat angles C4'-P-C4' energy: -158.418 flat angles P-C4'-P energy: -118.005 tors. eta vs tors. theta energy: -247.880 Dist. restrs. and SS energy: -169.669 (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: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -2403.044781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.044781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.363416 (E_RNA) where: Base-Base interactions energy: -1468.574 where: short stacking energy: -700.754 Base-Backbone interact. energy: -3.025 local terms energy: -758.763955 where: bonds (distance) C4'-P energy: -138.029 bonds (distance) P-C4' energy: -127.839 flat angles C4'-P-C4' energy: -166.828 flat angles P-C4'-P energy: -119.777 tors. eta vs tors. theta energy: -206.292 Dist. restrs. and SS energy: -172.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -2153.541408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.541408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.020065 (E_RNA) where: Base-Base interactions energy: -1286.716 where: short stacking energy: -605.871 Base-Backbone interact. energy: -1.623 local terms energy: -679.681194 where: bonds (distance) C4'-P energy: -134.281 bonds (distance) P-C4' energy: -129.454 flat angles C4'-P-C4' energy: -140.607 flat angles P-C4'-P energy: -99.594 tors. eta vs tors. theta energy: -175.746 Dist. restrs. and SS energy: -185.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -2020.868802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.868802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.141547 (E_RNA) where: Base-Base interactions energy: -1204.286 where: short stacking energy: -534.102 Base-Backbone interact. energy: -5.282 local terms energy: -647.573328 where: bonds (distance) C4'-P energy: -130.001 bonds (distance) P-C4' energy: -121.333 flat angles C4'-P-C4' energy: -145.886 flat angles P-C4'-P energy: -93.899 tors. eta vs tors. theta energy: -156.455 Dist. restrs. and SS energy: -163.727 (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: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -2020.238107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.238107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.603617 (E_RNA) where: Base-Base interactions energy: -1179.028 where: short stacking energy: -538.730 Base-Backbone interact. energy: -3.376 local terms energy: -656.200119 where: bonds (distance) C4'-P energy: -125.989 bonds (distance) P-C4' energy: -117.779 flat angles C4'-P-C4' energy: -162.351 flat angles P-C4'-P energy: -95.759 tors. eta vs tors. theta energy: -154.322 Dist. restrs. and SS energy: -181.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1753.896988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.896988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.074881 (E_RNA) where: Base-Base interactions energy: -949.100 where: short stacking energy: -433.164 Base-Backbone interact. energy: -3.430 local terms energy: -622.544943 where: bonds (distance) C4'-P energy: -126.040 bonds (distance) P-C4' energy: -147.506 flat angles C4'-P-C4' energy: -151.472 flat angles P-C4'-P energy: -86.563 tors. eta vs tors. theta energy: -110.964 Dist. restrs. and SS energy: -178.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1563.305288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.305288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.147663 (E_RNA) where: Base-Base interactions energy: -820.551 where: short stacking energy: -401.022 Base-Backbone interact. energy: -0.599 local terms energy: -558.997506 where: bonds (distance) C4'-P energy: -120.219 bonds (distance) P-C4' energy: -115.945 flat angles C4'-P-C4' energy: -131.126 flat angles P-C4'-P energy: -87.514 tors. eta vs tors. theta energy: -104.194 Dist. restrs. and SS energy: -183.158 (S_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: 191 Temperature: 1.250000 Total energy: -1508.004488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.004488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.856163 (E_RNA) where: Base-Base interactions energy: -806.868 where: short stacking energy: -378.634 Base-Backbone interact. energy: -1.425 local terms energy: -530.563456 where: bonds (distance) C4'-P energy: -106.146 bonds (distance) P-C4' energy: -122.461 flat angles C4'-P-C4' energy: -129.923 flat angles P-C4'-P energy: -86.684 tors. eta vs tors. theta energy: -85.350 Dist. restrs. and SS energy: -169.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1211.642173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.642173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.147318 (E_RNA) where: Base-Base interactions energy: -614.842 where: short stacking energy: -265.233 Base-Backbone interact. energy: -4.273 local terms energy: -415.032161 where: bonds (distance) C4'-P energy: -132.430 bonds (distance) P-C4' energy: -119.763 flat angles C4'-P-C4' energy: -100.042 flat angles P-C4'-P energy: -49.320 tors. eta vs tors. theta energy: -13.477 Dist. restrs. and SS energy: -177.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1137.459087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.459087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.602863 (E_RNA) where: Base-Base interactions energy: -551.519 where: short stacking energy: -249.578 Base-Backbone interact. energy: 6.090 local terms energy: -407.173249 where: bonds (distance) C4'-P energy: -124.384 bonds (distance) P-C4' energy: -113.823 flat angles C4'-P-C4' energy: -95.445 flat angles P-C4'-P energy: -70.708 tors. eta vs tors. theta energy: -2.814 Dist. restrs. and SS energy: -184.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -2535.106899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.106899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.466465 (E_RNA) where: Base-Base interactions energy: -1543.032 where: short stacking energy: -734.979 Base-Backbone interact. energy: -1.706 local terms energy: -814.728830 where: bonds (distance) C4'-P energy: -158.657 bonds (distance) P-C4' energy: -129.640 flat angles C4'-P-C4' energy: -177.226 flat angles P-C4'-P energy: -118.671 tors. eta vs tors. theta energy: -230.535 Dist. restrs. and SS energy: -175.640 (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: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -2372.589430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.589430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.262171 (E_RNA) where: Base-Base interactions energy: -1471.241 where: short stacking energy: -668.429 Base-Backbone interact. energy: -2.266 local terms energy: -718.755296 where: bonds (distance) C4'-P energy: -126.875 bonds (distance) P-C4' energy: -135.448 flat angles C4'-P-C4' energy: -161.136 flat angles P-C4'-P energy: -108.439 tors. eta vs tors. theta energy: -186.857 Dist. restrs. and SS energy: -180.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -2196.478929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.478929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.676001 (E_RNA) where: Base-Base interactions energy: -1312.440 where: short stacking energy: -589.225 Base-Backbone interact. energy: -1.340 local terms energy: -697.896345 where: bonds (distance) C4'-P energy: -135.350 bonds (distance) P-C4' energy: -134.740 flat angles C4'-P-C4' energy: -153.559 flat angles P-C4'-P energy: -106.173 tors. eta vs tors. theta energy: -168.074 Dist. restrs. and SS energy: -184.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -2014.157625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.157625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.342268 (E_RNA) where: Base-Base interactions energy: -1189.853 where: short stacking energy: -559.683 Base-Backbone interact. energy: -1.716 local terms energy: -655.772608 where: bonds (distance) C4'-P energy: -140.628 bonds (distance) P-C4' energy: -134.543 flat angles C4'-P-C4' energy: -138.026 flat angles P-C4'-P energy: -98.153 tors. eta vs tors. theta energy: -144.422 Dist. restrs. and SS energy: -166.815 (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: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1993.287760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.287760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.920633 (E_RNA) where: Base-Base interactions energy: -1160.164 where: short stacking energy: -552.245 Base-Backbone interact. energy: -1.525 local terms energy: -645.231476 where: bonds (distance) C4'-P energy: -124.324 bonds (distance) P-C4' energy: -128.322 flat angles C4'-P-C4' energy: -141.403 flat angles P-C4'-P energy: -107.553 tors. eta vs tors. theta energy: -143.630 Dist. restrs. and SS energy: -186.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1765.276838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.276838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.465181 (E_RNA) where: Base-Base interactions energy: -972.682 where: short stacking energy: -462.434 Base-Backbone interact. energy: 1.164 local terms energy: -609.947359 where: bonds (distance) C4'-P energy: -133.467 bonds (distance) P-C4' energy: -136.953 flat angles C4'-P-C4' energy: -147.214 flat angles P-C4'-P energy: -81.447 tors. eta vs tors. theta energy: -110.866 Dist. restrs. and SS energy: -183.812 (S_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: -1532.159008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.159008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.709311 (E_RNA) where: Base-Base interactions energy: -864.046 where: short stacking energy: -413.547 Base-Backbone interact. energy: -2.541 local terms energy: -483.121985 where: bonds (distance) C4'-P energy: -118.272 bonds (distance) P-C4' energy: -136.897 flat angles C4'-P-C4' energy: -98.160 flat angles P-C4'-P energy: -59.036 tors. eta vs tors. theta energy: -70.757 Dist. restrs. and SS energy: -182.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1429.692624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.692624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.846498 (E_RNA) where: Base-Base interactions energy: -748.491 where: short stacking energy: -336.237 Base-Backbone interact. energy: 0.160 local terms energy: -501.515324 where: bonds (distance) C4'-P energy: -124.473 bonds (distance) P-C4' energy: -133.717 flat angles C4'-P-C4' energy: -98.178 flat angles P-C4'-P energy: -81.974 tors. eta vs tors. theta energy: -63.173 Dist. restrs. and SS energy: -179.846 (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: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1224.792356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.792356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.901351 (E_RNA) where: Base-Base interactions energy: -604.206 where: short stacking energy: -298.422 Base-Backbone interact. energy: 3.192 local terms energy: -446.887564 where: bonds (distance) C4'-P energy: -114.358 bonds (distance) P-C4' energy: -125.881 flat angles C4'-P-C4' energy: -112.505 flat angles P-C4'-P energy: -56.122 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: -176.891 (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: 192 Temperature: 1.350000 Total energy: -1177.484577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.484577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.053786 (E_RNA) where: Base-Base interactions energy: -586.839 where: short stacking energy: -256.158 Base-Backbone interact. energy: 3.038 local terms energy: -420.253481 where: bonds (distance) C4'-P energy: -108.585 bonds (distance) P-C4' energy: -118.972 flat angles C4'-P-C4' energy: -95.720 flat angles P-C4'-P energy: -69.228 tors. eta vs tors. theta energy: -27.748 Dist. restrs. and SS energy: -173.431 (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: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -2494.817374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.817374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.690179 (E_RNA) where: Base-Base interactions energy: -1523.000 where: short stacking energy: -734.367 Base-Backbone interact. energy: -3.144 local terms energy: -797.545550 where: bonds (distance) C4'-P energy: -131.275 bonds (distance) P-C4' energy: -146.777 flat angles C4'-P-C4' energy: -178.678 flat angles P-C4'-P energy: -116.983 tors. eta vs tors. theta energy: -223.832 Dist. restrs. and SS energy: -171.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -2345.676913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.676913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.645907 (E_RNA) where: Base-Base interactions energy: -1426.225 where: short stacking energy: -649.316 Base-Backbone interact. energy: -3.692 local terms energy: -742.728356 where: bonds (distance) C4'-P energy: -128.325 bonds (distance) P-C4' energy: -144.623 flat angles C4'-P-C4' energy: -162.082 flat angles P-C4'-P energy: -107.060 tors. eta vs tors. theta energy: -200.638 Dist. restrs. and SS energy: -173.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -2217.429523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.429523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.600413 (E_RNA) where: Base-Base interactions energy: -1303.716 where: short stacking energy: -617.161 Base-Backbone interact. energy: -3.313 local terms energy: -731.571159 where: bonds (distance) C4'-P energy: -139.391 bonds (distance) P-C4' energy: -139.137 flat angles C4'-P-C4' energy: -167.830 flat angles P-C4'-P energy: -99.777 tors. eta vs tors. theta energy: -185.438 Dist. restrs. and SS energy: -178.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -2113.248836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.248836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.027214 (E_RNA) where: Base-Base interactions energy: -1216.253 where: short stacking energy: -580.710 Base-Backbone interact. energy: -1.284 local terms energy: -711.490654 where: bonds (distance) C4'-P energy: -138.579 bonds (distance) P-C4' energy: -127.951 flat angles C4'-P-C4' energy: -150.469 flat angles P-C4'-P energy: -118.118 tors. eta vs tors. theta energy: -176.374 Dist. restrs. and SS energy: -184.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1973.437652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.437652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.521255 (E_RNA) where: Base-Base interactions energy: -1172.843 where: short stacking energy: -510.482 Base-Backbone interact. energy: -4.138 local terms energy: -632.540129 where: bonds (distance) C4'-P energy: -125.898 bonds (distance) P-C4' energy: -128.083 flat angles C4'-P-C4' energy: -150.095 flat angles P-C4'-P energy: -84.055 tors. eta vs tors. theta energy: -144.409 Dist. restrs. and SS energy: -163.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1728.599716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.599716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.258379 (E_RNA) where: Base-Base interactions energy: -978.492 where: short stacking energy: -456.781 Base-Backbone interact. energy: -0.985 local terms energy: -573.781780 where: bonds (distance) C4'-P energy: -132.154 bonds (distance) P-C4' energy: -113.739 flat angles C4'-P-C4' energy: -128.042 flat angles P-C4'-P energy: -88.530 tors. eta vs tors. theta energy: -111.316 Dist. restrs. and SS energy: -175.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1576.362762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.362762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.791610 (E_RNA) where: Base-Base interactions energy: -845.149 where: short stacking energy: -366.530 Base-Backbone interact. energy: 1.250 local terms energy: -552.892909 where: bonds (distance) C4'-P energy: -127.404 bonds (distance) P-C4' energy: -137.531 flat angles C4'-P-C4' energy: -125.267 flat angles P-C4'-P energy: -77.534 tors. eta vs tors. theta energy: -85.157 Dist. restrs. and SS energy: -179.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1459.736127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.736127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.407547 (E_RNA) where: Base-Base interactions energy: -753.368 where: short stacking energy: -347.238 Base-Backbone interact. energy: -4.443 local terms energy: -511.595652 where: bonds (distance) C4'-P energy: -116.745 bonds (distance) P-C4' energy: -126.775 flat angles C4'-P-C4' energy: -107.028 flat angles P-C4'-P energy: -97.651 tors. eta vs tors. theta energy: -63.397 Dist. restrs. and SS energy: -190.329 (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: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1255.921378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.921378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.393555 (E_RNA) where: Base-Base interactions energy: -642.470 where: short stacking energy: -294.319 Base-Backbone interact. energy: 3.402 local terms energy: -437.325749 where: bonds (distance) C4'-P energy: -100.024 bonds (distance) P-C4' energy: -117.871 flat angles C4'-P-C4' energy: -115.554 flat angles P-C4'-P energy: -71.306 tors. eta vs tors. theta energy: -32.572 Dist. restrs. and SS energy: -179.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1182.178820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.178820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.602414 (E_RNA) where: Base-Base interactions energy: -593.103 where: short stacking energy: -286.795 Base-Backbone interact. energy: 0.668 local terms energy: -413.167406 where: bonds (distance) C4'-P energy: -101.830 bonds (distance) P-C4' energy: -129.676 flat angles C4'-P-C4' energy: -82.900 flat angles P-C4'-P energy: -62.056 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: -176.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -2490.860629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.860629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.460319 (E_RNA) where: Base-Base interactions energy: -1503.848 where: short stacking energy: -695.091 Base-Backbone interact. energy: 0.576 local terms energy: -814.188584 where: bonds (distance) C4'-P energy: -167.918 bonds (distance) P-C4' energy: -139.994 flat angles C4'-P-C4' energy: -171.482 flat angles P-C4'-P energy: -108.064 tors. eta vs tors. theta energy: -226.730 Dist. restrs. and SS energy: -173.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -2309.235524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.235524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.393367 (E_RNA) where: Base-Base interactions energy: -1390.211 where: short stacking energy: -648.663 Base-Backbone interact. energy: -4.906 local terms energy: -745.276868 where: bonds (distance) C4'-P energy: -148.555 bonds (distance) P-C4' energy: -138.682 flat angles C4'-P-C4' energy: -160.561 flat angles P-C4'-P energy: -110.659 tors. eta vs tors. theta energy: -186.820 Dist. restrs. and SS energy: -168.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -2265.632716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.632716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.124110 (E_RNA) where: Base-Base interactions energy: -1372.338 where: short stacking energy: -644.884 Base-Backbone interact. energy: -1.778 local terms energy: -709.008142 where: bonds (distance) C4'-P energy: -130.755 bonds (distance) P-C4' energy: -144.880 flat angles C4'-P-C4' energy: -150.853 flat angles P-C4'-P energy: -95.471 tors. eta vs tors. theta energy: -187.051 Dist. restrs. and SS energy: -182.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -2116.019679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.019679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.915038 (E_RNA) where: Base-Base interactions energy: -1215.412 where: short stacking energy: -576.044 Base-Backbone interact. energy: -2.276 local terms energy: -718.226215 where: bonds (distance) C4'-P energy: -142.311 bonds (distance) P-C4' energy: -152.077 flat angles C4'-P-C4' energy: -163.088 flat angles P-C4'-P energy: -89.641 tors. eta vs tors. theta energy: -171.109 Dist. restrs. and SS energy: -180.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1935.337546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.337546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.413363 (E_RNA) where: Base-Base interactions energy: -1146.648 where: short stacking energy: -523.272 Base-Backbone interact. energy: -0.007 local terms energy: -625.758176 where: bonds (distance) C4'-P energy: -112.109 bonds (distance) P-C4' energy: -130.348 flat angles C4'-P-C4' energy: -148.719 flat angles P-C4'-P energy: -86.533 tors. eta vs tors. theta energy: -148.050 Dist. restrs. and SS energy: -162.924 (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: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1766.188813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.188813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.868171 (E_RNA) where: Base-Base interactions energy: -1009.401 where: short stacking energy: -459.614 Base-Backbone interact. energy: -2.612 local terms energy: -575.855092 where: bonds (distance) C4'-P energy: -118.650 bonds (distance) P-C4' energy: -130.036 flat angles C4'-P-C4' energy: -130.623 flat angles P-C4'-P energy: -89.094 tors. eta vs tors. theta energy: -107.452 Dist. restrs. and SS energy: -178.321 (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: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1583.139578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.139578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.902751 (E_RNA) where: Base-Base interactions energy: -879.235 where: short stacking energy: -419.937 Base-Backbone interact. energy: -0.616 local terms energy: -518.052495 where: bonds (distance) C4'-P energy: -116.213 bonds (distance) P-C4' energy: -119.636 flat angles C4'-P-C4' energy: -123.067 flat angles P-C4'-P energy: -76.001 tors. eta vs tors. theta energy: -83.136 Dist. restrs. and SS energy: -185.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1438.405007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.405007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.183082 (E_RNA) where: Base-Base interactions energy: -752.579 where: short stacking energy: -343.032 Base-Backbone interact. energy: -0.099 local terms energy: -489.505135 where: bonds (distance) C4'-P energy: -115.526 bonds (distance) P-C4' energy: -116.217 flat angles C4'-P-C4' energy: -119.462 flat angles P-C4'-P energy: -77.066 tors. eta vs tors. theta energy: -61.234 Dist. restrs. and SS energy: -196.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1281.042226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.042226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.261728 (E_RNA) where: Base-Base interactions energy: -675.135 where: short stacking energy: -292.367 Base-Backbone interact. energy: -0.111 local terms energy: -422.016315 where: bonds (distance) C4'-P energy: -113.307 bonds (distance) P-C4' energy: -121.511 flat angles C4'-P-C4' energy: -101.457 flat angles P-C4'-P energy: -57.171 tors. eta vs tors. theta energy: -28.569 Dist. restrs. and SS energy: -183.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1145.080676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.080676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.831497 (E_RNA) where: Base-Base interactions energy: -566.504 where: short stacking energy: -249.362 Base-Backbone interact. energy: -1.504 local terms energy: -406.823944 where: bonds (distance) C4'-P energy: -107.941 bonds (distance) P-C4' energy: -129.840 flat angles C4'-P-C4' energy: -96.946 flat angles P-C4'-P energy: -63.565 tors. eta vs tors. theta energy: -8.532 Dist. restrs. and SS energy: -170.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -2505.260377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.260377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.945918 (E_RNA) where: Base-Base interactions energy: -1540.107 where: short stacking energy: -735.104 Base-Backbone interact. energy: -1.654 local terms energy: -786.184346 where: bonds (distance) C4'-P energy: -131.119 bonds (distance) P-C4' energy: -136.082 flat angles C4'-P-C4' energy: -170.782 flat angles P-C4'-P energy: -119.508 tors. eta vs tors. theta energy: -228.693 Dist. restrs. and SS energy: -177.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -2311.611900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.611900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.153325 (E_RNA) where: Base-Base interactions energy: -1393.353 where: short stacking energy: -657.692 Base-Backbone interact. energy: 0.276 local terms energy: -748.076179 where: bonds (distance) C4'-P energy: -142.290 bonds (distance) P-C4' energy: -134.924 flat angles C4'-P-C4' energy: -165.411 flat angles P-C4'-P energy: -106.778 tors. eta vs tors. theta energy: -198.673 Dist. restrs. and SS energy: -170.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -2199.936739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.936739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.163408 (E_RNA) where: Base-Base interactions energy: -1306.615 where: short stacking energy: -611.975 Base-Backbone interact. energy: 0.464 local terms energy: -713.012419 where: bonds (distance) C4'-P energy: -136.273 bonds (distance) P-C4' energy: -122.577 flat angles C4'-P-C4' energy: -155.022 flat angles P-C4'-P energy: -111.134 tors. eta vs tors. theta energy: -188.007 Dist. restrs. and SS energy: -180.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -2137.914397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.914397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.996479 (E_RNA) where: Base-Base interactions energy: -1256.272 where: short stacking energy: -584.082 Base-Backbone interact. energy: -3.261 local terms energy: -688.464133 where: bonds (distance) C4'-P energy: -137.145 bonds (distance) P-C4' energy: -153.107 flat angles C4'-P-C4' energy: -144.087 flat angles P-C4'-P energy: -86.368 tors. eta vs tors. theta energy: -167.756 Dist. restrs. and SS energy: -189.918 (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: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1955.524585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.524585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.612365 (E_RNA) where: Base-Base interactions energy: -1161.145 where: short stacking energy: -535.683 Base-Backbone interact. energy: 0.942 local terms energy: -633.409894 where: bonds (distance) C4'-P energy: -126.378 bonds (distance) P-C4' energy: -121.612 flat angles C4'-P-C4' energy: -148.297 flat angles P-C4'-P energy: -89.719 tors. eta vs tors. theta energy: -147.404 Dist. restrs. and SS energy: -161.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1776.020743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.020743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.736448 (E_RNA) where: Base-Base interactions energy: -1002.129 where: short stacking energy: -477.580 Base-Backbone interact. energy: 4.154 local terms energy: -601.761390 where: bonds (distance) C4'-P energy: -125.836 bonds (distance) P-C4' energy: -130.448 flat angles C4'-P-C4' energy: -136.154 flat angles P-C4'-P energy: -88.594 tors. eta vs tors. theta energy: -120.730 Dist. restrs. and SS energy: -176.284 (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: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1594.636297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.636297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.140261 (E_RNA) where: Base-Base interactions energy: -858.121 where: short stacking energy: -427.138 Base-Backbone interact. energy: -0.876 local terms energy: -557.143503 where: bonds (distance) C4'-P energy: -115.968 bonds (distance) P-C4' energy: -133.099 flat angles C4'-P-C4' energy: -126.654 flat angles P-C4'-P energy: -93.174 tors. eta vs tors. theta energy: -88.248 Dist. restrs. and SS energy: -178.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1452.845607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.845607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.913974 (E_RNA) where: Base-Base interactions energy: -771.897 where: short stacking energy: -398.058 Base-Backbone interact. energy: 4.880 local terms energy: -511.896199 where: bonds (distance) C4'-P energy: -114.648 bonds (distance) P-C4' energy: -135.095 flat angles C4'-P-C4' energy: -119.579 flat angles P-C4'-P energy: -69.005 tors. eta vs tors. theta energy: -73.569 Dist. restrs. and SS energy: -173.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1244.317286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.317286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.241549 (E_RNA) where: Base-Base interactions energy: -632.378 where: short stacking energy: -296.978 Base-Backbone interact. energy: 4.736 local terms energy: -433.599630 where: bonds (distance) C4'-P energy: -121.274 bonds (distance) P-C4' energy: -103.119 flat angles C4'-P-C4' energy: -119.262 flat angles P-C4'-P energy: -43.556 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: -183.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1168.817240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.817240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.132236 (E_RNA) where: Base-Base interactions energy: -575.577 where: short stacking energy: -280.102 Base-Backbone interact. energy: 2.622 local terms energy: -419.177294 where: bonds (distance) C4'-P energy: -98.435 bonds (distance) P-C4' energy: -114.434 flat angles C4'-P-C4' energy: -126.647 flat angles P-C4'-P energy: -67.241 tors. eta vs tors. theta energy: -12.419 Dist. restrs. and SS energy: -176.685 (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: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -2557.639331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.639331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.988424 (E_RNA) where: Base-Base interactions energy: -1580.618 where: short stacking energy: -777.079 Base-Backbone interact. energy: -2.806 local terms energy: -807.564554 where: bonds (distance) C4'-P energy: -147.849 bonds (distance) P-C4' energy: -138.459 flat angles C4'-P-C4' energy: -174.603 flat angles P-C4'-P energy: -110.983 tors. eta vs tors. theta energy: -235.670 Dist. restrs. and SS energy: -166.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -2305.512301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.512301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.038150 (E_RNA) where: Base-Base interactions energy: -1389.061 where: short stacking energy: -673.797 Base-Backbone interact. energy: -2.631 local terms energy: -742.346420 where: bonds (distance) C4'-P energy: -141.055 bonds (distance) P-C4' energy: -146.074 flat angles C4'-P-C4' energy: -144.891 flat angles P-C4'-P energy: -118.077 tors. eta vs tors. theta energy: -192.249 Dist. restrs. and SS energy: -171.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -2265.667250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.667250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.058583 (E_RNA) where: Base-Base interactions energy: -1366.875 where: short stacking energy: -642.131 Base-Backbone interact. energy: -0.908 local terms energy: -712.275588 where: bonds (distance) C4'-P energy: -145.095 bonds (distance) P-C4' energy: -130.029 flat angles C4'-P-C4' energy: -155.218 flat angles P-C4'-P energy: -98.164 tors. eta vs tors. theta energy: -183.771 Dist. restrs. and SS energy: -185.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -2116.144650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.144650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.029108 (E_RNA) where: Base-Base interactions energy: -1245.723 where: short stacking energy: -571.510 Base-Backbone interact. energy: -3.965 local terms energy: -685.340429 where: bonds (distance) C4'-P energy: -111.299 bonds (distance) P-C4' energy: -134.286 flat angles C4'-P-C4' energy: -161.189 flat angles P-C4'-P energy: -109.198 tors. eta vs tors. theta energy: -169.369 Dist. restrs. and SS energy: -181.116 (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: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1938.720227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.720227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.659289 (E_RNA) where: Base-Base interactions energy: -1125.256 where: short stacking energy: -522.538 Base-Backbone interact. energy: -0.965 local terms energy: -645.438767 where: bonds (distance) C4'-P energy: -134.909 bonds (distance) P-C4' energy: -131.187 flat angles C4'-P-C4' energy: -137.644 flat angles P-C4'-P energy: -91.561 tors. eta vs tors. theta energy: -150.138 Dist. restrs. and SS energy: -167.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1775.213615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.213615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.891318 (E_RNA) where: Base-Base interactions energy: -1034.295 where: short stacking energy: -474.421 Base-Backbone interact. energy: 1.399 local terms energy: -569.995464 where: bonds (distance) C4'-P energy: -125.860 bonds (distance) P-C4' energy: -116.065 flat angles C4'-P-C4' energy: -137.784 flat angles P-C4'-P energy: -77.703 tors. eta vs tors. theta energy: -112.583 Dist. restrs. and SS energy: -172.322 (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: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1461.684325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.684325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.336942 (E_RNA) where: Base-Base interactions energy: -762.717 where: short stacking energy: -354.583 Base-Backbone interact. energy: -2.901 local terms energy: -519.718256 where: bonds (distance) C4'-P energy: -126.294 bonds (distance) P-C4' energy: -123.558 flat angles C4'-P-C4' energy: -116.833 flat angles P-C4'-P energy: -81.027 tors. eta vs tors. theta energy: -72.007 Dist. restrs. and SS energy: -176.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1547.831943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.831943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.225900 (E_RNA) where: Base-Base interactions energy: -818.359 where: short stacking energy: -349.901 Base-Backbone interact. energy: -2.363 local terms energy: -546.504315 where: bonds (distance) C4'-P energy: -132.554 bonds (distance) P-C4' energy: -140.686 flat angles C4'-P-C4' energy: -116.734 flat angles P-C4'-P energy: -77.138 tors. eta vs tors. theta energy: -79.392 Dist. restrs. and SS energy: -180.606 (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: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1246.737547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.737547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.278999 (E_RNA) where: Base-Base interactions energy: -624.736 where: short stacking energy: -282.264 Base-Backbone interact. energy: 0.389 local terms energy: -446.931293 where: bonds (distance) C4'-P energy: -109.119 bonds (distance) P-C4' energy: -115.739 flat angles C4'-P-C4' energy: -131.333 flat angles P-C4'-P energy: -54.721 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: -175.459 (S_DIST_RNA) chem. 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: -1180.341567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.341567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.498777 (E_RNA) where: Base-Base interactions energy: -598.272 where: short stacking energy: -255.016 Base-Backbone interact. energy: -3.233 local terms energy: -396.994124 where: bonds (distance) C4'-P energy: -107.569 bonds (distance) P-C4' energy: -99.529 flat angles C4'-P-C4' energy: -104.735 flat angles P-C4'-P energy: -63.944 tors. eta vs tors. theta energy: -21.217 Dist. restrs. and SS energy: -181.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -2518.747273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.747273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.656185 (E_RNA) where: Base-Base interactions energy: -1533.142 where: short stacking energy: -752.798 Base-Backbone interact. energy: -0.517 local terms energy: -814.997161 where: bonds (distance) C4'-P energy: -161.003 bonds (distance) P-C4' energy: -129.516 flat angles C4'-P-C4' energy: -170.151 flat angles P-C4'-P energy: -113.698 tors. eta vs tors. theta energy: -240.629 Dist. restrs. and SS energy: -170.091 (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: 197 Temperature: 0.950000 Total energy: -2284.947191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.947191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.855056 (E_RNA) where: Base-Base interactions energy: -1383.043 where: short stacking energy: -639.299 Base-Backbone interact. energy: 1.577 local terms energy: -731.388856 where: bonds (distance) C4'-P energy: -136.537 bonds (distance) P-C4' energy: -140.438 flat angles C4'-P-C4' energy: -159.271 flat angles P-C4'-P energy: -107.848 tors. eta vs tors. theta energy: -187.295 Dist. restrs. and SS energy: -172.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -2240.782999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.782999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.130391 (E_RNA) where: Base-Base interactions energy: -1359.115 where: short stacking energy: -650.721 Base-Backbone interact. energy: -1.731 local terms energy: -695.284843 where: bonds (distance) C4'-P energy: -109.531 bonds (distance) P-C4' energy: -140.509 flat angles C4'-P-C4' energy: -150.084 flat angles P-C4'-P energy: -104.786 tors. eta vs tors. theta energy: -190.375 Dist. restrs. and SS energy: -184.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -2074.643598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.643598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.795910 (E_RNA) where: Base-Base interactions energy: -1215.008 where: short stacking energy: -552.907 Base-Backbone interact. energy: -3.368 local terms energy: -675.419632 where: bonds (distance) C4'-P energy: -128.302 bonds (distance) P-C4' energy: -139.751 flat angles C4'-P-C4' energy: -142.289 flat angles P-C4'-P energy: -105.650 tors. eta vs tors. theta energy: -159.428 Dist. restrs. and SS energy: -180.848 (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: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1958.339270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.339270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.595818 (E_RNA) where: Base-Base interactions energy: -1144.786 where: short stacking energy: -511.534 Base-Backbone interact. energy: -0.335 local terms energy: -650.474813 where: bonds (distance) C4'-P energy: -108.477 bonds (distance) P-C4' energy: -148.326 flat angles C4'-P-C4' energy: -142.142 flat angles P-C4'-P energy: -95.364 tors. eta vs tors. theta energy: -156.167 Dist. restrs. and SS energy: -162.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1769.199911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.199911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.917800 (E_RNA) where: Base-Base interactions energy: -990.634 where: short stacking energy: -456.266 Base-Backbone interact. energy: -2.326 local terms energy: -595.957937 where: bonds (distance) C4'-P energy: -124.374 bonds (distance) P-C4' energy: -126.879 flat angles C4'-P-C4' energy: -137.558 flat angles P-C4'-P energy: -78.787 tors. eta vs tors. theta energy: -128.360 Dist. restrs. and SS energy: -180.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1489.012687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.012687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.710559 (E_RNA) where: Base-Base interactions energy: -801.631 where: short stacking energy: -349.540 Base-Backbone interact. energy: -1.108 local terms energy: -508.971544 where: bonds (distance) C4'-P energy: -110.135 bonds (distance) P-C4' energy: -141.656 flat angles C4'-P-C4' energy: -115.929 flat angles P-C4'-P energy: -76.458 tors. eta vs tors. theta energy: -64.794 Dist. restrs. and SS energy: -177.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1477.017119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.017119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.146010 (E_RNA) where: Base-Base interactions energy: -771.455 where: short stacking energy: -354.259 Base-Backbone interact. energy: -1.712 local terms energy: -527.979349 where: bonds (distance) C4'-P energy: -127.502 bonds (distance) P-C4' energy: -130.643 flat angles C4'-P-C4' energy: -126.970 flat angles P-C4'-P energy: -65.584 tors. eta vs tors. theta energy: -77.279 Dist. restrs. and SS energy: -175.871 (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: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1269.568161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.568161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.271092 (E_RNA) where: Base-Base interactions energy: -665.228 where: short stacking energy: -309.388 Base-Backbone interact. energy: -1.174 local terms energy: -415.869268 where: bonds (distance) C4'-P energy: -109.823 bonds (distance) P-C4' energy: -99.405 flat angles C4'-P-C4' energy: -119.294 flat angles P-C4'-P energy: -53.001 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: -187.297 (S_DIST_RNA) chem. 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: -1200.758756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.758756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.723704 (E_RNA) where: Base-Base interactions energy: -585.792 where: short stacking energy: -258.206 Base-Backbone interact. energy: 1.106 local terms energy: -422.037663 where: bonds (distance) C4'-P energy: -111.482 bonds (distance) P-C4' energy: -112.838 flat angles C4'-P-C4' energy: -108.471 flat angles P-C4'-P energy: -60.969 tors. eta vs tors. theta energy: -28.277 Dist. restrs. and SS energy: -194.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -2550.845393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.845393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.447178 (E_RNA) where: Base-Base interactions energy: -1567.406 where: short stacking energy: -759.179 Base-Backbone interact. energy: -3.422 local terms energy: -803.618631 where: bonds (distance) C4'-P energy: -142.237 bonds (distance) P-C4' energy: -132.546 flat angles C4'-P-C4' energy: -171.903 flat angles P-C4'-P energy: -116.344 tors. eta vs tors. theta energy: -240.589 Dist. restrs. and SS energy: -176.398 (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: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -2300.098224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.098224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.224010 (E_RNA) where: Base-Base interactions energy: -1393.089 where: short stacking energy: -661.220 Base-Backbone interact. energy: -4.085 local terms energy: -722.049473 where: bonds (distance) C4'-P energy: -122.302 bonds (distance) P-C4' energy: -148.276 flat angles C4'-P-C4' energy: -154.628 flat angles P-C4'-P energy: -103.513 tors. eta vs tors. theta energy: -193.330 Dist. restrs. and SS energy: -180.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -2209.850654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.850654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.496005 (E_RNA) where: Base-Base interactions energy: -1330.354 where: short stacking energy: -612.312 Base-Backbone interact. energy: -1.226 local terms energy: -697.915934 where: bonds (distance) C4'-P energy: -128.762 bonds (distance) P-C4' energy: -146.860 flat angles C4'-P-C4' energy: -147.904 flat angles P-C4'-P energy: -96.861 tors. eta vs tors. theta energy: -177.529 Dist. restrs. and SS energy: -180.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -2048.563453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.563453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.288819 (E_RNA) where: Base-Base interactions energy: -1183.714 where: short stacking energy: -529.289 Base-Backbone interact. energy: -2.308 local terms energy: -681.266793 where: bonds (distance) C4'-P energy: -125.946 bonds (distance) P-C4' energy: -137.011 flat angles C4'-P-C4' energy: -156.452 flat angles P-C4'-P energy: -99.083 tors. eta vs tors. theta energy: -162.775 Dist. restrs. and SS energy: -181.275 (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: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1952.829507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.829507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.735193 (E_RNA) where: Base-Base interactions energy: -1151.695 where: short stacking energy: -526.729 Base-Backbone interact. energy: 1.631 local terms energy: -634.671112 where: bonds (distance) C4'-P energy: -147.367 bonds (distance) P-C4' energy: -133.466 flat angles C4'-P-C4' energy: -131.633 flat angles P-C4'-P energy: -76.993 tors. eta vs tors. theta energy: -145.212 Dist. restrs. and SS energy: -168.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1775.122176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.122176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.221125 (E_RNA) where: Base-Base interactions energy: -1011.061 where: short stacking energy: -457.517 Base-Backbone interact. energy: -1.470 local terms energy: -590.690253 where: bonds (distance) C4'-P energy: -130.521 bonds (distance) P-C4' energy: -132.834 flat angles C4'-P-C4' energy: -123.089 flat angles P-C4'-P energy: -81.507 tors. eta vs tors. theta energy: -122.739 Dist. restrs. and SS energy: -171.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1499.596525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.596525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.302123 (E_RNA) where: Base-Base interactions energy: -807.147 where: short stacking energy: -351.528 Base-Backbone interact. energy: 9.674 local terms energy: -508.829295 where: bonds (distance) C4'-P energy: -118.409 bonds (distance) P-C4' energy: -136.720 flat angles C4'-P-C4' energy: -116.916 flat angles P-C4'-P energy: -76.194 tors. eta vs tors. theta energy: -60.590 Dist. restrs. and SS energy: -193.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1404.917831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.917831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.777020 (E_RNA) where: Base-Base interactions energy: -738.743 where: short stacking energy: -334.853 Base-Backbone interact. energy: 0.022 local terms energy: -483.056772 where: bonds (distance) C4'-P energy: -109.714 bonds (distance) P-C4' energy: -135.710 flat angles C4'-P-C4' energy: -113.039 flat angles P-C4'-P energy: -74.122 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: -183.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1265.250759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.250759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.499677 (E_RNA) where: Base-Base interactions energy: -634.614 where: short stacking energy: -282.144 Base-Backbone interact. energy: -3.569 local terms energy: -442.315919 where: bonds (distance) C4'-P energy: -119.447 bonds (distance) P-C4' energy: -135.668 flat angles C4'-P-C4' energy: -109.239 flat angles P-C4'-P energy: -80.677 tors. eta vs tors. theta energy: 2.715 Dist. restrs. and SS energy: -184.751 (S_DIST_RNA) chem. 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: -1234.344559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.344559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.279624 (E_RNA) where: Base-Base interactions energy: -616.163 where: short stacking energy: -315.447 Base-Backbone interact. energy: 2.290 local terms energy: -431.406560 where: bonds (distance) C4'-P energy: -97.188 bonds (distance) P-C4' energy: -107.477 flat angles C4'-P-C4' energy: -102.848 flat angles P-C4'-P energy: -75.823 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: -189.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -2516.175034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.175034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.772511 (E_RNA) where: Base-Base interactions energy: -1548.399 where: short stacking energy: -764.711 Base-Backbone interact. energy: 0.019 local terms energy: -793.391830 where: bonds (distance) C4'-P energy: -138.029 bonds (distance) P-C4' energy: -141.984 flat angles C4'-P-C4' energy: -165.188 flat angles P-C4'-P energy: -116.686 tors. eta vs tors. theta energy: -231.504 Dist. restrs. and SS energy: -174.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -2313.239358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.239358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.470631 (E_RNA) where: Base-Base interactions energy: -1396.140 where: short stacking energy: -655.013 Base-Backbone interact. energy: -3.295 local terms energy: -736.035249 where: bonds (distance) C4'-P energy: -141.674 bonds (distance) P-C4' energy: -131.800 flat angles C4'-P-C4' energy: -164.038 flat angles P-C4'-P energy: -102.329 tors. eta vs tors. theta energy: -196.194 Dist. restrs. and SS energy: -177.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -2188.843645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.843645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.962814 (E_RNA) where: Base-Base interactions energy: -1320.926 where: short stacking energy: -621.097 Base-Backbone interact. energy: -0.695 local terms energy: -683.342274 where: bonds (distance) C4'-P energy: -142.532 bonds (distance) P-C4' energy: -125.561 flat angles C4'-P-C4' energy: -146.078 flat angles P-C4'-P energy: -105.282 tors. eta vs tors. theta energy: -163.889 Dist. restrs. and SS energy: -183.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -2000.679529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.679529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.691918 (E_RNA) where: Base-Base interactions energy: -1163.528 where: short stacking energy: -552.053 Base-Backbone interact. energy: -1.953 local terms energy: -649.211521 where: bonds (distance) C4'-P energy: -121.249 bonds (distance) P-C4' energy: -134.206 flat angles C4'-P-C4' energy: -149.791 flat angles P-C4'-P energy: -90.761 tors. eta vs tors. theta energy: -153.204 Dist. restrs. and SS energy: -185.988 (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: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1978.994895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.994895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.380868 (E_RNA) where: Base-Base interactions energy: -1164.198 where: short stacking energy: -515.259 Base-Backbone interact. energy: -1.596 local terms energy: -645.586396 where: bonds (distance) C4'-P energy: -135.246 bonds (distance) P-C4' energy: -142.621 flat angles C4'-P-C4' energy: -133.677 flat angles P-C4'-P energy: -89.959 tors. eta vs tors. theta energy: -144.083 Dist. restrs. and SS energy: -167.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1871.010395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.010395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.906967 (E_RNA) where: Base-Base interactions energy: -1081.785 where: short stacking energy: -499.418 Base-Backbone interact. energy: -2.817 local terms energy: -611.304589 where: bonds (distance) C4'-P energy: -124.556 bonds (distance) P-C4' energy: -123.140 flat angles C4'-P-C4' energy: -132.413 flat angles P-C4'-P energy: -91.455 tors. eta vs tors. theta energy: -139.740 Dist. restrs. and SS energy: -175.103 (S_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: 199 Temperature: 1.200000 Total energy: -1536.040939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.040939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.764635 (E_RNA) where: Base-Base interactions energy: -815.174 where: short stacking energy: -415.287 Base-Backbone interact. energy: -4.334 local terms energy: -537.256087 where: bonds (distance) C4'-P energy: -115.771 bonds (distance) P-C4' energy: -121.349 flat angles C4'-P-C4' energy: -125.935 flat angles P-C4'-P energy: -85.493 tors. eta vs tors. theta energy: -88.708 Dist. restrs. and SS energy: -179.276 (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: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1430.522614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.522614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.604789 (E_RNA) where: Base-Base interactions energy: -764.173 where: short stacking energy: -341.678 Base-Backbone interact. energy: 1.459 local terms energy: -474.890592 where: bonds (distance) C4'-P energy: -107.208 bonds (distance) P-C4' energy: -119.846 flat angles C4'-P-C4' energy: -116.942 flat angles P-C4'-P energy: -74.355 tors. eta vs tors. theta energy: -56.540 Dist. restrs. and SS energy: -192.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1249.776623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.776623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.988123 (E_RNA) where: Base-Base interactions energy: -635.245 where: short stacking energy: -289.480 Base-Backbone interact. energy: 0.476 local terms energy: -441.218735 where: bonds (distance) C4'-P energy: -114.808 bonds (distance) P-C4' energy: -112.209 flat angles C4'-P-C4' energy: -128.288 flat angles P-C4'-P energy: -71.251 tors. eta vs tors. theta energy: -14.663 Dist. restrs. and SS energy: -173.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1190.900978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.900978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.967595 (E_RNA) where: Base-Base interactions energy: -584.173 where: short stacking energy: -272.107 Base-Backbone interact. energy: -0.394 local terms energy: -425.400039 where: bonds (distance) C4'-P energy: -100.719 bonds (distance) P-C4' energy: -113.663 flat angles C4'-P-C4' energy: -110.538 flat angles P-C4'-P energy: -68.304 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: -180.933 (S_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: 200 Temperature: 0.900000 Total energy: -2506.015631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.015631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.068703 (E_RNA) where: Base-Base interactions energy: -1534.042 where: short stacking energy: -727.389 Base-Backbone interact. energy: -4.216 local terms energy: -794.810409 where: bonds (distance) C4'-P energy: -142.028 bonds (distance) P-C4' energy: -149.059 flat angles C4'-P-C4' energy: -155.150 flat angles P-C4'-P energy: -121.759 tors. eta vs tors. theta energy: -226.814 Dist. restrs. and SS energy: -172.947 (S_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: 200 Temperature: 0.950000 Total energy: -2341.302931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.302931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.396348 (E_RNA) where: Base-Base interactions energy: -1395.120 where: short stacking energy: -654.047 Base-Backbone interact. energy: -3.344 local terms energy: -757.932144 where: bonds (distance) C4'-P energy: -144.046 bonds (distance) P-C4' energy: -153.078 flat angles C4'-P-C4' energy: -157.496 flat angles P-C4'-P energy: -106.526 tors. eta vs tors. theta energy: -196.786 Dist. restrs. and SS energy: -184.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -2193.568516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.568516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.133355 (E_RNA) where: Base-Base interactions energy: -1293.763 where: short stacking energy: -595.291 Base-Backbone interact. energy: -2.410 local terms energy: -715.960950 where: bonds (distance) C4'-P energy: -133.741 bonds (distance) P-C4' energy: -140.739 flat angles C4'-P-C4' energy: -154.212 flat angles P-C4'-P energy: -107.702 tors. eta vs tors. theta energy: -179.567 Dist. restrs. and SS energy: -181.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1987.353941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.353941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.716995 (E_RNA) where: Base-Base interactions energy: -1166.775 where: short stacking energy: -552.685 Base-Backbone interact. energy: 3.597 local terms energy: -635.538638 where: bonds (distance) C4'-P energy: -130.947 bonds (distance) P-C4' energy: -131.113 flat angles C4'-P-C4' energy: -135.132 flat angles P-C4'-P energy: -82.622 tors. eta vs tors. theta energy: -155.726 Dist. restrs. and SS energy: -188.637 (S_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: 200 Temperature: 1.100000 Total energy: -1955.848235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.848235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.783743 (E_RNA) where: Base-Base interactions energy: -1138.420 where: short stacking energy: -495.862 Base-Backbone interact. energy: -4.048 local terms energy: -647.315265 where: bonds (distance) C4'-P energy: -137.152 bonds (distance) P-C4' energy: -126.058 flat angles C4'-P-C4' energy: -141.402 flat angles P-C4'-P energy: -106.389 tors. eta vs tors. theta energy: -136.315 Dist. restrs. and SS energy: -166.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1854.018137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.018137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.451876 (E_RNA) where: Base-Base interactions energy: -1084.585 where: short stacking energy: -492.454 Base-Backbone interact. energy: -2.075 local terms energy: -599.791519 where: bonds (distance) C4'-P energy: -119.590 bonds (distance) P-C4' energy: -126.081 flat angles C4'-P-C4' energy: -140.974 flat angles P-C4'-P energy: -76.075 tors. eta vs tors. theta energy: -137.072 Dist. restrs. and SS energy: -167.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1534.699354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.699354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.806588 (E_RNA) where: Base-Base interactions energy: -841.352 where: short stacking energy: -376.063 Base-Backbone interact. energy: -3.404 local terms energy: -496.050603 where: bonds (distance) C4'-P energy: -103.201 bonds (distance) P-C4' energy: -137.299 flat angles C4'-P-C4' energy: -134.521 flat angles P-C4'-P energy: -57.411 tors. eta vs tors. theta energy: -63.618 Dist. restrs. and SS energy: -193.893 (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: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1431.633016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.633016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.595389 (E_RNA) where: Base-Base interactions energy: -750.365 where: short stacking energy: -330.942 Base-Backbone interact. energy: 3.180 local terms energy: -501.409790 where: bonds (distance) C4'-P energy: -101.041 bonds (distance) P-C4' energy: -124.122 flat angles C4'-P-C4' energy: -136.402 flat angles P-C4'-P energy: -72.264 tors. eta vs tors. theta energy: -67.580 Dist. restrs. and SS energy: -183.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1274.220872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.220872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.934996 (E_RNA) where: Base-Base interactions energy: -656.407 where: short stacking energy: -293.198 Base-Backbone interact. energy: 1.092 local terms energy: -438.620147 where: bonds (distance) C4'-P energy: -107.861 bonds (distance) P-C4' energy: -108.057 flat angles C4'-P-C4' energy: -126.988 flat angles P-C4'-P energy: -66.888 tors. eta vs tors. theta energy: -28.827 Dist. restrs. and SS energy: -180.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1193.866854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.866854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.221142 (E_RNA) where: Base-Base interactions energy: -625.686 where: short stacking energy: -280.310 Base-Backbone interact. energy: 2.703 local terms energy: -396.237538 where: bonds (distance) C4'-P energy: -101.087 bonds (distance) P-C4' energy: -127.042 flat angles C4'-P-C4' energy: -101.352 flat angles P-C4'-P energy: -45.817 tors. eta vs tors. theta energy: -20.939 Dist. restrs. and SS energy: -174.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -2517.905578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.905578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.585293 (E_RNA) where: Base-Base interactions energy: -1517.414 where: short stacking energy: -752.896 Base-Backbone interact. energy: -3.278 local terms energy: -826.892614 where: bonds (distance) C4'-P energy: -148.756 bonds (distance) P-C4' energy: -149.686 flat angles C4'-P-C4' energy: -160.988 flat angles P-C4'-P energy: -125.954 tors. eta vs tors. theta energy: -241.509 Dist. restrs. and SS energy: -170.320 (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: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -2319.295860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.295860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.085353 (E_RNA) where: Base-Base interactions energy: -1404.048 where: short stacking energy: -663.020 Base-Backbone interact. energy: -0.469 local terms energy: -722.567741 where: bonds (distance) C4'-P energy: -140.750 bonds (distance) P-C4' energy: -138.826 flat angles C4'-P-C4' energy: -151.248 flat angles P-C4'-P energy: -102.783 tors. eta vs tors. theta energy: -188.962 Dist. restrs. and SS energy: -192.211 (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: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -2215.665140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.665140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.788793 (E_RNA) where: Base-Base interactions energy: -1346.756 where: short stacking energy: -626.271 Base-Backbone interact. energy: -3.347 local terms energy: -687.686015 where: bonds (distance) C4'-P energy: -131.699 bonds (distance) P-C4' energy: -123.218 flat angles C4'-P-C4' energy: -158.746 flat angles P-C4'-P energy: -96.150 tors. eta vs tors. theta energy: -177.872 Dist. restrs. and SS energy: -177.876 (S_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: 201 Temperature: 1.050000 Total energy: -2034.254509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.254509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.343331 (E_RNA) where: Base-Base interactions energy: -1220.574 where: short stacking energy: -550.314 Base-Backbone interact. energy: -1.497 local terms energy: -644.272808 where: bonds (distance) C4'-P energy: -150.943 bonds (distance) P-C4' energy: -128.579 flat angles C4'-P-C4' energy: -141.018 flat angles P-C4'-P energy: -80.834 tors. eta vs tors. theta energy: -142.898 Dist. restrs. and SS energy: -167.911 (S_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: 201 Temperature: 1.100000 Total energy: -2020.357186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.357186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.085118 (E_RNA) where: Base-Base interactions energy: -1190.897 where: short stacking energy: -556.537 Base-Backbone interact. energy: 3.703 local terms energy: -655.890837 where: bonds (distance) C4'-P energy: -127.712 bonds (distance) P-C4' energy: -126.114 flat angles C4'-P-C4' energy: -143.776 flat angles P-C4'-P energy: -100.205 tors. eta vs tors. theta energy: -158.084 Dist. restrs. and SS energy: -177.272 (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: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1907.391304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.391304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.187256 (E_RNA) where: Base-Base interactions energy: -1143.005 where: short stacking energy: -523.715 Base-Backbone interact. energy: -3.142 local terms energy: -590.040172 where: bonds (distance) C4'-P energy: -110.392 bonds (distance) P-C4' energy: -126.975 flat angles C4'-P-C4' energy: -144.256 flat angles P-C4'-P energy: -87.355 tors. eta vs tors. theta energy: -121.062 Dist. restrs. and SS energy: -171.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1559.909452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.909452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.826460 (E_RNA) where: Base-Base interactions energy: -828.577 where: short stacking energy: -372.641 Base-Backbone interact. energy: -0.692 local terms energy: -544.557827 where: bonds (distance) C4'-P energy: -121.290 bonds (distance) P-C4' energy: -120.968 flat angles C4'-P-C4' energy: -136.688 flat angles P-C4'-P energy: -91.238 tors. eta vs tors. theta energy: -74.374 Dist. restrs. and SS energy: -186.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1398.148717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.148717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.344715 (E_RNA) where: Base-Base interactions energy: -713.614 where: short stacking energy: -320.139 Base-Backbone interact. energy: -4.161 local terms energy: -500.569982 where: bonds (distance) C4'-P energy: -116.229 bonds (distance) P-C4' energy: -115.389 flat angles C4'-P-C4' energy: -136.518 flat angles P-C4'-P energy: -89.019 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: -179.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1268.531835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.531835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.974972 (E_RNA) where: Base-Base interactions energy: -634.667 where: short stacking energy: -302.090 Base-Backbone interact. energy: -3.884 local terms energy: -448.423396 where: bonds (distance) C4'-P energy: -113.052 bonds (distance) P-C4' energy: -115.065 flat angles C4'-P-C4' energy: -114.156 flat angles P-C4'-P energy: -56.871 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: -181.557 (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: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1189.930626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.930626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.047521 (E_RNA) where: Base-Base interactions energy: -579.811 where: short stacking energy: -261.180 Base-Backbone interact. energy: 0.834 local terms energy: -421.070890 where: bonds (distance) C4'-P energy: -123.451 bonds (distance) P-C4' energy: -112.193 flat angles C4'-P-C4' energy: -110.639 flat angles P-C4'-P energy: -51.947 tors. eta vs tors. theta energy: -22.841 Dist. restrs. and SS energy: -189.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -2462.957544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.957544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.057591 (E_RNA) where: Base-Base interactions energy: -1502.131 where: short stacking energy: -725.444 Base-Backbone interact. energy: -3.116 local terms energy: -789.810148 where: bonds (distance) C4'-P energy: -138.849 bonds (distance) P-C4' energy: -149.002 flat angles C4'-P-C4' energy: -162.727 flat angles P-C4'-P energy: -116.826 tors. eta vs tors. theta energy: -222.406 Dist. restrs. and SS energy: -167.900 (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: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -2309.308653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.308653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.712919 (E_RNA) where: Base-Base interactions energy: -1414.739 where: short stacking energy: -644.217 Base-Backbone interact. energy: 0.968 local terms energy: -709.942742 where: bonds (distance) C4'-P energy: -138.627 bonds (distance) P-C4' energy: -140.191 flat angles C4'-P-C4' energy: -155.361 flat angles P-C4'-P energy: -93.885 tors. eta vs tors. theta energy: -181.879 Dist. restrs. and SS energy: -185.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -2254.752457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.752457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.608916 (E_RNA) where: Base-Base interactions energy: -1366.437 where: short stacking energy: -641.941 Base-Backbone interact. energy: 0.410 local terms energy: -709.582620 where: bonds (distance) C4'-P energy: -122.436 bonds (distance) P-C4' energy: -134.988 flat angles C4'-P-C4' energy: -151.071 flat angles P-C4'-P energy: -115.067 tors. eta vs tors. theta energy: -186.021 Dist. restrs. and SS energy: -179.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -2027.890183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.890183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.368871 (E_RNA) where: Base-Base interactions energy: -1218.940 where: short stacking energy: -565.558 Base-Backbone interact. energy: 2.026 local terms energy: -636.454690 where: bonds (distance) C4'-P energy: -115.322 bonds (distance) P-C4' energy: -149.373 flat angles C4'-P-C4' energy: -155.831 flat angles P-C4'-P energy: -76.079 tors. eta vs tors. theta energy: -139.850 Dist. restrs. and SS energy: -174.521 (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: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1974.746679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.746679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.638734 (E_RNA) where: Base-Base interactions energy: -1145.938 where: short stacking energy: -546.259 Base-Backbone interact. energy: 1.736 local terms energy: -650.436730 where: bonds (distance) C4'-P energy: -129.006 bonds (distance) P-C4' energy: -138.478 flat angles C4'-P-C4' energy: -144.323 flat angles P-C4'-P energy: -98.290 tors. eta vs tors. theta energy: -140.340 Dist. restrs. and SS energy: -180.108 (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: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1844.530592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.530592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.649990 (E_RNA) where: Base-Base interactions energy: -1061.261 where: short stacking energy: -480.584 Base-Backbone interact. energy: -3.590 local terms energy: -611.799334 where: bonds (distance) C4'-P energy: -146.989 bonds (distance) P-C4' energy: -129.775 flat angles C4'-P-C4' energy: -129.729 flat angles P-C4'-P energy: -92.594 tors. eta vs tors. theta energy: -112.713 Dist. restrs. and SS energy: -167.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1537.547518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.547518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.307132 (E_RNA) where: Base-Base interactions energy: -807.098 where: short stacking energy: -380.535 Base-Backbone interact. energy: -4.523 local terms energy: -537.685403 where: bonds (distance) C4'-P energy: -132.157 bonds (distance) P-C4' energy: -117.622 flat angles C4'-P-C4' energy: -139.456 flat angles P-C4'-P energy: -81.583 tors. eta vs tors. theta energy: -66.867 Dist. restrs. and SS energy: -188.240 (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: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1356.685182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.685182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.737660 (E_RNA) where: Base-Base interactions energy: -711.457 where: short stacking energy: -340.659 Base-Backbone interact. energy: 10.448 local terms energy: -483.727987 where: bonds (distance) C4'-P energy: -117.289 bonds (distance) P-C4' energy: -129.342 flat angles C4'-P-C4' energy: -118.342 flat angles P-C4'-P energy: -74.049 tors. eta vs tors. theta energy: -44.706 Dist. restrs. and SS energy: -171.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1270.977140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.977140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.143968 (E_RNA) where: Base-Base interactions energy: -618.920 where: short stacking energy: -277.335 Base-Backbone interact. energy: -0.529 local terms energy: -471.695423 where: bonds (distance) C4'-P energy: -136.944 bonds (distance) P-C4' energy: -123.495 flat angles C4'-P-C4' energy: -110.815 flat angles P-C4'-P energy: -69.000 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: -179.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1215.626504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.626504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.484650 (E_RNA) where: Base-Base interactions energy: -607.303 where: short stacking energy: -302.492 Base-Backbone interact. energy: 5.965 local terms energy: -436.146475 where: bonds (distance) C4'-P energy: -97.110 bonds (distance) P-C4' energy: -110.110 flat angles C4'-P-C4' energy: -105.730 flat angles P-C4'-P energy: -76.042 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: -178.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -2511.302314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.302314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.730857 (E_RNA) where: Base-Base interactions energy: -1512.102 where: short stacking energy: -735.813 Base-Backbone interact. energy: -2.378 local terms energy: -828.250925 where: bonds (distance) C4'-P energy: -155.212 bonds (distance) P-C4' energy: -148.308 flat angles C4'-P-C4' energy: -169.404 flat angles P-C4'-P energy: -131.500 tors. eta vs tors. theta energy: -223.828 Dist. restrs. and SS energy: -168.571 (S_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: 203 Temperature: 0.950000 Total energy: -2326.385368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.385368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.173068 (E_RNA) where: Base-Base interactions energy: -1408.382 where: short stacking energy: -648.081 Base-Backbone interact. energy: -0.190 local terms energy: -737.601021 where: bonds (distance) C4'-P energy: -130.815 bonds (distance) P-C4' energy: -139.419 flat angles C4'-P-C4' energy: -170.462 flat angles P-C4'-P energy: -104.923 tors. eta vs tors. theta energy: -191.982 Dist. restrs. and SS energy: -180.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -2197.205834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.205834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.437312 (E_RNA) where: Base-Base interactions energy: -1320.730 where: short stacking energy: -616.855 Base-Backbone interact. energy: 0.402 local terms energy: -689.109234 where: bonds (distance) C4'-P energy: -130.723 bonds (distance) P-C4' energy: -131.590 flat angles C4'-P-C4' energy: -148.191 flat angles P-C4'-P energy: -104.142 tors. eta vs tors. theta energy: -174.463 Dist. restrs. and SS energy: -187.769 (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: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -2084.123843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.123843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.092102 (E_RNA) where: Base-Base interactions energy: -1246.898 where: short stacking energy: -565.372 Base-Backbone interact. energy: -2.074 local terms energy: -665.120314 where: bonds (distance) C4'-P energy: -124.772 bonds (distance) P-C4' energy: -142.273 flat angles C4'-P-C4' energy: -153.083 flat angles P-C4'-P energy: -82.378 tors. eta vs tors. theta energy: -162.615 Dist. restrs. and SS energy: -170.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1974.005163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.005163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.571534 (E_RNA) where: Base-Base interactions energy: -1135.178 where: short stacking energy: -514.694 Base-Backbone interact. energy: 1.160 local terms energy: -653.553485 where: bonds (distance) C4'-P energy: -121.356 bonds (distance) P-C4' energy: -138.245 flat angles C4'-P-C4' energy: -145.630 flat angles P-C4'-P energy: -102.911 tors. eta vs tors. theta energy: -145.411 Dist. restrs. and SS energy: -186.434 (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: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1747.204290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.204290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.790191 (E_RNA) where: Base-Base interactions energy: -999.212 where: short stacking energy: -430.043 Base-Backbone interact. energy: -4.022 local terms energy: -574.556198 where: bonds (distance) C4'-P energy: -110.424 bonds (distance) P-C4' energy: -133.605 flat angles C4'-P-C4' energy: -136.171 flat angles P-C4'-P energy: -96.397 tors. eta vs tors. theta energy: -97.959 Dist. restrs. and SS energy: -169.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1558.371926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.371926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.405832 (E_RNA) where: Base-Base interactions energy: -819.817 where: short stacking energy: -380.700 Base-Backbone interact. energy: -3.129 local terms energy: -555.459702 where: bonds (distance) C4'-P energy: -126.199 bonds (distance) P-C4' energy: -132.556 flat angles C4'-P-C4' energy: -140.756 flat angles P-C4'-P energy: -77.679 tors. eta vs tors. theta energy: -78.270 Dist. restrs. and SS energy: -179.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1353.032924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.032924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.878739 (E_RNA) where: Base-Base interactions energy: -713.295 where: short stacking energy: -324.195 Base-Backbone interact. energy: -2.412 local terms energy: -466.172339 where: bonds (distance) C4'-P energy: -124.454 bonds (distance) P-C4' energy: -116.681 flat angles C4'-P-C4' energy: -114.962 flat angles P-C4'-P energy: -65.185 tors. eta vs tors. theta energy: -44.891 Dist. restrs. and SS energy: -171.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1271.821877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.821877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.243950 (E_RNA) where: Base-Base interactions energy: -640.855 where: short stacking energy: -296.665 Base-Backbone interact. energy: -2.994 local terms energy: -440.394745 where: bonds (distance) C4'-P energy: -104.491 bonds (distance) P-C4' energy: -134.673 flat angles C4'-P-C4' energy: -109.816 flat angles P-C4'-P energy: -60.927 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: -187.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1206.775387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.775387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.538277 (E_RNA) where: Base-Base interactions energy: -583.010 where: short stacking energy: -247.747 Base-Backbone interact. energy: -1.326 local terms energy: -438.202114 where: bonds (distance) C4'-P energy: -110.079 bonds (distance) P-C4' energy: -125.296 flat angles C4'-P-C4' energy: -115.982 flat angles P-C4'-P energy: -76.794 tors. eta vs tors. theta energy: -10.052 Dist. restrs. and SS energy: -184.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -2503.846199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.846199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.054236 (E_RNA) where: Base-Base interactions energy: -1505.464 where: short stacking energy: -728.894 Base-Backbone interact. energy: -2.406 local terms energy: -827.184177 where: bonds (distance) C4'-P energy: -151.454 bonds (distance) P-C4' energy: -147.802 flat angles C4'-P-C4' energy: -164.944 flat angles P-C4'-P energy: -122.198 tors. eta vs tors. theta energy: -240.786 Dist. restrs. and SS energy: -168.792 (S_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: 204 Temperature: 0.950000 Total energy: -2276.083879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.083879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.793258 (E_RNA) where: Base-Base interactions energy: -1396.713 where: short stacking energy: -664.829 Base-Backbone interact. energy: -2.154 local terms energy: -694.926071 where: bonds (distance) C4'-P energy: -125.405 bonds (distance) P-C4' energy: -128.895 flat angles C4'-P-C4' energy: -152.182 flat angles P-C4'-P energy: -106.241 tors. eta vs tors. theta energy: -182.203 Dist. restrs. and SS energy: -182.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -2110.141734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.141734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.357957 (E_RNA) where: Base-Base interactions energy: -1272.735 where: short stacking energy: -616.573 Base-Backbone interact. energy: -3.558 local terms energy: -660.065346 where: bonds (distance) C4'-P energy: -129.608 bonds (distance) P-C4' energy: -120.317 flat angles C4'-P-C4' energy: -137.051 flat angles P-C4'-P energy: -99.786 tors. eta vs tors. theta energy: -173.304 Dist. restrs. and SS energy: -173.784 (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: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -2094.617294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.617294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.186944 (E_RNA) where: Base-Base interactions energy: -1210.290 where: short stacking energy: -548.967 Base-Backbone interact. energy: 1.013 local terms energy: -695.910158 where: bonds (distance) C4'-P energy: -132.912 bonds (distance) P-C4' energy: -148.358 flat angles C4'-P-C4' energy: -155.359 flat angles P-C4'-P energy: -103.699 tors. eta vs tors. theta energy: -155.582 Dist. restrs. and SS energy: -189.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1931.589301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.589301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.907269 (E_RNA) where: Base-Base interactions energy: -1138.566 where: short stacking energy: -524.042 Base-Backbone interact. energy: -2.193 local terms energy: -606.148597 where: bonds (distance) C4'-P energy: -127.078 bonds (distance) P-C4' energy: -124.482 flat angles C4'-P-C4' energy: -137.428 flat angles P-C4'-P energy: -85.605 tors. eta vs tors. theta energy: -131.556 Dist. restrs. and SS energy: -184.682 (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: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1765.252658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.252658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.993628 (E_RNA) where: Base-Base interactions energy: -1027.712 where: short stacking energy: -476.841 Base-Backbone interact. energy: -2.253 local terms energy: -576.028416 where: bonds (distance) C4'-P energy: -106.619 bonds (distance) P-C4' energy: -116.725 flat angles C4'-P-C4' energy: -141.040 flat angles P-C4'-P energy: -93.205 tors. eta vs tors. theta energy: -118.440 Dist. restrs. and SS energy: -159.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1556.091084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.091084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.285419 (E_RNA) where: Base-Base interactions energy: -836.270 where: short stacking energy: -409.930 Base-Backbone interact. energy: -4.632 local terms energy: -534.382819 where: bonds (distance) C4'-P energy: -119.419 bonds (distance) P-C4' energy: -140.669 flat angles C4'-P-C4' energy: -130.500 flat angles P-C4'-P energy: -66.526 tors. eta vs tors. theta energy: -77.269 Dist. restrs. and SS energy: -180.806 (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: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1345.858169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.858169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.746082 (E_RNA) where: Base-Base interactions energy: -688.109 where: short stacking energy: -317.184 Base-Backbone interact. energy: -2.199 local terms energy: -468.438555 where: bonds (distance) C4'-P energy: -110.585 bonds (distance) P-C4' energy: -114.864 flat angles C4'-P-C4' energy: -128.073 flat angles P-C4'-P energy: -68.187 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: -187.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1269.267516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.267516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.144679 (E_RNA) where: Base-Base interactions energy: -650.282 where: short stacking energy: -299.449 Base-Backbone interact. energy: 1.107 local terms energy: -441.970403 where: bonds (distance) C4'-P energy: -109.352 bonds (distance) P-C4' energy: -135.066 flat angles C4'-P-C4' energy: -106.639 flat angles P-C4'-P energy: -64.426 tors. eta vs tors. theta energy: -26.487 Dist. restrs. and SS energy: -178.123 (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: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1172.031423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.031423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.991533 (E_RNA) where: Base-Base interactions energy: -578.611 where: short stacking energy: -273.702 Base-Backbone interact. energy: -2.017 local terms energy: -418.363637 where: bonds (distance) C4'-P energy: -105.612 bonds (distance) P-C4' energy: -114.936 flat angles C4'-P-C4' energy: -98.782 flat angles P-C4'-P energy: -81.019 tors. eta vs tors. theta energy: -18.015 Dist. restrs. and SS energy: -173.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -2537.163853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.163853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.815138 (E_RNA) where: Base-Base interactions energy: -1563.911 where: short stacking energy: -748.797 Base-Backbone interact. energy: -1.479 local terms energy: -800.424973 where: bonds (distance) C4'-P energy: -142.392 bonds (distance) P-C4' energy: -137.597 flat angles C4'-P-C4' energy: -167.115 flat angles P-C4'-P energy: -116.924 tors. eta vs tors. theta energy: -236.396 Dist. restrs. and SS energy: -171.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -2299.839306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.839306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.121224 (E_RNA) where: Base-Base interactions energy: -1374.806 where: short stacking energy: -639.611 Base-Backbone interact. energy: -3.285 local terms energy: -743.030148 where: bonds (distance) C4'-P energy: -147.092 bonds (distance) P-C4' energy: -150.364 flat angles C4'-P-C4' energy: -151.296 flat angles P-C4'-P energy: -105.854 tors. eta vs tors. theta energy: -188.425 Dist. restrs. and SS energy: -178.718 (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: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -2110.721405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.721405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.188244 (E_RNA) where: Base-Base interactions energy: -1248.922 where: short stacking energy: -566.385 Base-Backbone interact. energy: 0.620 local terms energy: -689.886501 where: bonds (distance) C4'-P energy: -135.888 bonds (distance) P-C4' energy: -154.086 flat angles C4'-P-C4' energy: -154.446 flat angles P-C4'-P energy: -97.321 tors. eta vs tors. theta energy: -148.146 Dist. restrs. and SS energy: -172.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -2069.032689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.032689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.159123 (E_RNA) where: Base-Base interactions energy: -1203.634 where: short stacking energy: -579.455 Base-Backbone interact. energy: -0.410 local terms energy: -669.114566 where: bonds (distance) C4'-P energy: -122.320 bonds (distance) P-C4' energy: -134.140 flat angles C4'-P-C4' energy: -148.306 flat angles P-C4'-P energy: -107.277 tors. eta vs tors. theta energy: -157.072 Dist. restrs. and SS energy: -195.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1912.061573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.061573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.398260 (E_RNA) where: Base-Base interactions energy: -1078.015 where: short stacking energy: -494.501 Base-Backbone interact. energy: -1.804 local terms energy: -645.579691 where: bonds (distance) C4'-P energy: -118.307 bonds (distance) P-C4' energy: -123.233 flat angles C4'-P-C4' energy: -159.683 flat angles P-C4'-P energy: -97.911 tors. eta vs tors. theta energy: -146.447 Dist. restrs. and SS energy: -186.663 (S_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: 205 Temperature: 1.150000 Total energy: -1884.822212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.822212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.194867 (E_RNA) where: Base-Base interactions energy: -1113.288 where: short stacking energy: -528.017 Base-Backbone interact. energy: -3.439 local terms energy: -607.467325 where: bonds (distance) C4'-P energy: -108.453 bonds (distance) P-C4' energy: -127.017 flat angles C4'-P-C4' energy: -150.017 flat angles P-C4'-P energy: -94.024 tors. eta vs tors. theta energy: -127.957 Dist. restrs. and SS energy: -160.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1559.630438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.630438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.196051 (E_RNA) where: Base-Base interactions energy: -833.394 where: short stacking energy: -382.926 Base-Backbone interact. energy: 3.475 local terms energy: -548.276951 where: bonds (distance) C4'-P energy: -113.235 bonds (distance) P-C4' energy: -122.469 flat angles C4'-P-C4' energy: -133.427 flat angles P-C4'-P energy: -92.374 tors. eta vs tors. theta energy: -86.773 Dist. restrs. and SS energy: -181.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1273.958737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.958737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.887419 (E_RNA) where: Base-Base interactions energy: -628.167 where: short stacking energy: -297.303 Base-Backbone interact. energy: 0.055 local terms energy: -454.775767 where: bonds (distance) C4'-P energy: -106.550 bonds (distance) P-C4' energy: -118.003 flat angles C4'-P-C4' energy: -112.757 flat angles P-C4'-P energy: -74.238 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: -191.071 (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: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1302.772686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.772686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.911363 (E_RNA) where: Base-Base interactions energy: -671.848 where: short stacking energy: -299.965 Base-Backbone interact. energy: -2.248 local terms energy: -444.815293 where: bonds (distance) C4'-P energy: -118.427 bonds (distance) P-C4' energy: -124.391 flat angles C4'-P-C4' energy: -122.789 flat angles P-C4'-P energy: -63.328 tors. eta vs tors. theta energy: -15.880 Dist. restrs. and SS energy: -183.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1157.503461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.503461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.649084 (E_RNA) where: Base-Base interactions energy: -592.614 where: short stacking energy: -247.715 Base-Backbone interact. energy: 3.583 local terms energy: -390.617835 where: bonds (distance) C4'-P energy: -97.686 bonds (distance) P-C4' energy: -122.687 flat angles C4'-P-C4' energy: -110.945 flat angles P-C4'-P energy: -57.358 tors. eta vs tors. theta energy: -1.942 Dist. restrs. and SS energy: -177.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -2525.784270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.784270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.564850 (E_RNA) where: Base-Base interactions energy: -1544.917 where: short stacking energy: -763.416 Base-Backbone interact. energy: -0.215 local terms energy: -811.432689 where: bonds (distance) C4'-P energy: -132.629 bonds (distance) P-C4' energy: -147.892 flat angles C4'-P-C4' energy: -173.194 flat angles P-C4'-P energy: -115.602 tors. eta vs tors. theta energy: -242.116 Dist. restrs. and SS energy: -169.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -2318.995142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.995142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.345084 (E_RNA) where: Base-Base interactions energy: -1384.081 where: short stacking energy: -647.299 Base-Backbone interact. energy: 5.137 local terms energy: -752.401302 where: bonds (distance) C4'-P energy: -131.919 bonds (distance) P-C4' energy: -145.011 flat angles C4'-P-C4' energy: -167.530 flat angles P-C4'-P energy: -101.138 tors. eta vs tors. theta energy: -206.803 Dist. restrs. and SS energy: -187.650 (S_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: 206 Temperature: 1.000000 Total energy: -2131.789662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.789662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.359719 (E_RNA) where: Base-Base interactions energy: -1299.202 where: short stacking energy: -612.575 Base-Backbone interact. energy: -2.379 local terms energy: -665.778465 where: bonds (distance) C4'-P energy: -120.964 bonds (distance) P-C4' energy: -134.121 flat angles C4'-P-C4' energy: -152.269 flat angles P-C4'-P energy: -93.891 tors. eta vs tors. theta energy: -164.532 Dist. restrs. and SS energy: -164.430 (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: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -2051.883025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.883025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.962369 (E_RNA) where: Base-Base interactions energy: -1209.797 where: short stacking energy: -548.240 Base-Backbone interact. energy: -2.269 local terms energy: -655.896215 where: bonds (distance) C4'-P energy: -129.456 bonds (distance) P-C4' energy: -128.770 flat angles C4'-P-C4' energy: -148.327 flat angles P-C4'-P energy: -95.240 tors. eta vs tors. theta energy: -154.103 Dist. restrs. and SS energy: -183.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1941.796349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.796349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.698672 (E_RNA) where: Base-Base interactions energy: -1111.766 where: short stacking energy: -529.742 Base-Backbone interact. energy: -2.517 local terms energy: -642.415482 where: bonds (distance) C4'-P energy: -124.174 bonds (distance) P-C4' energy: -144.216 flat angles C4'-P-C4' energy: -140.417 flat angles P-C4'-P energy: -98.019 tors. eta vs tors. theta energy: -135.590 Dist. restrs. and SS energy: -185.098 (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: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1782.658110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.658110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.624846 (E_RNA) where: Base-Base interactions energy: -1031.270 where: short stacking energy: -471.717 Base-Backbone interact. energy: -1.562 local terms energy: -598.792587 where: bonds (distance) C4'-P energy: -125.450 bonds (distance) P-C4' energy: -126.488 flat angles C4'-P-C4' energy: -120.559 flat angles P-C4'-P energy: -95.293 tors. eta vs tors. theta energy: -131.003 Dist. restrs. and SS energy: -151.033 (S_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: 206 Temperature: 1.200000 Total energy: -1566.841800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.841800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.167740 (E_RNA) where: Base-Base interactions energy: -852.947 where: short stacking energy: -386.219 Base-Backbone interact. energy: -3.751 local terms energy: -537.469691 where: bonds (distance) C4'-P energy: -139.499 bonds (distance) P-C4' energy: -121.354 flat angles C4'-P-C4' energy: -126.775 flat angles P-C4'-P energy: -76.064 tors. eta vs tors. theta energy: -73.778 Dist. restrs. and SS energy: -172.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1286.723023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.723023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.957935 (E_RNA) where: Base-Base interactions energy: -610.463 where: short stacking energy: -269.809 Base-Backbone interact. energy: 2.367 local terms energy: -492.862155 where: bonds (distance) C4'-P energy: -123.793 bonds (distance) P-C4' energy: -144.348 flat angles C4'-P-C4' energy: -111.186 flat angles P-C4'-P energy: -84.671 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: -185.765 (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: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1231.748819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.748819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.054393 (E_RNA) where: Base-Base interactions energy: -632.205 where: short stacking energy: -312.987 Base-Backbone interact. energy: -3.005 local terms energy: -426.844698 where: bonds (distance) C4'-P energy: -103.204 bonds (distance) P-C4' energy: -130.470 flat angles C4'-P-C4' energy: -108.323 flat angles P-C4'-P energy: -43.917 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: -169.694 (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: 206 Temperature: 1.350000 Total energy: -1147.043001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.043001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.692107 (E_RNA) where: Base-Base interactions energy: -580.744 where: short stacking energy: -261.973 Base-Backbone interact. energy: 1.941 local terms energy: -383.888995 where: bonds (distance) C4'-P energy: -110.039 bonds (distance) P-C4' energy: -103.431 flat angles C4'-P-C4' energy: -94.389 flat angles P-C4'-P energy: -74.526 tors. eta vs tors. theta energy: -1.505 Dist. restrs. and SS energy: -184.351 (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: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -2506.705573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.705573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.725035 (E_RNA) where: Base-Base interactions energy: -1543.423 where: short stacking energy: -743.770 Base-Backbone interact. energy: -1.209 local terms energy: -787.093541 where: bonds (distance) C4'-P energy: -151.321 bonds (distance) P-C4' energy: -132.793 flat angles C4'-P-C4' energy: -161.085 flat angles P-C4'-P energy: -112.408 tors. eta vs tors. theta energy: -229.486 Dist. restrs. and SS energy: -174.981 (S_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: -2326.974186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.974186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.552252 (E_RNA) where: Base-Base interactions energy: -1416.229 where: short stacking energy: -669.328 Base-Backbone interact. energy: -3.615 local terms energy: -727.708868 where: bonds (distance) C4'-P energy: -151.183 bonds (distance) P-C4' energy: -125.662 flat angles C4'-P-C4' energy: -152.219 flat angles P-C4'-P energy: -100.084 tors. eta vs tors. theta energy: -198.561 Dist. restrs. and SS energy: -179.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -2171.885441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.885441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.652268 (E_RNA) where: Base-Base interactions energy: -1280.818 where: short stacking energy: -622.502 Base-Backbone interact. energy: -2.336 local terms energy: -724.498677 where: bonds (distance) C4'-P energy: -128.121 bonds (distance) P-C4' energy: -140.491 flat angles C4'-P-C4' energy: -154.677 flat angles P-C4'-P energy: -121.346 tors. eta vs tors. theta energy: -179.863 Dist. restrs. and SS energy: -164.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -2101.133416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.133416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.377171 (E_RNA) where: Base-Base interactions energy: -1256.007 where: short stacking energy: -577.495 Base-Backbone interact. energy: 4.877 local terms energy: -672.247409 where: bonds (distance) C4'-P energy: -137.668 bonds (distance) P-C4' energy: -145.582 flat angles C4'-P-C4' energy: -142.998 flat angles P-C4'-P energy: -89.004 tors. eta vs tors. theta energy: -156.996 Dist. restrs. and SS energy: -177.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1965.162386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.162386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.595580 (E_RNA) where: Base-Base interactions energy: -1122.832 where: short stacking energy: -532.692 Base-Backbone interact. energy: -1.102 local terms energy: -662.661360 where: bonds (distance) C4'-P energy: -122.948 bonds (distance) P-C4' energy: -132.536 flat angles C4'-P-C4' energy: -149.972 flat angles P-C4'-P energy: -97.870 tors. eta vs tors. theta energy: -159.336 Dist. restrs. and SS energy: -178.567 (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: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1866.326428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.326428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.094470 (E_RNA) where: Base-Base interactions energy: -1080.086 where: short stacking energy: -484.388 Base-Backbone interact. energy: -0.971 local terms energy: -620.037406 where: bonds (distance) C4'-P energy: -125.119 bonds (distance) P-C4' energy: -132.541 flat angles C4'-P-C4' energy: -139.846 flat angles P-C4'-P energy: -92.863 tors. eta vs tors. theta energy: -129.669 Dist. restrs. and SS energy: -165.232 (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: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1549.245765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.245765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.339271 (E_RNA) where: Base-Base interactions energy: -798.264 where: short stacking energy: -375.866 Base-Backbone interact. energy: -1.491 local terms energy: -559.584240 where: bonds (distance) C4'-P energy: -123.175 bonds (distance) P-C4' energy: -124.485 flat angles C4'-P-C4' energy: -139.765 flat angles P-C4'-P energy: -92.539 tors. eta vs tors. theta energy: -79.619 Dist. restrs. and SS energy: -189.906 (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: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1320.150506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.150506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.632053 (E_RNA) where: Base-Base interactions energy: -657.700 where: short stacking energy: -290.563 Base-Backbone interact. energy: -3.070 local terms energy: -470.862734 where: bonds (distance) C4'-P energy: -112.342 bonds (distance) P-C4' energy: -132.591 flat angles C4'-P-C4' energy: -120.470 flat angles P-C4'-P energy: -69.559 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: -188.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1317.286426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.286426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.669758 (E_RNA) where: Base-Base interactions energy: -718.773 where: short stacking energy: -320.604 Base-Backbone interact. energy: -2.615 local terms energy: -421.281284 where: bonds (distance) C4'-P energy: -124.031 bonds (distance) P-C4' energy: -108.229 flat angles C4'-P-C4' energy: -102.461 flat angles P-C4'-P energy: -69.398 tors. eta vs tors. theta energy: -17.162 Dist. restrs. and SS energy: -174.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1185.877928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.877928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.622471 (E_RNA) where: Base-Base interactions energy: -611.003 where: short stacking energy: -292.308 Base-Backbone interact. energy: -2.184 local terms energy: -387.435501 where: bonds (distance) C4'-P energy: -96.257 bonds (distance) P-C4' energy: -110.583 flat angles C4'-P-C4' energy: -89.535 flat angles P-C4'-P energy: -62.508 tors. eta vs tors. theta energy: -28.553 Dist. restrs. and SS energy: -185.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -2491.853377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.853377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.096607 (E_RNA) where: Base-Base interactions energy: -1495.624 where: short stacking energy: -730.586 Base-Backbone interact. energy: -2.560 local terms energy: -823.912550 where: bonds (distance) C4'-P energy: -149.755 bonds (distance) P-C4' energy: -146.246 flat angles C4'-P-C4' energy: -181.687 flat angles P-C4'-P energy: -115.768 tors. eta vs tors. theta energy: -230.457 Dist. restrs. and SS energy: -169.757 (S_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: -2301.323379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.323379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.919687 (E_RNA) where: Base-Base interactions energy: -1395.903 where: short stacking energy: -656.928 Base-Backbone interact. energy: -3.915 local terms energy: -720.102404 where: bonds (distance) C4'-P energy: -139.174 bonds (distance) P-C4' energy: -121.466 flat angles C4'-P-C4' energy: -158.723 flat angles P-C4'-P energy: -106.431 tors. eta vs tors. theta energy: -194.308 Dist. restrs. and SS energy: -181.404 (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: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -2158.588700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.588700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.712266 (E_RNA) where: Base-Base interactions energy: -1296.632 where: short stacking energy: -574.501 Base-Backbone interact. energy: -3.882 local terms energy: -693.197693 where: bonds (distance) C4'-P energy: -142.819 bonds (distance) P-C4' energy: -131.027 flat angles C4'-P-C4' energy: -157.823 flat angles P-C4'-P energy: -92.757 tors. eta vs tors. theta energy: -168.771 Dist. restrs. and SS energy: -164.876 (S_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: 208 Temperature: 1.050000 Total energy: -2010.231806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.231806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.865265 (E_RNA) where: Base-Base interactions energy: -1178.230 where: short stacking energy: -557.666 Base-Backbone interact. energy: -1.811 local terms energy: -637.825043 where: bonds (distance) C4'-P energy: -115.938 bonds (distance) P-C4' energy: -128.681 flat angles C4'-P-C4' energy: -149.471 flat angles P-C4'-P energy: -97.313 tors. eta vs tors. theta energy: -146.421 Dist. restrs. and SS energy: -192.367 (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: 208 Temperature: 1.100000 Total energy: -1969.270519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.270519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.596126 (E_RNA) where: Base-Base interactions energy: -1128.437 where: short stacking energy: -543.616 Base-Backbone interact. energy: -3.063 local terms energy: -660.095923 where: bonds (distance) C4'-P energy: -130.969 bonds (distance) P-C4' energy: -139.276 flat angles C4'-P-C4' energy: -142.954 flat angles P-C4'-P energy: -85.959 tors. eta vs tors. theta energy: -160.938 Dist. restrs. and SS energy: -177.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1877.016359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.016359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.678354 (E_RNA) where: Base-Base interactions energy: -1069.194 where: short stacking energy: -510.274 Base-Backbone interact. energy: 4.767 local terms energy: -645.251500 where: bonds (distance) C4'-P energy: -120.245 bonds (distance) P-C4' energy: -146.766 flat angles C4'-P-C4' energy: -143.209 flat angles P-C4'-P energy: -89.297 tors. eta vs tors. theta energy: -145.735 Dist. restrs. and SS energy: -167.338 (S_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: 208 Temperature: 1.200000 Total energy: -1507.476261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.476261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.164782 (E_RNA) where: Base-Base interactions energy: -828.765 where: short stacking energy: -404.055 Base-Backbone interact. energy: -0.302 local terms energy: -496.098423 where: bonds (distance) C4'-P energy: -83.061 bonds (distance) P-C4' energy: -130.577 flat angles C4'-P-C4' energy: -125.944 flat angles P-C4'-P energy: -72.330 tors. eta vs tors. theta energy: -84.186 Dist. restrs. and SS energy: -182.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1267.133835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.133835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.417265 (E_RNA) where: Base-Base interactions energy: -664.430 where: short stacking energy: -312.232 Base-Backbone interact. energy: 1.157 local terms energy: -422.144023 where: bonds (distance) C4'-P energy: -92.629 bonds (distance) P-C4' energy: -124.231 flat angles C4'-P-C4' energy: -105.429 flat angles P-C4'-P energy: -76.212 tors. eta vs tors. theta energy: -23.642 Dist. restrs. and SS energy: -181.717 (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: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1312.127703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.127703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.121228 (E_RNA) where: Base-Base interactions energy: -685.620 where: short stacking energy: -334.633 Base-Backbone interact. energy: 5.373 local terms energy: -455.873613 where: bonds (distance) C4'-P energy: -122.503 bonds (distance) P-C4' energy: -114.452 flat angles C4'-P-C4' energy: -97.487 flat angles P-C4'-P energy: -67.505 tors. eta vs tors. theta energy: -53.927 Dist. restrs. and SS energy: -176.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1151.794355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.794355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.395500 (E_RNA) where: Base-Base interactions energy: -582.715 where: short stacking energy: -273.762 Base-Backbone interact. energy: 4.770 local terms energy: -398.450825 where: bonds (distance) C4'-P energy: -97.654 bonds (distance) P-C4' energy: -118.711 flat angles C4'-P-C4' energy: -97.375 flat angles P-C4'-P energy: -69.119 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: -175.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -2503.167330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.167330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.607850 (E_RNA) where: Base-Base interactions energy: -1547.880 where: short stacking energy: -760.453 Base-Backbone interact. energy: -1.035 local terms energy: -784.692767 where: bonds (distance) C4'-P energy: -116.140 bonds (distance) P-C4' energy: -151.253 flat angles C4'-P-C4' energy: -168.930 flat angles P-C4'-P energy: -124.477 tors. eta vs tors. theta energy: -223.892 Dist. restrs. and SS energy: -169.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -2330.525317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.525317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.196225 (E_RNA) where: Base-Base interactions energy: -1390.780 where: short stacking energy: -638.040 Base-Backbone interact. energy: -0.587 local terms energy: -757.828582 where: bonds (distance) C4'-P energy: -154.379 bonds (distance) P-C4' energy: -135.126 flat angles C4'-P-C4' energy: -163.922 flat angles P-C4'-P energy: -102.021 tors. eta vs tors. theta energy: -202.380 Dist. restrs. and SS energy: -181.329 (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: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -2222.990588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.990588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.731313 (E_RNA) where: Base-Base interactions energy: -1348.843 where: short stacking energy: -626.285 Base-Backbone interact. energy: -1.616 local terms energy: -708.272114 where: bonds (distance) C4'-P energy: -118.792 bonds (distance) P-C4' energy: -132.229 flat angles C4'-P-C4' energy: -156.936 flat angles P-C4'-P energy: -110.055 tors. eta vs tors. theta energy: -190.259 Dist. restrs. and SS energy: -164.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -2028.808781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.808781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.400568 (E_RNA) where: Base-Base interactions energy: -1172.546 where: short stacking energy: -539.342 Base-Backbone interact. energy: -2.416 local terms energy: -669.438989 where: bonds (distance) C4'-P energy: -118.308 bonds (distance) P-C4' energy: -144.686 flat angles C4'-P-C4' energy: -153.131 flat angles P-C4'-P energy: -90.860 tors. eta vs tors. theta energy: -162.453 Dist. restrs. and SS energy: -184.408 (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: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1990.847031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.847031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.546715 (E_RNA) where: Base-Base interactions energy: -1163.618 where: short stacking energy: -535.098 Base-Backbone interact. energy: 1.683 local terms energy: -641.611133 where: bonds (distance) C4'-P energy: -123.387 bonds (distance) P-C4' energy: -141.343 flat angles C4'-P-C4' energy: -149.301 flat angles P-C4'-P energy: -85.778 tors. eta vs tors. theta energy: -141.802 Dist. restrs. and SS energy: -187.300 (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: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1866.045630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.045630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.681212 (E_RNA) where: Base-Base interactions energy: -1102.608 where: short stacking energy: -475.648 Base-Backbone interact. energy: -1.514 local terms energy: -594.558542 where: bonds (distance) C4'-P energy: -123.519 bonds (distance) P-C4' energy: -119.568 flat angles C4'-P-C4' energy: -147.231 flat angles P-C4'-P energy: -80.609 tors. eta vs tors. theta energy: -123.632 Dist. restrs. and SS energy: -167.364 (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: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1570.657950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.657950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.129138 (E_RNA) where: Base-Base interactions energy: -842.659 where: short stacking energy: -402.674 Base-Backbone interact. energy: -0.121 local terms energy: -546.348955 where: bonds (distance) C4'-P energy: -117.764 bonds (distance) P-C4' energy: -141.106 flat angles C4'-P-C4' energy: -136.451 flat angles P-C4'-P energy: -65.386 tors. eta vs tors. theta energy: -85.642 Dist. restrs. and SS energy: -181.529 (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: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1358.324160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.324160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.713182 (E_RNA) where: Base-Base interactions energy: -704.782 where: short stacking energy: -321.335 Base-Backbone interact. energy: 3.925 local terms energy: -485.856294 where: bonds (distance) C4'-P energy: -120.467 bonds (distance) P-C4' energy: -120.165 flat angles C4'-P-C4' energy: -119.208 flat angles P-C4'-P energy: -69.969 tors. eta vs tors. theta energy: -56.047 Dist. restrs. and SS energy: -171.611 (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: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1242.346042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.346042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.803121 (E_RNA) where: Base-Base interactions energy: -661.812 where: short stacking energy: -297.033 Base-Backbone interact. energy: 2.298 local terms energy: -400.288875 where: bonds (distance) C4'-P energy: -103.642 bonds (distance) P-C4' energy: -118.373 flat angles C4'-P-C4' energy: -98.995 flat angles P-C4'-P energy: -51.488 tors. eta vs tors. theta energy: -27.791 Dist. restrs. and SS energy: -182.543 (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: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1169.828477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.828477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.139157 (E_RNA) where: Base-Base interactions energy: -566.332 where: short stacking energy: -296.455 Base-Backbone interact. energy: -1.626 local terms energy: -423.180711 where: bonds (distance) C4'-P energy: -105.623 bonds (distance) P-C4' energy: -127.190 flat angles C4'-P-C4' energy: -102.125 flat angles P-C4'-P energy: -65.134 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: -178.689 (S_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: 210 Temperature: 0.900000 Total energy: -2520.578271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.578271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.132881 (E_RNA) where: Base-Base interactions energy: -1505.141 where: short stacking energy: -753.044 Base-Backbone interact. energy: -2.774 local terms energy: -832.218351 where: bonds (distance) C4'-P energy: -157.774 bonds (distance) P-C4' energy: -143.528 flat angles C4'-P-C4' energy: -174.397 flat angles P-C4'-P energy: -120.488 tors. eta vs tors. theta energy: -236.031 Dist. restrs. and SS energy: -180.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -2350.219197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.219197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.404774 (E_RNA) where: Base-Base interactions energy: -1421.068 where: short stacking energy: -664.100 Base-Backbone interact. energy: -5.321 local terms energy: -744.015206 where: bonds (distance) C4'-P energy: -149.460 bonds (distance) P-C4' energy: -137.420 flat angles C4'-P-C4' energy: -159.687 flat angles P-C4'-P energy: -102.357 tors. eta vs tors. theta energy: -195.092 Dist. restrs. and SS energy: -179.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -2265.091392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.091392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.457698 (E_RNA) where: Base-Base interactions energy: -1360.026 where: short stacking energy: -643.435 Base-Backbone interact. energy: -2.397 local terms energy: -734.035310 where: bonds (distance) C4'-P energy: -141.929 bonds (distance) P-C4' energy: -136.127 flat angles C4'-P-C4' energy: -153.573 flat angles P-C4'-P energy: -102.753 tors. eta vs tors. theta energy: -199.653 Dist. restrs. and SS energy: -168.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -2020.270168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.270168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.504998 (E_RNA) where: Base-Base interactions energy: -1180.441 where: short stacking energy: -552.325 Base-Backbone interact. energy: -1.283 local terms energy: -650.781015 where: bonds (distance) C4'-P energy: -128.549 bonds (distance) P-C4' energy: -154.621 flat angles C4'-P-C4' energy: -142.573 flat angles P-C4'-P energy: -75.506 tors. eta vs tors. theta energy: -149.532 Dist. restrs. and SS energy: -187.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1968.540921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.540921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.389589 (E_RNA) where: Base-Base interactions energy: -1142.656 where: short stacking energy: -540.911 Base-Backbone interact. energy: -0.599 local terms energy: -655.134476 where: bonds (distance) C4'-P energy: -126.424 bonds (distance) P-C4' energy: -147.577 flat angles C4'-P-C4' energy: -142.590 flat angles P-C4'-P energy: -98.803 tors. eta vs tors. theta energy: -139.741 Dist. restrs. and SS energy: -170.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1938.887035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.887035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.459188 (E_RNA) where: Base-Base interactions energy: -1137.368 where: short stacking energy: -507.944 Base-Backbone interact. energy: 4.270 local terms energy: -616.360540 where: bonds (distance) C4'-P energy: -118.739 bonds (distance) P-C4' energy: -111.445 flat angles C4'-P-C4' energy: -139.691 flat angles P-C4'-P energy: -95.432 tors. eta vs tors. theta energy: -151.055 Dist. restrs. and SS energy: -189.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1554.802427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.802427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.708770 (E_RNA) where: Base-Base interactions energy: -863.260 where: short stacking energy: -411.170 Base-Backbone interact. energy: 2.352 local terms energy: -511.801471 where: bonds (distance) C4'-P energy: -107.534 bonds (distance) P-C4' energy: -136.829 flat angles C4'-P-C4' energy: -106.941 flat angles P-C4'-P energy: -81.960 tors. eta vs tors. theta energy: -78.538 Dist. restrs. and SS energy: -182.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1328.978282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.978282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.975793 (E_RNA) where: Base-Base interactions energy: -662.486 where: short stacking energy: -302.220 Base-Backbone interact. energy: -2.441 local terms energy: -493.049012 where: bonds (distance) C4'-P energy: -110.386 bonds (distance) P-C4' energy: -117.726 flat angles C4'-P-C4' energy: -131.033 flat angles P-C4'-P energy: -87.493 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: -171.002 (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: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1239.595235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.595235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.622611 (E_RNA) where: Base-Base interactions energy: -628.371 where: short stacking energy: -286.540 Base-Backbone interact. energy: 1.617 local terms energy: -432.868713 where: bonds (distance) C4'-P energy: -123.451 bonds (distance) P-C4' energy: -124.535 flat angles C4'-P-C4' energy: -112.647 flat angles P-C4'-P energy: -54.511 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: -179.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1180.082652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.082652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.130718 (E_RNA) where: Base-Base interactions energy: -577.505 where: short stacking energy: -279.479 Base-Backbone interact. energy: 7.015 local terms energy: -430.640447 where: bonds (distance) C4'-P energy: -123.343 bonds (distance) P-C4' energy: -111.381 flat angles C4'-P-C4' energy: -110.631 flat angles P-C4'-P energy: -65.793 tors. eta vs tors. theta energy: -19.493 Dist. restrs. and SS energy: -178.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -2504.531586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.531586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.313989 (E_RNA) where: Base-Base interactions energy: -1527.024 where: short stacking energy: -734.025 Base-Backbone interact. energy: -2.865 local terms energy: -803.424964 where: bonds (distance) C4'-P energy: -160.410 bonds (distance) P-C4' energy: -144.823 flat angles C4'-P-C4' energy: -161.519 flat angles P-C4'-P energy: -105.405 tors. eta vs tors. theta energy: -231.268 Dist. restrs. and SS energy: -171.218 (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: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -2331.360515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.360515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.682043 (E_RNA) where: Base-Base interactions energy: -1403.388 where: short stacking energy: -643.450 Base-Backbone interact. energy: -5.416 local terms energy: -736.878349 where: bonds (distance) C4'-P energy: -143.694 bonds (distance) P-C4' energy: -150.798 flat angles C4'-P-C4' energy: -149.879 flat angles P-C4'-P energy: -102.459 tors. eta vs tors. theta energy: -190.048 Dist. restrs. and SS energy: -185.678 (S_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: 211 Temperature: 1.000000 Total energy: -2200.685722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.685722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.303088 (E_RNA) where: Base-Base interactions energy: -1300.173 where: short stacking energy: -621.142 Base-Backbone interact. energy: -2.924 local terms energy: -723.205697 where: bonds (distance) C4'-P energy: -143.895 bonds (distance) P-C4' energy: -145.378 flat angles C4'-P-C4' energy: -162.243 flat angles P-C4'-P energy: -93.625 tors. eta vs tors. theta energy: -178.064 Dist. restrs. and SS energy: -174.383 (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: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -2025.336769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.336769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.867629 (E_RNA) where: Base-Base interactions energy: -1185.404 where: short stacking energy: -561.665 Base-Backbone interact. energy: 0.045 local terms energy: -649.509261 where: bonds (distance) C4'-P energy: -138.767 bonds (distance) P-C4' energy: -138.115 flat angles C4'-P-C4' energy: -122.836 flat angles P-C4'-P energy: -96.868 tors. eta vs tors. theta energy: -152.923 Dist. restrs. and SS energy: -190.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1937.618247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.618247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.330177 (E_RNA) where: Base-Base interactions energy: -1135.886 where: short stacking energy: -529.843 Base-Backbone interact. energy: -0.506 local terms energy: -630.937829 where: bonds (distance) C4'-P energy: -116.877 bonds (distance) P-C4' energy: -133.432 flat angles C4'-P-C4' energy: -152.029 flat angles P-C4'-P energy: -90.736 tors. eta vs tors. theta energy: -137.864 Dist. restrs. and SS energy: -170.288 (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: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1856.636177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.636177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.120311 (E_RNA) where: Base-Base interactions energy: -1063.426 where: short stacking energy: -459.174 Base-Backbone interact. energy: 4.219 local terms energy: -608.913362 where: bonds (distance) C4'-P energy: -124.945 bonds (distance) P-C4' energy: -135.077 flat angles C4'-P-C4' energy: -153.254 flat angles P-C4'-P energy: -80.592 tors. eta vs tors. theta energy: -115.045 Dist. restrs. and SS energy: -188.516 (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: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1641.037321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.037321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.696742 (E_RNA) where: Base-Base interactions energy: -919.581 where: short stacking energy: -419.138 Base-Backbone interact. energy: -0.115 local terms energy: -535.000781 where: bonds (distance) C4'-P energy: -93.302 bonds (distance) P-C4' energy: -126.192 flat angles C4'-P-C4' energy: -135.242 flat angles P-C4'-P energy: -74.513 tors. eta vs tors. theta energy: -105.752 Dist. restrs. and SS energy: -186.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1355.883671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.883671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.196215 (E_RNA) where: Base-Base interactions energy: -732.228 where: short stacking energy: -323.889 Base-Backbone interact. energy: -1.547 local terms energy: -441.421343 where: bonds (distance) C4'-P energy: -116.759 bonds (distance) P-C4' energy: -100.591 flat angles C4'-P-C4' energy: -124.239 flat angles P-C4'-P energy: -58.158 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: -180.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1298.619571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.619571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.295601 (E_RNA) where: Base-Base interactions energy: -665.893 where: short stacking energy: -342.408 Base-Backbone interact. energy: -2.333 local terms energy: -459.070116 where: bonds (distance) C4'-P energy: -117.118 bonds (distance) P-C4' energy: -135.764 flat angles C4'-P-C4' energy: -101.056 flat angles P-C4'-P energy: -54.997 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: -171.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1162.202897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.202897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.194200 (E_RNA) where: Base-Base interactions energy: -558.911 where: short stacking energy: -246.503 Base-Backbone interact. energy: 1.754 local terms energy: -416.037719 where: bonds (distance) C4'-P energy: -114.491 bonds (distance) P-C4' energy: -130.150 flat angles C4'-P-C4' energy: -110.890 flat angles P-C4'-P energy: -50.506 tors. eta vs tors. theta energy: -10.001 Dist. restrs. and SS energy: -189.009 (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: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -2483.991824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.991824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.130040 (E_RNA) where: Base-Base interactions energy: -1513.543 where: short stacking energy: -702.028 Base-Backbone interact. energy: -1.681 local terms energy: -792.906371 where: bonds (distance) C4'-P energy: -141.049 bonds (distance) P-C4' energy: -149.917 flat angles C4'-P-C4' energy: -163.963 flat angles P-C4'-P energy: -110.411 tors. eta vs tors. theta energy: -227.567 Dist. restrs. and SS energy: -175.862 (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: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -2291.302013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.302013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.048830 (E_RNA) where: Base-Base interactions energy: -1383.065 where: short stacking energy: -639.088 Base-Backbone interact. energy: -3.276 local terms energy: -729.707402 where: bonds (distance) C4'-P energy: -157.907 bonds (distance) P-C4' energy: -136.984 flat angles C4'-P-C4' energy: -150.738 flat angles P-C4'-P energy: -110.087 tors. eta vs tors. theta energy: -173.991 Dist. restrs. and SS energy: -175.253 (S_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: 212 Temperature: 1.000000 Total energy: -2213.343029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.343029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.080766 (E_RNA) where: Base-Base interactions energy: -1336.197 where: short stacking energy: -619.225 Base-Backbone interact. energy: -4.099 local terms energy: -703.784351 where: bonds (distance) C4'-P energy: -142.111 bonds (distance) P-C4' energy: -132.517 flat angles C4'-P-C4' energy: -151.420 flat angles P-C4'-P energy: -94.533 tors. eta vs tors. theta energy: -183.202 Dist. restrs. and SS energy: -169.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -2038.242974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.242974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.403705 (E_RNA) where: Base-Base interactions energy: -1186.018 where: short stacking energy: -559.706 Base-Backbone interact. energy: 1.186 local terms energy: -671.571877 where: bonds (distance) C4'-P energy: -136.104 bonds (distance) P-C4' energy: -139.803 flat angles C4'-P-C4' energy: -149.894 flat angles P-C4'-P energy: -92.178 tors. eta vs tors. theta energy: -153.593 Dist. restrs. and SS energy: -181.839 (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: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1968.228393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.228393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.511183 (E_RNA) where: Base-Base interactions energy: -1152.846 where: short stacking energy: -516.406 Base-Backbone interact. energy: -1.368 local terms energy: -654.297018 where: bonds (distance) C4'-P energy: -114.548 bonds (distance) P-C4' energy: -136.123 flat angles C4'-P-C4' energy: -137.467 flat angles P-C4'-P energy: -112.382 tors. eta vs tors. theta energy: -153.778 Dist. restrs. and SS energy: -159.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1870.121445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.121445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.896348 (E_RNA) where: Base-Base interactions energy: -1079.201 where: short stacking energy: -497.928 Base-Backbone interact. energy: 4.975 local terms energy: -607.670426 where: bonds (distance) C4'-P energy: -127.688 bonds (distance) P-C4' energy: -132.637 flat angles C4'-P-C4' energy: -139.459 flat angles P-C4'-P energy: -75.162 tors. eta vs tors. theta energy: -132.724 Dist. restrs. and SS energy: -188.225 (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: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1548.978124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.978124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.186611 (E_RNA) where: Base-Base interactions energy: -852.139 where: short stacking energy: -392.458 Base-Backbone interact. energy: 2.463 local terms energy: -520.510017 where: bonds (distance) C4'-P energy: -125.354 bonds (distance) P-C4' energy: -127.931 flat angles C4'-P-C4' energy: -122.679 flat angles P-C4'-P energy: -67.931 tors. eta vs tors. theta energy: -76.615 Dist. restrs. and SS energy: -178.792 (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: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1377.855491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.855491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.479583 (E_RNA) where: Base-Base interactions energy: -698.074 where: short stacking energy: -334.944 Base-Backbone interact. energy: -0.439 local terms energy: -486.966479 where: bonds (distance) C4'-P energy: -95.590 bonds (distance) P-C4' energy: -128.937 flat angles C4'-P-C4' energy: -118.999 flat angles P-C4'-P energy: -84.584 tors. eta vs tors. theta energy: -58.857 Dist. restrs. and SS energy: -192.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1309.202159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.202159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.318666 (E_RNA) where: Base-Base interactions energy: -645.607 where: short stacking energy: -294.224 Base-Backbone interact. energy: -2.512 local terms energy: -469.199880 where: bonds (distance) C4'-P energy: -124.753 bonds (distance) P-C4' energy: -115.244 flat angles C4'-P-C4' energy: -107.812 flat angles P-C4'-P energy: -65.766 tors. eta vs tors. theta energy: -55.625 Dist. restrs. and SS energy: -191.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1184.179561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.179561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.026099 (E_RNA) where: Base-Base interactions energy: -586.243 where: short stacking energy: -272.271 Base-Backbone interact. energy: -1.801 local terms energy: -414.981449 where: bonds (distance) C4'-P energy: -117.335 bonds (distance) P-C4' energy: -123.870 flat angles C4'-P-C4' energy: -91.640 flat angles P-C4'-P energy: -52.158 tors. eta vs tors. theta energy: -29.978 Dist. restrs. and SS energy: -181.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -2457.518112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.518112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.895510 (E_RNA) where: Base-Base interactions energy: -1488.834 where: short stacking energy: -711.813 Base-Backbone interact. energy: -0.632 local terms energy: -794.429001 where: bonds (distance) C4'-P energy: -145.750 bonds (distance) P-C4' energy: -147.164 flat angles C4'-P-C4' energy: -167.546 flat angles P-C4'-P energy: -120.403 tors. eta vs tors. theta energy: -213.566 Dist. restrs. and SS energy: -173.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -2277.141761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.141761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.316329 (E_RNA) where: Base-Base interactions energy: -1398.142 where: short stacking energy: -661.221 Base-Backbone interact. energy: -1.193 local terms energy: -699.982100 where: bonds (distance) C4'-P energy: -141.216 bonds (distance) P-C4' energy: -122.804 flat angles C4'-P-C4' energy: -141.991 flat angles P-C4'-P energy: -108.654 tors. eta vs tors. theta energy: -185.317 Dist. restrs. and SS energy: -177.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -2188.057877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.057877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.231530 (E_RNA) where: Base-Base interactions energy: -1314.129 where: short stacking energy: -621.268 Base-Backbone interact. energy: -1.263 local terms energy: -708.839042 where: bonds (distance) C4'-P energy: -147.118 bonds (distance) P-C4' energy: -133.554 flat angles C4'-P-C4' energy: -153.646 flat angles P-C4'-P energy: -91.701 tors. eta vs tors. theta energy: -182.819 Dist. restrs. and SS energy: -163.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -2017.857281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.857281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.942041 (E_RNA) where: Base-Base interactions energy: -1173.541 where: short stacking energy: -556.687 Base-Backbone interact. energy: 0.209 local terms energy: -662.609950 where: bonds (distance) C4'-P energy: -127.567 bonds (distance) P-C4' energy: -150.745 flat angles C4'-P-C4' energy: -146.477 flat angles P-C4'-P energy: -96.268 tors. eta vs tors. theta energy: -141.553 Dist. restrs. and SS energy: -181.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1958.017952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.017952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.093629 (E_RNA) where: Base-Base interactions energy: -1139.409 where: short stacking energy: -534.126 Base-Backbone interact. energy: -3.075 local terms energy: -660.610255 where: bonds (distance) C4'-P energy: -115.151 bonds (distance) P-C4' energy: -135.204 flat angles C4'-P-C4' energy: -158.207 flat angles P-C4'-P energy: -94.106 tors. eta vs tors. theta energy: -157.942 Dist. restrs. and SS energy: -154.924 (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: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1861.835141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.835141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.016451 (E_RNA) where: Base-Base interactions energy: -1080.877 where: short stacking energy: -477.378 Base-Backbone interact. energy: 4.129 local terms energy: -599.268255 where: bonds (distance) C4'-P energy: -128.382 bonds (distance) P-C4' energy: -136.984 flat angles C4'-P-C4' energy: -139.954 flat angles P-C4'-P energy: -80.152 tors. eta vs tors. theta energy: -113.797 Dist. restrs. and SS energy: -185.819 (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: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1544.731922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.731922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.254703 (E_RNA) where: Base-Base interactions energy: -819.795 where: short stacking energy: -377.107 Base-Backbone interact. energy: -1.310 local terms energy: -544.149880 where: bonds (distance) C4'-P energy: -131.527 bonds (distance) P-C4' energy: -131.194 flat angles C4'-P-C4' energy: -143.107 flat angles P-C4'-P energy: -82.011 tors. eta vs tors. theta energy: -56.310 Dist. restrs. and SS energy: -179.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1323.767483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.767483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.737200 (E_RNA) where: Base-Base interactions energy: -667.566 where: short stacking energy: -322.596 Base-Backbone interact. energy: -4.795 local terms energy: -469.376769 where: bonds (distance) C4'-P energy: -123.640 bonds (distance) P-C4' energy: -113.331 flat angles C4'-P-C4' energy: -108.311 flat angles P-C4'-P energy: -73.704 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: -182.030 (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: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1270.901897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.901897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.727198 (E_RNA) where: Base-Base interactions energy: -646.711 where: short stacking energy: -298.329 Base-Backbone interact. energy: 3.018 local terms energy: -449.034378 where: bonds (distance) C4'-P energy: -102.939 bonds (distance) P-C4' energy: -113.276 flat angles C4'-P-C4' energy: -126.097 flat angles P-C4'-P energy: -60.779 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: -178.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1207.468442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.468442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.896042 (E_RNA) where: Base-Base interactions energy: -579.154 where: short stacking energy: -277.067 Base-Backbone interact. energy: -2.807 local terms energy: -448.934557 where: bonds (distance) C4'-P energy: -107.349 bonds (distance) P-C4' energy: -118.308 flat angles C4'-P-C4' energy: -109.612 flat angles P-C4'-P energy: -78.894 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: -176.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -2472.621025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.621025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.479002 (E_RNA) where: Base-Base interactions energy: -1512.052 where: short stacking energy: -729.731 Base-Backbone interact. energy: 0.894 local terms energy: -789.321190 where: bonds (distance) C4'-P energy: -132.196 bonds (distance) P-C4' energy: -143.723 flat angles C4'-P-C4' energy: -166.400 flat angles P-C4'-P energy: -122.803 tors. eta vs tors. theta energy: -224.199 Dist. restrs. and SS energy: -172.142 (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: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -2318.099010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.099010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.752632 (E_RNA) where: Base-Base interactions energy: -1396.162 where: short stacking energy: -657.003 Base-Backbone interact. energy: -4.143 local terms energy: -740.447249 where: bonds (distance) C4'-P energy: -132.187 bonds (distance) P-C4' energy: -156.843 flat angles C4'-P-C4' energy: -160.737 flat angles P-C4'-P energy: -99.135 tors. eta vs tors. theta energy: -191.545 Dist. restrs. and SS energy: -177.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -2215.206509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.206509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.051501 (E_RNA) where: Base-Base interactions energy: -1350.841 where: short stacking energy: -625.639 Base-Backbone interact. energy: -0.914 local terms energy: -698.296606 where: bonds (distance) C4'-P energy: -123.482 bonds (distance) P-C4' energy: -146.792 flat angles C4'-P-C4' energy: -147.015 flat angles P-C4'-P energy: -101.346 tors. eta vs tors. theta energy: -179.663 Dist. restrs. and SS energy: -165.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -2034.103756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.103756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.141523 (E_RNA) where: Base-Base interactions energy: -1174.048 where: short stacking energy: -539.675 Base-Backbone interact. energy: -0.530 local terms energy: -670.563572 where: bonds (distance) C4'-P energy: -136.952 bonds (distance) P-C4' energy: -128.508 flat angles C4'-P-C4' energy: -155.113 flat angles P-C4'-P energy: -98.583 tors. eta vs tors. theta energy: -151.407 Dist. restrs. and SS energy: -188.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -2008.469474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.469474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.010168 (E_RNA) where: Base-Base interactions energy: -1152.392 where: short stacking energy: -541.867 Base-Backbone interact. energy: -3.247 local terms energy: -685.370597 where: bonds (distance) C4'-P energy: -125.871 bonds (distance) P-C4' energy: -138.929 flat angles C4'-P-C4' energy: -148.265 flat angles P-C4'-P energy: -99.461 tors. eta vs tors. theta energy: -172.845 Dist. restrs. and SS energy: -167.459 (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: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1891.947790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.947790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.066370 (E_RNA) where: Base-Base interactions energy: -1076.668 where: short stacking energy: -505.074 Base-Backbone interact. energy: 0.923 local terms energy: -628.321584 where: bonds (distance) C4'-P energy: -141.714 bonds (distance) P-C4' energy: -124.988 flat angles C4'-P-C4' energy: -132.586 flat angles P-C4'-P energy: -91.423 tors. eta vs tors. theta energy: -137.610 Dist. restrs. and SS energy: -187.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1579.680316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.680316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.036355 (E_RNA) where: Base-Base interactions energy: -880.558 where: short stacking energy: -412.140 Base-Backbone interact. energy: 0.857 local terms energy: -525.335337 where: bonds (distance) C4'-P energy: -115.121 bonds (distance) P-C4' energy: -115.862 flat angles C4'-P-C4' energy: -143.005 flat angles P-C4'-P energy: -76.129 tors. eta vs tors. theta energy: -75.219 Dist. restrs. and SS energy: -174.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1386.794272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.794272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.741650 (E_RNA) where: Base-Base interactions energy: -717.962 where: short stacking energy: -313.676 Base-Backbone interact. energy: 1.140 local terms energy: -490.919875 where: bonds (distance) C4'-P energy: -137.702 bonds (distance) P-C4' energy: -130.603 flat angles C4'-P-C4' energy: -117.985 flat angles P-C4'-P energy: -63.298 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: -179.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1237.114828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.114828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.045549 (E_RNA) where: Base-Base interactions energy: -603.889 where: short stacking energy: -274.461 Base-Backbone interact. energy: -0.783 local terms energy: -448.373418 where: bonds (distance) C4'-P energy: -102.077 bonds (distance) P-C4' energy: -135.980 flat angles C4'-P-C4' energy: -106.015 flat angles P-C4'-P energy: -75.791 tors. eta vs tors. theta energy: -28.510 Dist. restrs. and SS energy: -184.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1157.157773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.157773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.089928 (E_RNA) where: Base-Base interactions energy: -561.675 where: short stacking energy: -254.501 Base-Backbone interact. energy: -2.281 local terms energy: -413.134470 where: bonds (distance) C4'-P energy: -114.002 bonds (distance) P-C4' energy: -131.315 flat angles C4'-P-C4' energy: -97.383 flat angles P-C4'-P energy: -55.534 tors. eta vs tors. theta energy: -14.901 Dist. restrs. and SS energy: -180.068 (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: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -2472.203224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.203224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.321037 (E_RNA) where: Base-Base interactions energy: -1511.931 where: short stacking energy: -743.065 Base-Backbone interact. energy: 2.231 local terms energy: -792.620834 where: bonds (distance) C4'-P energy: -140.541 bonds (distance) P-C4' energy: -148.380 flat angles C4'-P-C4' energy: -164.701 flat angles P-C4'-P energy: -108.945 tors. eta vs tors. theta energy: -230.053 Dist. restrs. and SS energy: -169.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -2327.950521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.950521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.093370 (E_RNA) where: Base-Base interactions energy: -1409.117 where: short stacking energy: -662.712 Base-Backbone interact. energy: 0.123 local terms energy: -735.099342 where: bonds (distance) C4'-P energy: -140.834 bonds (distance) P-C4' energy: -132.085 flat angles C4'-P-C4' energy: -153.819 flat angles P-C4'-P energy: -108.361 tors. eta vs tors. theta energy: -200.001 Dist. restrs. and SS energy: -183.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -2206.131923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.131923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.684256 (E_RNA) where: Base-Base interactions energy: -1338.326 where: short stacking energy: -634.391 Base-Backbone interact. energy: -0.781 local terms energy: -701.577075 where: bonds (distance) C4'-P energy: -129.660 bonds (distance) P-C4' energy: -151.290 flat angles C4'-P-C4' energy: -142.011 flat angles P-C4'-P energy: -91.857 tors. eta vs tors. theta energy: -186.759 Dist. restrs. and SS energy: -165.448 (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: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -2076.683142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.683142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.058525 (E_RNA) where: Base-Base interactions energy: -1192.920 where: short stacking energy: -587.999 Base-Backbone interact. energy: 1.949 local terms energy: -692.087688 where: bonds (distance) C4'-P energy: -139.764 bonds (distance) P-C4' energy: -143.148 flat angles C4'-P-C4' energy: -142.267 flat angles P-C4'-P energy: -85.709 tors. eta vs tors. theta energy: -181.200 Dist. restrs. and SS energy: -193.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1978.195710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.195710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.079048 (E_RNA) where: Base-Base interactions energy: -1167.444 where: short stacking energy: -547.827 Base-Backbone interact. energy: 0.730 local terms energy: -643.365402 where: bonds (distance) C4'-P energy: -128.001 bonds (distance) P-C4' energy: -135.342 flat angles C4'-P-C4' energy: -141.455 flat angles P-C4'-P energy: -92.869 tors. eta vs tors. theta energy: -145.698 Dist. restrs. and SS energy: -168.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1890.039225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.039225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.010581 (E_RNA) where: Base-Base interactions energy: -1103.456 where: short stacking energy: -480.569 Base-Backbone interact. energy: 0.409 local terms energy: -597.963565 where: bonds (distance) C4'-P energy: -131.817 bonds (distance) P-C4' energy: -112.027 flat angles C4'-P-C4' energy: -134.299 flat angles P-C4'-P energy: -94.004 tors. eta vs tors. theta energy: -125.816 Dist. restrs. and SS energy: -189.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1542.432259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.432259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.981333 (E_RNA) where: Base-Base interactions energy: -819.998 where: short stacking energy: -381.274 Base-Backbone interact. energy: 1.737 local terms energy: -550.720468 where: bonds (distance) C4'-P energy: -118.854 bonds (distance) P-C4' energy: -142.514 flat angles C4'-P-C4' energy: -124.701 flat angles P-C4'-P energy: -82.865 tors. eta vs tors. theta energy: -81.787 Dist. restrs. and SS energy: -173.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1317.122131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.122131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.721557 (E_RNA) where: Base-Base interactions energy: -671.754 where: short stacking energy: -304.132 Base-Backbone interact. energy: 5.157 local terms energy: -468.125163 where: bonds (distance) C4'-P energy: -110.383 bonds (distance) P-C4' energy: -115.305 flat angles C4'-P-C4' energy: -127.655 flat angles P-C4'-P energy: -82.353 tors. eta vs tors. theta energy: -32.429 Dist. restrs. and SS energy: -182.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1247.670797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.670797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.759642 (E_RNA) where: Base-Base interactions energy: -611.781 where: short stacking energy: -281.233 Base-Backbone interact. energy: 4.029 local terms energy: -460.007520 where: bonds (distance) C4'-P energy: -92.834 bonds (distance) P-C4' energy: -143.419 flat angles C4'-P-C4' energy: -115.033 flat angles P-C4'-P energy: -71.830 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: -179.911 (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: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1160.028942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.028942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.720337 (E_RNA) where: Base-Base interactions energy: -570.051 where: short stacking energy: -253.689 Base-Backbone interact. energy: 2.588 local terms energy: -404.256999 where: bonds (distance) C4'-P energy: -123.672 bonds (distance) P-C4' energy: -111.096 flat angles C4'-P-C4' energy: -92.502 flat angles P-C4'-P energy: -63.979 tors. eta vs tors. theta energy: -13.008 Dist. restrs. and SS energy: -188.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -2455.673194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.673194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.063217 (E_RNA) where: Base-Base interactions energy: -1489.729 where: short stacking energy: -705.432 Base-Backbone interact. energy: 1.280 local terms energy: -797.613862 where: bonds (distance) C4'-P energy: -132.335 bonds (distance) P-C4' energy: -148.596 flat angles C4'-P-C4' energy: -170.606 flat angles P-C4'-P energy: -119.770 tors. eta vs tors. theta energy: -226.307 Dist. restrs. and SS energy: -169.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -2303.768912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.768912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.372812 (E_RNA) where: Base-Base interactions energy: -1383.271 where: short stacking energy: -636.430 Base-Backbone interact. energy: -1.053 local terms energy: -746.048584 where: bonds (distance) C4'-P energy: -145.085 bonds (distance) P-C4' energy: -146.973 flat angles C4'-P-C4' energy: -156.395 flat angles P-C4'-P energy: -116.837 tors. eta vs tors. theta energy: -180.759 Dist. restrs. and SS energy: -173.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -2224.093717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.093717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.061884 (E_RNA) where: Base-Base interactions energy: -1334.500 where: short stacking energy: -603.998 Base-Backbone interact. energy: -3.822 local terms energy: -712.738961 where: bonds (distance) C4'-P energy: -137.405 bonds (distance) P-C4' energy: -138.878 flat angles C4'-P-C4' energy: -158.012 flat angles P-C4'-P energy: -97.509 tors. eta vs tors. theta energy: -180.934 Dist. restrs. and SS energy: -173.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -2081.967606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.967606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.903969 (E_RNA) where: Base-Base interactions energy: -1233.486 where: short stacking energy: -591.685 Base-Backbone interact. energy: -2.876 local terms energy: -665.542848 where: bonds (distance) C4'-P energy: -122.097 bonds (distance) P-C4' energy: -128.461 flat angles C4'-P-C4' energy: -144.560 flat angles P-C4'-P energy: -96.666 tors. eta vs tors. theta energy: -173.758 Dist. restrs. and SS energy: -180.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1977.510720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.510720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.270036 (E_RNA) where: Base-Base interactions energy: -1162.152 where: short stacking energy: -538.249 Base-Backbone interact. energy: -1.815 local terms energy: -624.302422 where: bonds (distance) C4'-P energy: -106.285 bonds (distance) P-C4' energy: -125.853 flat angles C4'-P-C4' energy: -140.699 flat angles P-C4'-P energy: -91.059 tors. eta vs tors. theta energy: -160.407 Dist. restrs. and SS energy: -189.241 (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: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1856.399927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.399927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.502492 (E_RNA) where: Base-Base interactions energy: -1091.101 where: short stacking energy: -515.022 Base-Backbone interact. energy: 5.169 local terms energy: -601.571112 where: bonds (distance) C4'-P energy: -111.634 bonds (distance) P-C4' energy: -126.829 flat angles C4'-P-C4' energy: -142.937 flat angles P-C4'-P energy: -83.333 tors. eta vs tors. theta energy: -136.839 Dist. restrs. and SS energy: -168.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1585.420584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.420584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.729459 (E_RNA) where: Base-Base interactions energy: -846.209 where: short stacking energy: -398.450 Base-Backbone interact. energy: 0.853 local terms energy: -558.372983 where: bonds (distance) C4'-P energy: -143.981 bonds (distance) P-C4' energy: -135.453 flat angles C4'-P-C4' energy: -124.422 flat angles P-C4'-P energy: -69.472 tors. eta vs tors. theta energy: -85.046 Dist. restrs. and SS energy: -181.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1348.505453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.505453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.713966 (E_RNA) where: Base-Base interactions energy: -675.887 where: short stacking energy: -330.697 Base-Backbone interact. energy: -1.334 local terms energy: -501.492521 where: bonds (distance) C4'-P energy: -114.747 bonds (distance) P-C4' energy: -123.933 flat angles C4'-P-C4' energy: -121.391 flat angles P-C4'-P energy: -89.075 tors. eta vs tors. theta energy: -52.347 Dist. restrs. and SS energy: -169.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1247.086854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.086854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.238073 (E_RNA) where: Base-Base interactions energy: -610.877 where: short stacking energy: -271.854 Base-Backbone interact. energy: -0.905 local terms energy: -454.456348 where: bonds (distance) C4'-P energy: -113.122 bonds (distance) P-C4' energy: -124.631 flat angles C4'-P-C4' energy: -114.001 flat angles P-C4'-P energy: -72.947 tors. eta vs tors. theta energy: -29.755 Dist. restrs. and SS energy: -180.849 (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: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1206.484746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.484746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.351766 (E_RNA) where: Base-Base interactions energy: -599.892 where: short stacking energy: -295.332 Base-Backbone interact. energy: 2.977 local terms energy: -427.436854 where: bonds (distance) C4'-P energy: -112.736 bonds (distance) P-C4' energy: -103.632 flat angles C4'-P-C4' energy: -102.539 flat angles P-C4'-P energy: -58.625 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: -182.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -2485.373284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.373284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.031908 (E_RNA) where: Base-Base interactions energy: -1526.506 where: short stacking energy: -741.815 Base-Backbone interact. energy: 2.129 local terms energy: -784.655688 where: bonds (distance) C4'-P energy: -137.239 bonds (distance) P-C4' energy: -150.117 flat angles C4'-P-C4' energy: -172.112 flat angles P-C4'-P energy: -105.811 tors. eta vs tors. theta energy: -219.377 Dist. restrs. and SS energy: -176.341 (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: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -2309.103589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.103589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.082410 (E_RNA) where: Base-Base interactions energy: -1393.246 where: short stacking energy: -642.871 Base-Backbone interact. energy: -2.286 local terms energy: -731.550097 where: bonds (distance) C4'-P energy: -148.401 bonds (distance) P-C4' energy: -155.091 flat angles C4'-P-C4' energy: -144.193 flat angles P-C4'-P energy: -99.443 tors. eta vs tors. theta energy: -184.423 Dist. restrs. and SS energy: -182.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -2217.239588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.239588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.478463 (E_RNA) where: Base-Base interactions energy: -1331.046 where: short stacking energy: -631.599 Base-Backbone interact. energy: 2.377 local terms energy: -720.809470 where: bonds (distance) C4'-P energy: -143.154 bonds (distance) P-C4' energy: -126.585 flat angles C4'-P-C4' energy: -159.563 flat angles P-C4'-P energy: -96.741 tors. eta vs tors. theta energy: -194.766 Dist. restrs. and SS energy: -167.761 (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: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -2087.213354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.213354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.965398 (E_RNA) where: Base-Base interactions energy: -1235.733 where: short stacking energy: -576.672 Base-Backbone interact. energy: 2.938 local terms energy: -669.169653 where: bonds (distance) C4'-P energy: -124.520 bonds (distance) P-C4' energy: -143.316 flat angles C4'-P-C4' energy: -138.258 flat angles P-C4'-P energy: -88.678 tors. eta vs tors. theta energy: -174.398 Dist. restrs. and SS energy: -185.248 (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: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1925.966195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.966195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.454753 (E_RNA) where: Base-Base interactions energy: -1119.521 where: short stacking energy: -516.143 Base-Backbone interact. energy: 1.670 local terms energy: -629.603926 where: bonds (distance) C4'-P energy: -133.817 bonds (distance) P-C4' energy: -124.854 flat angles C4'-P-C4' energy: -138.733 flat angles P-C4'-P energy: -89.042 tors. eta vs tors. theta energy: -143.157 Dist. restrs. and SS energy: -178.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1807.143149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.143149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.987993 (E_RNA) where: Base-Base interactions energy: -1055.642 where: short stacking energy: -493.756 Base-Backbone interact. energy: -0.299 local terms energy: -588.046944 where: bonds (distance) C4'-P energy: -124.026 bonds (distance) P-C4' energy: -104.274 flat angles C4'-P-C4' energy: -141.777 flat angles P-C4'-P energy: -96.244 tors. eta vs tors. theta energy: -121.725 Dist. restrs. and SS energy: -163.155 (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: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1573.200550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.200550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.900279 (E_RNA) where: Base-Base interactions energy: -869.001 where: short stacking energy: -389.273 Base-Backbone interact. energy: 1.301 local terms energy: -524.200314 where: bonds (distance) C4'-P energy: -118.700 bonds (distance) P-C4' energy: -117.966 flat angles C4'-P-C4' energy: -135.621 flat angles P-C4'-P energy: -94.713 tors. eta vs tors. theta energy: -57.200 Dist. restrs. and SS energy: -181.300 (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: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1336.931220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.931220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.294956 (E_RNA) where: Base-Base interactions energy: -710.573 where: short stacking energy: -322.329 Base-Backbone interact. energy: -5.111 local terms energy: -456.611107 where: bonds (distance) C4'-P energy: -125.238 bonds (distance) P-C4' energy: -108.010 flat angles C4'-P-C4' energy: -101.244 flat angles P-C4'-P energy: -82.366 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: -164.636 (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: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1294.570230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.570230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.121838 (E_RNA) where: Base-Base interactions energy: -682.054 where: short stacking energy: -327.419 Base-Backbone interact. energy: -3.925 local terms energy: -430.143685 where: bonds (distance) C4'-P energy: -104.232 bonds (distance) P-C4' energy: -114.748 flat angles C4'-P-C4' energy: -118.430 flat angles P-C4'-P energy: -49.807 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: -178.448 (S_DIST_RNA) chem. 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: -1156.007797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.007797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.236753 (E_RNA) where: Base-Base interactions energy: -567.136 where: short stacking energy: -263.413 Base-Backbone interact. energy: 0.287 local terms energy: -404.387922 where: bonds (distance) C4'-P energy: -107.959 bonds (distance) P-C4' energy: -116.107 flat angles C4'-P-C4' energy: -98.010 flat angles P-C4'-P energy: -62.210 tors. eta vs tors. theta energy: -20.103 Dist. restrs. and SS energy: -184.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -2480.402411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.402411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.572061 (E_RNA) where: Base-Base interactions energy: -1504.191 where: short stacking energy: -766.888 Base-Backbone interact. energy: -1.375 local terms energy: -796.005934 where: bonds (distance) C4'-P energy: -135.446 bonds (distance) P-C4' energy: -144.175 flat angles C4'-P-C4' energy: -166.223 flat angles P-C4'-P energy: -114.081 tors. eta vs tors. theta energy: -236.081 Dist. restrs. and SS energy: -178.830 (S_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: -2291.631081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.631081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.259490 (E_RNA) where: Base-Base interactions energy: -1394.775 where: short stacking energy: -663.278 Base-Backbone interact. energy: -3.863 local terms energy: -714.621012 where: bonds (distance) C4'-P energy: -143.687 bonds (distance) P-C4' energy: -147.365 flat angles C4'-P-C4' energy: -147.885 flat angles P-C4'-P energy: -88.480 tors. eta vs tors. theta energy: -187.205 Dist. restrs. and SS energy: -178.372 (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: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -2221.271627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.271627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.582603 (E_RNA) where: Base-Base interactions energy: -1330.606 where: short stacking energy: -627.550 Base-Backbone interact. energy: -1.220 local terms energy: -720.757297 where: bonds (distance) C4'-P energy: -122.130 bonds (distance) P-C4' energy: -149.367 flat angles C4'-P-C4' energy: -161.976 flat angles P-C4'-P energy: -95.409 tors. eta vs tors. theta energy: -191.876 Dist. restrs. and SS energy: -168.689 (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: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -2116.940900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.940900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.359401 (E_RNA) where: Base-Base interactions energy: -1228.732 where: short stacking energy: -575.912 Base-Backbone interact. energy: -1.111 local terms energy: -702.516957 where: bonds (distance) C4'-P energy: -147.638 bonds (distance) P-C4' energy: -135.427 flat angles C4'-P-C4' energy: -156.053 flat angles P-C4'-P energy: -96.757 tors. eta vs tors. theta energy: -166.641 Dist. restrs. and SS energy: -184.581 (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: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1914.135192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.135192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.465338 (E_RNA) where: Base-Base interactions energy: -1114.033 where: short stacking energy: -494.395 Base-Backbone interact. energy: 4.023 local terms energy: -618.455564 where: bonds (distance) C4'-P energy: -123.911 bonds (distance) P-C4' energy: -134.258 flat angles C4'-P-C4' energy: -136.673 flat angles P-C4'-P energy: -97.927 tors. eta vs tors. theta energy: -125.686 Dist. restrs. and SS energy: -185.670 (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: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1822.001693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.001693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.350027 (E_RNA) where: Base-Base interactions energy: -1046.898 where: short stacking energy: -470.561 Base-Backbone interact. energy: -1.630 local terms energy: -607.822570 where: bonds (distance) C4'-P energy: -117.806 bonds (distance) P-C4' energy: -151.332 flat angles C4'-P-C4' energy: -135.197 flat angles P-C4'-P energy: -83.890 tors. eta vs tors. theta energy: -119.599 Dist. restrs. and SS energy: -165.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1547.918954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.918954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.541297 (E_RNA) where: Base-Base interactions energy: -814.587 where: short stacking energy: -365.416 Base-Backbone interact. energy: 1.550 local terms energy: -549.503742 where: bonds (distance) C4'-P energy: -124.623 bonds (distance) P-C4' energy: -145.042 flat angles C4'-P-C4' energy: -109.155 flat angles P-C4'-P energy: -95.000 tors. eta vs tors. theta energy: -75.684 Dist. restrs. and SS energy: -185.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1307.399809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.399809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.346771 (E_RNA) where: Base-Base interactions energy: -674.549 where: short stacking energy: -313.785 Base-Backbone interact. energy: 0.909 local terms energy: -461.707205 where: bonds (distance) C4'-P energy: -104.766 bonds (distance) P-C4' energy: -133.745 flat angles C4'-P-C4' energy: -113.439 flat angles P-C4'-P energy: -55.524 tors. eta vs tors. theta energy: -54.232 Dist. restrs. and SS energy: -172.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1331.047553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.047553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.831188 (E_RNA) where: Base-Base interactions energy: -691.766 where: short stacking energy: -296.004 Base-Backbone interact. energy: 1.273 local terms energy: -463.337851 where: bonds (distance) C4'-P energy: -107.307 bonds (distance) P-C4' energy: -124.827 flat angles C4'-P-C4' energy: -119.437 flat angles P-C4'-P energy: -74.329 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: -177.216 (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: 218 Temperature: 1.350000 Total energy: -1149.690858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.690858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.191640 (E_RNA) where: Base-Base interactions energy: -557.080 where: short stacking energy: -251.651 Base-Backbone interact. energy: 11.647 local terms energy: -422.758747 where: bonds (distance) C4'-P energy: -114.978 bonds (distance) P-C4' energy: -127.063 flat angles C4'-P-C4' energy: -93.471 flat angles P-C4'-P energy: -67.715 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: -181.499 (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: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -2503.621831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.621831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.797885 (E_RNA) where: Base-Base interactions energy: -1508.682 where: short stacking energy: -755.984 Base-Backbone interact. energy: -3.350 local terms energy: -813.766221 where: bonds (distance) C4'-P energy: -136.701 bonds (distance) P-C4' energy: -145.846 flat angles C4'-P-C4' energy: -165.319 flat angles P-C4'-P energy: -123.055 tors. eta vs tors. theta energy: -242.845 Dist. restrs. and SS energy: -177.824 (S_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: -2282.396071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.396071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.308327 (E_RNA) where: Base-Base interactions energy: -1404.621 where: short stacking energy: -651.621 Base-Backbone interact. energy: -2.694 local terms energy: -699.993619 where: bonds (distance) C4'-P energy: -137.726 bonds (distance) P-C4' energy: -138.612 flat angles C4'-P-C4' energy: -154.462 flat angles P-C4'-P energy: -98.252 tors. eta vs tors. theta energy: -170.941 Dist. restrs. and SS energy: -175.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -2192.412435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.412435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.394405 (E_RNA) where: Base-Base interactions energy: -1307.787 where: short stacking energy: -597.060 Base-Backbone interact. energy: 2.251 local terms energy: -714.858216 where: bonds (distance) C4'-P energy: -136.390 bonds (distance) P-C4' energy: -145.021 flat angles C4'-P-C4' energy: -149.717 flat angles P-C4'-P energy: -99.449 tors. eta vs tors. theta energy: -184.281 Dist. restrs. and SS energy: -172.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -2113.922962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.922962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.563690 (E_RNA) where: Base-Base interactions energy: -1257.575 where: short stacking energy: -590.172 Base-Backbone interact. energy: -0.573 local terms energy: -677.415709 where: bonds (distance) C4'-P energy: -121.898 bonds (distance) P-C4' energy: -148.167 flat angles C4'-P-C4' energy: -145.669 flat angles P-C4'-P energy: -96.018 tors. eta vs tors. theta energy: -165.664 Dist. restrs. and SS energy: -178.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1878.364818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.364818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.207877 (E_RNA) where: Base-Base interactions energy: -1098.167 where: short stacking energy: -512.731 Base-Backbone interact. energy: -0.621 local terms energy: -597.419578 where: bonds (distance) C4'-P energy: -121.598 bonds (distance) P-C4' energy: -118.463 flat angles C4'-P-C4' energy: -146.035 flat angles P-C4'-P energy: -80.836 tors. eta vs tors. theta energy: -130.488 Dist. restrs. and SS energy: -182.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1794.974712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.974712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.569334 (E_RNA) where: Base-Base interactions energy: -1056.967 where: short stacking energy: -480.720 Base-Backbone interact. energy: -3.549 local terms energy: -573.052975 where: bonds (distance) C4'-P energy: -118.092 bonds (distance) P-C4' energy: -132.028 flat angles C4'-P-C4' energy: -136.963 flat angles P-C4'-P energy: -68.230 tors. eta vs tors. theta energy: -117.739 Dist. restrs. and SS energy: -161.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1580.379918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.379918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.158896 (E_RNA) where: Base-Base interactions energy: -844.764 where: short stacking energy: -392.714 Base-Backbone interact. energy: 1.466 local terms energy: -558.860234 where: bonds (distance) C4'-P energy: -138.521 bonds (distance) P-C4' energy: -117.168 flat angles C4'-P-C4' energy: -121.253 flat angles P-C4'-P energy: -81.911 tors. eta vs tors. theta energy: -100.008 Dist. restrs. and SS energy: -178.221 (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: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1321.540272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.540272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.936114 (E_RNA) where: Base-Base interactions energy: -652.172 where: short stacking energy: -310.132 Base-Backbone interact. energy: -1.416 local terms energy: -477.348047 where: bonds (distance) C4'-P energy: -127.456 bonds (distance) P-C4' energy: -110.332 flat angles C4'-P-C4' energy: -119.899 flat angles P-C4'-P energy: -77.204 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: -190.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1237.196786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.196786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.948037 (E_RNA) where: Base-Base interactions energy: -632.269 where: short stacking energy: -298.726 Base-Backbone interact. energy: -1.092 local terms energy: -427.587151 where: bonds (distance) C4'-P energy: -97.838 bonds (distance) P-C4' energy: -118.516 flat angles C4'-P-C4' energy: -97.045 flat angles P-C4'-P energy: -75.603 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: -176.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1128.902186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.902186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.654553 (E_RNA) where: Base-Base interactions energy: -522.859 where: short stacking energy: -245.635 Base-Backbone interact. energy: 0.717 local terms energy: -417.512786 where: bonds (distance) C4'-P energy: -111.618 bonds (distance) P-C4' energy: -101.883 flat angles C4'-P-C4' energy: -137.007 flat angles P-C4'-P energy: -52.209 tors. eta vs tors. theta energy: -14.796 Dist. restrs. and SS energy: -189.248 (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: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -2528.826917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.826917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.269265 (E_RNA) where: Base-Base interactions energy: -1521.718 where: short stacking energy: -741.670 Base-Backbone interact. energy: -3.782 local terms energy: -831.768951 where: bonds (distance) C4'-P energy: -153.378 bonds (distance) P-C4' energy: -146.500 flat angles C4'-P-C4' energy: -173.301 flat angles P-C4'-P energy: -120.291 tors. eta vs tors. theta energy: -238.299 Dist. restrs. and SS energy: -171.558 (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: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -2291.310849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.310849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.864542 (E_RNA) where: Base-Base interactions energy: -1397.227 where: short stacking energy: -644.736 Base-Backbone interact. energy: -2.780 local terms energy: -714.857273 where: bonds (distance) C4'-P energy: -141.184 bonds (distance) P-C4' energy: -136.769 flat angles C4'-P-C4' energy: -155.951 flat angles P-C4'-P energy: -104.230 tors. eta vs tors. theta energy: -176.723 Dist. restrs. and SS energy: -176.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -2158.904965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.904965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.892873 (E_RNA) where: Base-Base interactions energy: -1309.975 where: short stacking energy: -645.513 Base-Backbone interact. energy: 7.169 local terms energy: -681.086595 where: bonds (distance) C4'-P energy: -131.775 bonds (distance) P-C4' energy: -134.096 flat angles C4'-P-C4' energy: -138.887 flat angles P-C4'-P energy: -94.485 tors. eta vs tors. theta energy: -181.844 Dist. restrs. and SS energy: -175.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -2091.332496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.332496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.143863 (E_RNA) where: Base-Base interactions energy: -1257.203 where: short stacking energy: -578.775 Base-Backbone interact. energy: -2.225 local terms energy: -648.716202 where: bonds (distance) C4'-P energy: -134.726 bonds (distance) P-C4' energy: -127.098 flat angles C4'-P-C4' energy: -149.282 flat angles P-C4'-P energy: -83.504 tors. eta vs tors. theta energy: -154.107 Dist. restrs. and SS energy: -183.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1846.057075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.057075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.374648 (E_RNA) where: Base-Base interactions energy: -1066.908 where: short stacking energy: -488.662 Base-Backbone interact. energy: 1.540 local terms energy: -605.006068 where: bonds (distance) C4'-P energy: -127.114 bonds (distance) P-C4' energy: -127.740 flat angles C4'-P-C4' energy: -137.485 flat angles P-C4'-P energy: -92.253 tors. eta vs tors. theta energy: -120.415 Dist. restrs. and SS energy: -175.682 (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: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1870.326024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.326024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.402106 (E_RNA) where: Base-Base interactions energy: -1108.264 where: short stacking energy: -510.281 Base-Backbone interact. energy: -2.816 local terms energy: -593.322264 where: bonds (distance) C4'-P energy: -118.836 bonds (distance) P-C4' energy: -136.026 flat angles C4'-P-C4' energy: -137.493 flat angles P-C4'-P energy: -65.523 tors. eta vs tors. theta energy: -135.444 Dist. restrs. and SS energy: -165.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1492.716160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.716160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.119669 (E_RNA) where: Base-Base interactions energy: -797.086 where: short stacking energy: -368.570 Base-Backbone interact. energy: -0.544 local terms energy: -517.489407 where: bonds (distance) C4'-P energy: -120.631 bonds (distance) P-C4' energy: -127.213 flat angles C4'-P-C4' energy: -130.633 flat angles P-C4'-P energy: -75.358 tors. eta vs tors. theta energy: -63.654 Dist. restrs. and SS energy: -177.596 (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: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1370.910337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.910337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.431587 (E_RNA) where: Base-Base interactions energy: -687.644 where: short stacking energy: -323.837 Base-Backbone interact. energy: 1.334 local terms energy: -495.121015 where: bonds (distance) C4'-P energy: -109.934 bonds (distance) P-C4' energy: -140.271 flat angles C4'-P-C4' energy: -96.445 flat angles P-C4'-P energy: -77.732 tors. eta vs tors. theta energy: -70.740 Dist. restrs. and SS energy: -189.479 (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: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1265.453157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.453157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.476152 (E_RNA) where: Base-Base interactions energy: -673.200 where: short stacking energy: -314.209 Base-Backbone interact. energy: 6.661 local terms energy: -423.937034 where: bonds (distance) C4'-P energy: -101.361 bonds (distance) P-C4' energy: -114.682 flat angles C4'-P-C4' energy: -101.542 flat angles P-C4'-P energy: -74.750 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: -174.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1163.165434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.165434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.268349 (E_RNA) where: Base-Base interactions energy: -564.273 where: short stacking energy: -235.250 Base-Backbone interact. energy: 2.754 local terms energy: -427.749042 where: bonds (distance) C4'-P energy: -120.433 bonds (distance) P-C4' energy: -117.031 flat angles C4'-P-C4' energy: -107.255 flat angles P-C4'-P energy: -60.642 tors. eta vs tors. theta energy: -22.389 Dist. restrs. and SS energy: -173.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -2537.676650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.676650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.044896 (E_RNA) where: Base-Base interactions energy: -1558.034 where: short stacking energy: -764.794 Base-Backbone interact. energy: 0.310 local terms energy: -803.320880 where: bonds (distance) C4'-P energy: -140.543 bonds (distance) P-C4' energy: -145.315 flat angles C4'-P-C4' energy: -172.477 flat angles P-C4'-P energy: -112.026 tors. eta vs tors. theta energy: -232.960 Dist. restrs. and SS energy: -176.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -2304.783213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.783213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.495122 (E_RNA) where: Base-Base interactions energy: -1408.570 where: short stacking energy: -636.781 Base-Backbone interact. energy: 0.943 local terms energy: -721.868285 where: bonds (distance) C4'-P energy: -144.576 bonds (distance) P-C4' energy: -149.355 flat angles C4'-P-C4' energy: -142.243 flat angles P-C4'-P energy: -113.296 tors. eta vs tors. theta energy: -172.397 Dist. restrs. and SS energy: -175.288 (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: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -2233.005842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.005842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.659949 (E_RNA) where: Base-Base interactions energy: -1350.550 where: short stacking energy: -613.133 Base-Backbone interact. energy: -4.819 local terms energy: -704.291232 where: bonds (distance) C4'-P energy: -124.494 bonds (distance) P-C4' energy: -148.094 flat angles C4'-P-C4' energy: -148.963 flat angles P-C4'-P energy: -97.580 tors. eta vs tors. theta energy: -185.160 Dist. restrs. and SS energy: -173.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -2129.910648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.910648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.348842 (E_RNA) where: Base-Base interactions energy: -1263.078 where: short stacking energy: -570.615 Base-Backbone interact. energy: 0.229 local terms energy: -692.500046 where: bonds (distance) C4'-P energy: -143.588 bonds (distance) P-C4' energy: -128.006 flat angles C4'-P-C4' energy: -148.533 flat angles P-C4'-P energy: -104.245 tors. eta vs tors. theta energy: -168.127 Dist. restrs. and SS energy: -174.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1892.624288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.624288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.638526 (E_RNA) where: Base-Base interactions energy: -1089.490 where: short stacking energy: -486.034 Base-Backbone interact. energy: -0.212 local terms energy: -619.936147 where: bonds (distance) C4'-P energy: -121.940 bonds (distance) P-C4' energy: -129.250 flat angles C4'-P-C4' energy: -141.039 flat angles P-C4'-P energy: -96.482 tors. eta vs tors. theta energy: -131.226 Dist. restrs. and SS energy: -182.986 (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: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1866.355774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.355774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.183562 (E_RNA) where: Base-Base interactions energy: -1103.964 where: short stacking energy: -494.676 Base-Backbone interact. energy: -1.095 local terms energy: -595.124997 where: bonds (distance) C4'-P energy: -122.890 bonds (distance) P-C4' energy: -124.603 flat angles C4'-P-C4' energy: -139.405 flat angles P-C4'-P energy: -72.474 tors. eta vs tors. theta energy: -135.753 Dist. restrs. and SS energy: -166.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1633.340049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.340049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.605876 (E_RNA) where: Base-Base interactions energy: -887.409 where: short stacking energy: -462.146 Base-Backbone interact. energy: -0.748 local terms energy: -569.448899 where: bonds (distance) C4'-P energy: -131.608 bonds (distance) P-C4' energy: -133.658 flat angles C4'-P-C4' energy: -130.781 flat angles P-C4'-P energy: -65.268 tors. eta vs tors. theta energy: -108.135 Dist. restrs. and SS energy: -175.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1310.768497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.768497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.230681 (E_RNA) where: Base-Base interactions energy: -632.755 where: short stacking energy: -265.272 Base-Backbone interact. energy: -1.963 local terms energy: -484.512590 where: bonds (distance) C4'-P energy: -142.331 bonds (distance) P-C4' energy: -127.997 flat angles C4'-P-C4' energy: -108.756 flat angles P-C4'-P energy: -82.667 tors. eta vs tors. theta energy: -22.760 Dist. restrs. and SS energy: -191.538 (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: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1320.931544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.931544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.877346 (E_RNA) where: Base-Base interactions energy: -666.042 where: short stacking energy: -294.698 Base-Backbone interact. energy: -0.124 local terms energy: -470.711212 where: bonds (distance) C4'-P energy: -113.315 bonds (distance) P-C4' energy: -113.141 flat angles C4'-P-C4' energy: -127.873 flat angles P-C4'-P energy: -67.519 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: -184.054 (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: 221 Temperature: 1.350000 Total energy: -1179.548076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.548076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.444749 (E_RNA) where: Base-Base interactions energy: -579.417 where: short stacking energy: -287.323 Base-Backbone interact. energy: 2.431 local terms energy: -440.458701 where: bonds (distance) C4'-P energy: -89.621 bonds (distance) P-C4' energy: -120.156 flat angles C4'-P-C4' energy: -117.966 flat angles P-C4'-P energy: -81.645 tors. eta vs tors. theta energy: -31.072 Dist. restrs. and SS energy: -162.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -2515.465712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.465712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.758967 (E_RNA) where: Base-Base interactions energy: -1550.067 where: short stacking energy: -750.284 Base-Backbone interact. energy: 2.357 local terms energy: -793.048918 where: bonds (distance) C4'-P energy: -143.220 bonds (distance) P-C4' energy: -144.743 flat angles C4'-P-C4' energy: -170.193 flat angles P-C4'-P energy: -96.655 tors. eta vs tors. theta energy: -238.238 Dist. restrs. and SS energy: -174.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -2296.550032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.550032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.661101 (E_RNA) where: Base-Base interactions energy: -1361.845 where: short stacking energy: -620.638 Base-Backbone interact. energy: -3.004 local terms energy: -759.812388 where: bonds (distance) C4'-P energy: -141.491 bonds (distance) P-C4' energy: -147.714 flat angles C4'-P-C4' energy: -161.391 flat angles P-C4'-P energy: -127.558 tors. eta vs tors. theta energy: -181.658 Dist. restrs. and SS energy: -171.889 (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: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -2231.226962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.226962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.393356 (E_RNA) where: Base-Base interactions energy: -1349.006 where: short stacking energy: -613.984 Base-Backbone interact. energy: -1.991 local terms energy: -701.395991 where: bonds (distance) C4'-P energy: -134.660 bonds (distance) P-C4' energy: -137.549 flat angles C4'-P-C4' energy: -148.661 flat angles P-C4'-P energy: -96.140 tors. eta vs tors. theta energy: -184.387 Dist. restrs. and SS energy: -178.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -2150.736882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.736882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.229374 (E_RNA) where: Base-Base interactions energy: -1268.399 where: short stacking energy: -576.534 Base-Backbone interact. energy: -1.818 local terms energy: -706.012359 where: bonds (distance) C4'-P energy: -116.358 bonds (distance) P-C4' energy: -156.746 flat angles C4'-P-C4' energy: -157.956 flat angles P-C4'-P energy: -99.338 tors. eta vs tors. theta energy: -175.615 Dist. restrs. and SS energy: -174.508 (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: 222 Temperature: 1.100000 Total energy: -1929.363644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.363644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.480708 (E_RNA) where: Base-Base interactions energy: -1139.759 where: short stacking energy: -527.574 Base-Backbone interact. energy: -3.529 local terms energy: -628.193446 where: bonds (distance) C4'-P energy: -124.919 bonds (distance) P-C4' energy: -114.956 flat angles C4'-P-C4' energy: -149.259 flat angles P-C4'-P energy: -94.648 tors. eta vs tors. theta energy: -144.411 Dist. restrs. and SS energy: -157.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1835.992333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.992333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.560492 (E_RNA) where: Base-Base interactions energy: -1069.812 where: short stacking energy: -474.762 Base-Backbone interact. energy: -0.310 local terms energy: -586.438565 where: bonds (distance) C4'-P energy: -135.973 bonds (distance) P-C4' energy: -121.862 flat angles C4'-P-C4' energy: -127.666 flat angles P-C4'-P energy: -93.274 tors. eta vs tors. theta energy: -107.663 Dist. restrs. and SS energy: -179.432 (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: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1506.772939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.772939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.184276 (E_RNA) where: Base-Base interactions energy: -771.943 where: short stacking energy: -382.116 Base-Backbone interact. energy: -0.616 local terms energy: -551.625402 where: bonds (distance) C4'-P energy: -119.884 bonds (distance) P-C4' energy: -122.054 flat angles C4'-P-C4' energy: -148.918 flat angles P-C4'-P energy: -69.044 tors. eta vs tors. theta energy: -91.725 Dist. restrs. and SS energy: -182.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1294.485173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.485173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.920576 (E_RNA) where: Base-Base interactions energy: -649.094 where: short stacking energy: -303.785 Base-Backbone interact. energy: -1.547 local terms energy: -454.279972 where: bonds (distance) C4'-P energy: -112.403 bonds (distance) P-C4' energy: -132.878 flat angles C4'-P-C4' energy: -100.802 flat angles P-C4'-P energy: -66.161 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: -189.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1321.616788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.616788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.817689 (E_RNA) where: Base-Base interactions energy: -669.396 where: short stacking energy: -332.626 Base-Backbone interact. energy: -1.896 local terms energy: -477.525658 where: bonds (distance) C4'-P energy: -98.284 bonds (distance) P-C4' energy: -134.292 flat angles C4'-P-C4' energy: -128.378 flat angles P-C4'-P energy: -62.838 tors. eta vs tors. theta energy: -53.734 Dist. restrs. and SS energy: -172.799 (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: 222 Temperature: 1.350000 Total energy: -1165.951922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.951922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.002838 (E_RNA) where: Base-Base interactions energy: -551.975 where: short stacking energy: -261.856 Base-Backbone interact. energy: -2.213 local terms energy: -447.814890 where: bonds (distance) C4'-P energy: -116.570 bonds (distance) P-C4' energy: -135.923 flat angles C4'-P-C4' energy: -96.258 flat angles P-C4'-P energy: -67.810 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: -163.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -2493.209108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.209108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.998527 (E_RNA) where: Base-Base interactions energy: -1492.020 where: short stacking energy: -732.338 Base-Backbone interact. energy: -2.122 local terms energy: -825.857171 where: bonds (distance) C4'-P energy: -148.323 bonds (distance) P-C4' energy: -144.305 flat angles C4'-P-C4' energy: -166.993 flat angles P-C4'-P energy: -132.326 tors. eta vs tors. theta energy: -233.910 Dist. restrs. and SS energy: -173.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -2294.086344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.086344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.680970 (E_RNA) where: Base-Base interactions energy: -1367.747 where: short stacking energy: -651.128 Base-Backbone interact. energy: -2.820 local terms energy: -742.114092 where: bonds (distance) C4'-P energy: -135.603 bonds (distance) P-C4' energy: -146.785 flat angles C4'-P-C4' energy: -169.665 flat angles P-C4'-P energy: -102.866 tors. eta vs tors. theta energy: -187.195 Dist. restrs. and SS energy: -181.405 (S_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: 223 Temperature: 1.000000 Total energy: -2211.852566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.852566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.742738 (E_RNA) where: Base-Base interactions energy: -1337.496 where: short stacking energy: -637.652 Base-Backbone interact. energy: 1.181 local terms energy: -707.427545 where: bonds (distance) C4'-P energy: -136.410 bonds (distance) P-C4' energy: -133.395 flat angles C4'-P-C4' energy: -150.518 flat angles P-C4'-P energy: -107.010 tors. eta vs tors. theta energy: -180.094 Dist. restrs. and SS energy: -168.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -2165.419975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.419975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.751004 (E_RNA) where: Base-Base interactions energy: -1286.300 where: short stacking energy: -563.581 Base-Backbone interact. energy: -1.389 local terms energy: -701.062353 where: bonds (distance) C4'-P energy: -130.984 bonds (distance) P-C4' energy: -152.143 flat angles C4'-P-C4' energy: -141.336 flat angles P-C4'-P energy: -109.904 tors. eta vs tors. theta energy: -166.696 Dist. restrs. and SS energy: -176.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1942.671157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.671157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.583578 (E_RNA) where: Base-Base interactions energy: -1129.972 where: short stacking energy: -516.161 Base-Backbone interact. energy: 6.622 local terms energy: -649.232931 where: bonds (distance) C4'-P energy: -126.531 bonds (distance) P-C4' energy: -154.803 flat angles C4'-P-C4' energy: -143.769 flat angles P-C4'-P energy: -94.062 tors. eta vs tors. theta energy: -130.068 Dist. restrs. and SS energy: -170.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1873.117368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.117368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.629499 (E_RNA) where: Base-Base interactions energy: -1118.460 where: short stacking energy: -514.618 Base-Backbone interact. energy: 3.656 local terms energy: -578.824775 where: bonds (distance) C4'-P energy: -114.202 bonds (distance) P-C4' energy: -117.805 flat angles C4'-P-C4' energy: -132.135 flat angles P-C4'-P energy: -89.897 tors. eta vs tors. theta energy: -124.785 Dist. restrs. and SS energy: -179.488 (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: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1525.521072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.521072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.633339 (E_RNA) where: Base-Base interactions energy: -830.784 where: short stacking energy: -413.121 Base-Backbone interact. energy: -1.026 local terms energy: -520.823449 where: bonds (distance) C4'-P energy: -106.352 bonds (distance) P-C4' energy: -127.864 flat angles C4'-P-C4' energy: -125.545 flat angles P-C4'-P energy: -80.648 tors. eta vs tors. theta energy: -80.415 Dist. restrs. and SS energy: -172.888 (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: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1286.840305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.840305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.478642 (E_RNA) where: Base-Base interactions energy: -646.574 where: short stacking energy: -310.811 Base-Backbone interact. energy: -0.349 local terms energy: -453.555643 where: bonds (distance) C4'-P energy: -127.476 bonds (distance) P-C4' energy: -118.922 flat angles C4'-P-C4' energy: -97.296 flat angles P-C4'-P energy: -61.498 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: -186.362 (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: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1276.629168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.629168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.973048 (E_RNA) where: Base-Base interactions energy: -643.150 where: short stacking energy: -295.148 Base-Backbone interact. energy: 6.328 local terms energy: -462.151126 where: bonds (distance) C4'-P energy: -111.770 bonds (distance) P-C4' energy: -110.572 flat angles C4'-P-C4' energy: -119.643 flat angles P-C4'-P energy: -80.240 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: -177.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1111.833484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.833484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.018225 (E_RNA) where: Base-Base interactions energy: -530.737 where: short stacking energy: -251.307 Base-Backbone interact. energy: 0.553 local terms energy: -412.834035 where: bonds (distance) C4'-P energy: -103.817 bonds (distance) P-C4' energy: -121.737 flat angles C4'-P-C4' energy: -109.939 flat angles P-C4'-P energy: -58.458 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: -168.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -2478.047985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.047985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.341923 (E_RNA) where: Base-Base interactions energy: -1503.020 where: short stacking energy: -720.437 Base-Backbone interact. energy: -0.367 local terms energy: -801.954574 where: bonds (distance) C4'-P energy: -141.104 bonds (distance) P-C4' energy: -150.615 flat angles C4'-P-C4' energy: -162.365 flat angles P-C4'-P energy: -122.291 tors. eta vs tors. theta energy: -225.580 Dist. restrs. and SS energy: -172.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -2308.575928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.575928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.522758 (E_RNA) where: Base-Base interactions energy: -1395.327 where: short stacking energy: -645.500 Base-Backbone interact. energy: -2.356 local terms energy: -732.840492 where: bonds (distance) C4'-P energy: -143.468 bonds (distance) P-C4' energy: -137.054 flat angles C4'-P-C4' energy: -160.715 flat angles P-C4'-P energy: -103.758 tors. eta vs tors. theta energy: -187.846 Dist. restrs. and SS energy: -178.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -2275.458395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.458395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.126868 (E_RNA) where: Base-Base interactions energy: -1350.484 where: short stacking energy: -649.073 Base-Backbone interact. energy: -1.316 local terms energy: -737.326780 where: bonds (distance) C4'-P energy: -128.005 bonds (distance) P-C4' energy: -144.878 flat angles C4'-P-C4' energy: -163.947 flat angles P-C4'-P energy: -113.137 tors. eta vs tors. theta energy: -187.360 Dist. restrs. and SS energy: -186.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -2134.669945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.669945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.666988 (E_RNA) where: Base-Base interactions energy: -1292.108 where: short stacking energy: -593.633 Base-Backbone interact. energy: 0.798 local terms energy: -676.357144 where: bonds (distance) C4'-P energy: -125.376 bonds (distance) P-C4' energy: -144.529 flat angles C4'-P-C4' energy: -138.912 flat angles P-C4'-P energy: -97.678 tors. eta vs tors. theta energy: -169.862 Dist. restrs. and SS energy: -167.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1891.587278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.587278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.527152 (E_RNA) where: Base-Base interactions energy: -1080.426 where: short stacking energy: -504.276 Base-Backbone interact. energy: -1.109 local terms energy: -641.991978 where: bonds (distance) C4'-P energy: -140.869 bonds (distance) P-C4' energy: -139.040 flat angles C4'-P-C4' energy: -128.413 flat angles P-C4'-P energy: -96.568 tors. eta vs tors. theta energy: -137.101 Dist. restrs. and SS energy: -168.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1829.587040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.587040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.618445 (E_RNA) where: Base-Base interactions energy: -1088.168 where: short stacking energy: -481.860 Base-Backbone interact. energy: -2.155 local terms energy: -557.294835 where: bonds (distance) C4'-P energy: -110.364 bonds (distance) P-C4' energy: -131.232 flat angles C4'-P-C4' energy: -125.586 flat angles P-C4'-P energy: -65.793 tors. eta vs tors. theta energy: -124.320 Dist. restrs. and SS energy: -181.969 (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: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1535.831383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.831383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.183572 (E_RNA) where: Base-Base interactions energy: -836.145 where: short stacking energy: -405.324 Base-Backbone interact. energy: 1.676 local terms energy: -532.714420 where: bonds (distance) C4'-P energy: -122.531 bonds (distance) P-C4' energy: -122.327 flat angles C4'-P-C4' energy: -135.629 flat angles P-C4'-P energy: -82.460 tors. eta vs tors. theta energy: -69.768 Dist. restrs. and SS energy: -168.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1304.149116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.149116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.712555 (E_RNA) where: Base-Base interactions energy: -664.686 where: short stacking energy: -304.085 Base-Backbone interact. energy: 0.631 local terms energy: -454.658258 where: bonds (distance) C4'-P energy: -111.584 bonds (distance) P-C4' energy: -112.580 flat angles C4'-P-C4' energy: -113.045 flat angles P-C4'-P energy: -80.554 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: -185.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1273.926596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.926596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.940974 (E_RNA) where: Base-Base interactions energy: -625.982 where: short stacking energy: -319.422 Base-Backbone interact. energy: 0.349 local terms energy: -473.307904 where: bonds (distance) C4'-P energy: -120.198 bonds (distance) P-C4' energy: -116.534 flat angles C4'-P-C4' energy: -115.955 flat angles P-C4'-P energy: -64.291 tors. eta vs tors. theta energy: -56.329 Dist. restrs. and SS energy: -174.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1086.688938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.688938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.310278 (E_RNA) where: Base-Base interactions energy: -530.512 where: short stacking energy: -211.956 Base-Backbone interact. energy: 6.826 local terms energy: -406.624202 where: bonds (distance) C4'-P energy: -122.949 bonds (distance) P-C4' energy: -128.589 flat angles C4'-P-C4' energy: -83.864 flat angles P-C4'-P energy: -65.764 tors. eta vs tors. theta energy: -5.458 Dist. restrs. and SS energy: -156.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -2529.227351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.227351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.128678 (E_RNA) where: Base-Base interactions energy: -1540.765 where: short stacking energy: -737.981 Base-Backbone interact. energy: -0.128 local terms energy: -812.236182 where: bonds (distance) C4'-P energy: -147.620 bonds (distance) P-C4' energy: -158.393 flat angles C4'-P-C4' energy: -168.593 flat angles P-C4'-P energy: -109.885 tors. eta vs tors. theta energy: -227.745 Dist. restrs. and SS energy: -176.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -2365.926452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.926452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.150474 (E_RNA) where: Base-Base interactions energy: -1397.629 where: short stacking energy: -664.439 Base-Backbone interact. energy: -4.009 local terms energy: -777.512320 where: bonds (distance) C4'-P energy: -140.916 bonds (distance) P-C4' energy: -154.049 flat angles C4'-P-C4' energy: -160.299 flat angles P-C4'-P energy: -115.363 tors. eta vs tors. theta energy: -206.885 Dist. restrs. and SS energy: -186.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -2257.313401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.313401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.270852 (E_RNA) where: Base-Base interactions energy: -1344.858 where: short stacking energy: -626.629 Base-Backbone interact. energy: -3.338 local terms energy: -729.074687 where: bonds (distance) C4'-P energy: -133.155 bonds (distance) P-C4' energy: -152.274 flat angles C4'-P-C4' energy: -153.329 flat angles P-C4'-P energy: -102.678 tors. eta vs tors. theta energy: -187.640 Dist. restrs. and SS energy: -180.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -2141.523470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.523470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.989422 (E_RNA) where: Base-Base interactions energy: -1270.875 where: short stacking energy: -568.701 Base-Backbone interact. energy: -1.839 local terms energy: -701.275223 where: bonds (distance) C4'-P energy: -129.105 bonds (distance) P-C4' energy: -136.107 flat angles C4'-P-C4' energy: -160.944 flat angles P-C4'-P energy: -111.609 tors. eta vs tors. theta energy: -163.511 Dist. restrs. and SS energy: -167.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1892.597299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.597299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.952819 (E_RNA) where: Base-Base interactions energy: -1088.600 where: short stacking energy: -505.639 Base-Backbone interact. energy: 2.859 local terms energy: -644.211267 where: bonds (distance) C4'-P energy: -134.017 bonds (distance) P-C4' energy: -129.819 flat angles C4'-P-C4' energy: -142.630 flat angles P-C4'-P energy: -86.078 tors. eta vs tors. theta energy: -151.667 Dist. restrs. and SS energy: -162.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1811.086855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.086855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.469142 (E_RNA) where: Base-Base interactions energy: -1052.359 where: short stacking energy: -465.463 Base-Backbone interact. energy: -0.315 local terms energy: -579.794883 where: bonds (distance) C4'-P energy: -129.747 bonds (distance) P-C4' energy: -117.297 flat angles C4'-P-C4' energy: -136.758 flat angles P-C4'-P energy: -83.164 tors. eta vs tors. theta energy: -112.828 Dist. restrs. and SS energy: -178.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1536.057158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.057158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.687955 (E_RNA) where: Base-Base interactions energy: -854.071 where: short stacking energy: -388.235 Base-Backbone interact. energy: 1.390 local terms energy: -517.006565 where: bonds (distance) C4'-P energy: -125.137 bonds (distance) P-C4' energy: -127.967 flat angles C4'-P-C4' energy: -124.786 flat angles P-C4'-P energy: -72.854 tors. eta vs tors. theta energy: -66.262 Dist. restrs. and SS energy: -166.369 (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: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1270.659631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.659631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.070839 (E_RNA) where: Base-Base interactions energy: -641.871 where: short stacking energy: -303.053 Base-Backbone interact. energy: -1.613 local terms energy: -434.587474 where: bonds (distance) C4'-P energy: -119.802 bonds (distance) P-C4' energy: -124.642 flat angles C4'-P-C4' energy: -93.066 flat angles P-C4'-P energy: -79.209 tors. eta vs tors. theta energy: -17.870 Dist. restrs. and SS energy: -192.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1245.895078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.895078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.901985 (E_RNA) where: Base-Base interactions energy: -598.201 where: short stacking energy: -297.841 Base-Backbone interact. energy: -1.747 local terms energy: -449.954163 where: bonds (distance) C4'-P energy: -106.598 bonds (distance) P-C4' energy: -120.441 flat angles C4'-P-C4' energy: -115.888 flat angles P-C4'-P energy: -75.757 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: -195.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1122.903269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.903269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.281848 (E_RNA) where: Base-Base interactions energy: -541.667 where: short stacking energy: -237.315 Base-Backbone interact. energy: 2.425 local terms energy: -413.039605 where: bonds (distance) C4'-P energy: -106.178 bonds (distance) P-C4' energy: -119.378 flat angles C4'-P-C4' energy: -124.692 flat angles P-C4'-P energy: -55.182 tors. eta vs tors. theta energy: -7.610 Dist. restrs. and SS energy: -170.621 (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: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -2539.802991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.802991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.257580 (E_RNA) where: Base-Base interactions energy: -1567.194 where: short stacking energy: -762.868 Base-Backbone interact. energy: -0.890 local terms energy: -796.173649 where: bonds (distance) C4'-P energy: -135.416 bonds (distance) P-C4' energy: -149.217 flat angles C4'-P-C4' energy: -161.741 flat angles P-C4'-P energy: -109.595 tors. eta vs tors. theta energy: -240.204 Dist. restrs. and SS energy: -175.545 (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: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -2386.585073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.585073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.734837 (E_RNA) where: Base-Base interactions energy: -1425.098 where: short stacking energy: -666.809 Base-Backbone interact. energy: -3.450 local terms energy: -777.186268 where: bonds (distance) C4'-P energy: -144.467 bonds (distance) P-C4' energy: -155.169 flat angles C4'-P-C4' energy: -151.167 flat angles P-C4'-P energy: -109.535 tors. eta vs tors. theta energy: -216.848 Dist. restrs. and SS energy: -180.850 (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: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -2207.566412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.566412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.995363 (E_RNA) where: Base-Base interactions energy: -1313.615 where: short stacking energy: -627.686 Base-Backbone interact. energy: -1.540 local terms energy: -710.840095 where: bonds (distance) C4'-P energy: -143.208 bonds (distance) P-C4' energy: -130.074 flat angles C4'-P-C4' energy: -153.403 flat angles P-C4'-P energy: -92.270 tors. eta vs tors. theta energy: -191.884 Dist. restrs. and SS energy: -181.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -2163.798868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.798868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.478661 (E_RNA) where: Base-Base interactions energy: -1333.499 where: short stacking energy: -604.645 Base-Backbone interact. energy: 3.416 local terms energy: -663.395593 where: bonds (distance) C4'-P energy: -104.832 bonds (distance) P-C4' energy: -135.039 flat angles C4'-P-C4' energy: -147.305 flat angles P-C4'-P energy: -107.268 tors. eta vs tors. theta energy: -168.952 Dist. restrs. and SS energy: -170.320 (S_DIST_RNA) chem. 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: -1896.683386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.683386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.506674 (E_RNA) where: Base-Base interactions energy: -1090.084 where: short stacking energy: -491.542 Base-Backbone interact. energy: -3.200 local terms energy: -632.222510 where: bonds (distance) C4'-P energy: -125.573 bonds (distance) P-C4' energy: -137.310 flat angles C4'-P-C4' energy: -135.697 flat angles P-C4'-P energy: -91.819 tors. eta vs tors. theta energy: -141.824 Dist. restrs. and SS energy: -171.177 (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: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1757.361200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.361200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.086623 (E_RNA) where: Base-Base interactions energy: -1037.125 where: short stacking energy: -479.498 Base-Backbone interact. energy: 0.404 local terms energy: -543.365243 where: bonds (distance) C4'-P energy: -119.504 bonds (distance) P-C4' energy: -112.029 flat angles C4'-P-C4' energy: -131.206 flat angles P-C4'-P energy: -70.874 tors. eta vs tors. theta energy: -109.752 Dist. restrs. and SS energy: -177.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1600.415126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.415126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.138337 (E_RNA) where: Base-Base interactions energy: -875.104 where: short stacking energy: -399.512 Base-Backbone interact. energy: -1.612 local terms energy: -540.422927 where: bonds (distance) C4'-P energy: -114.334 bonds (distance) P-C4' energy: -122.481 flat angles C4'-P-C4' energy: -124.495 flat angles P-C4'-P energy: -84.032 tors. eta vs tors. theta energy: -95.080 Dist. restrs. and SS energy: -183.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1311.953880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.953880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.070948 (E_RNA) where: Base-Base interactions energy: -652.855 where: short stacking energy: -326.972 Base-Backbone interact. energy: -1.529 local terms energy: -480.687698 where: bonds (distance) C4'-P energy: -96.618 bonds (distance) P-C4' energy: -136.382 flat angles C4'-P-C4' energy: -121.357 flat angles P-C4'-P energy: -78.894 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: -176.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1237.747577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.747577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.124759 (E_RNA) where: Base-Base interactions energy: -630.579 where: short stacking energy: -309.004 Base-Backbone interact. energy: -0.079 local terms energy: -429.466470 where: bonds (distance) C4'-P energy: -89.001 bonds (distance) P-C4' energy: -123.563 flat angles C4'-P-C4' energy: -117.888 flat angles P-C4'-P energy: -65.543 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: -177.623 (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: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1183.445726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.445726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.521143 (E_RNA) where: Base-Base interactions energy: -563.946 where: short stacking energy: -264.789 Base-Backbone interact. energy: -0.880 local terms energy: -433.695389 where: bonds (distance) C4'-P energy: -123.720 bonds (distance) P-C4' energy: -118.279 flat angles C4'-P-C4' energy: -112.310 flat angles P-C4'-P energy: -58.210 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: -184.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -2547.608139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.608139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.951906 (E_RNA) where: Base-Base interactions energy: -1550.896 where: short stacking energy: -746.178 Base-Backbone interact. energy: -1.610 local terms energy: -819.445471 where: bonds (distance) C4'-P energy: -147.000 bonds (distance) P-C4' energy: -153.555 flat angles C4'-P-C4' energy: -161.264 flat angles P-C4'-P energy: -127.178 tors. eta vs tors. theta energy: -230.448 Dist. restrs. and SS energy: -175.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -2346.162812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.162812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.953497 (E_RNA) where: Base-Base interactions energy: -1411.277 where: short stacking energy: -654.012 Base-Backbone interact. energy: -1.773 local terms energy: -750.903555 where: bonds (distance) C4'-P energy: -125.076 bonds (distance) P-C4' energy: -146.972 flat angles C4'-P-C4' energy: -160.122 flat angles P-C4'-P energy: -115.759 tors. eta vs tors. theta energy: -202.975 Dist. restrs. and SS energy: -182.209 (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: 227 Temperature: 1.000000 Total energy: -2202.889497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.889497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.786072 (E_RNA) where: Base-Base interactions energy: -1316.482 where: short stacking energy: -609.896 Base-Backbone interact. energy: -0.735 local terms energy: -702.569381 where: bonds (distance) C4'-P energy: -146.362 bonds (distance) P-C4' energy: -123.984 flat angles C4'-P-C4' energy: -146.310 flat angles P-C4'-P energy: -101.721 tors. eta vs tors. theta energy: -184.193 Dist. restrs. and SS energy: -183.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -2176.725789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.725789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.507879 (E_RNA) where: Base-Base interactions energy: -1301.272 where: short stacking energy: -617.290 Base-Backbone interact. energy: -0.011 local terms energy: -710.224683 where: bonds (distance) C4'-P energy: -142.996 bonds (distance) P-C4' energy: -131.998 flat angles C4'-P-C4' energy: -157.627 flat angles P-C4'-P energy: -103.615 tors. eta vs tors. theta energy: -173.988 Dist. restrs. and SS energy: -165.218 (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: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1944.592045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.592045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.062750 (E_RNA) where: Base-Base interactions energy: -1149.878 where: short stacking energy: -545.403 Base-Backbone interact. energy: 0.210 local terms energy: -625.394946 where: bonds (distance) C4'-P energy: -130.909 bonds (distance) P-C4' energy: -122.040 flat angles C4'-P-C4' energy: -143.699 flat angles P-C4'-P energy: -76.111 tors. eta vs tors. theta energy: -152.637 Dist. restrs. and SS energy: -169.529 (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: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1746.600214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.600214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.268107 (E_RNA) where: Base-Base interactions energy: -982.715 where: short stacking energy: -469.261 Base-Backbone interact. energy: 1.782 local terms energy: -587.335074 where: bonds (distance) C4'-P energy: -113.938 bonds (distance) P-C4' energy: -123.144 flat angles C4'-P-C4' energy: -143.674 flat angles P-C4'-P energy: -95.722 tors. eta vs tors. theta energy: -110.858 Dist. restrs. and SS energy: -178.332 (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: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1607.714070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.714070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.261946 (E_RNA) where: Base-Base interactions energy: -899.412 where: short stacking energy: -388.435 Base-Backbone interact. energy: -1.483 local terms energy: -521.366891 where: bonds (distance) C4'-P energy: -114.304 bonds (distance) P-C4' energy: -123.186 flat angles C4'-P-C4' energy: -111.109 flat angles P-C4'-P energy: -82.691 tors. eta vs tors. theta energy: -90.076 Dist. restrs. and SS energy: -185.452 (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: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1323.387618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.387618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.135415 (E_RNA) where: Base-Base interactions energy: -672.755 where: short stacking energy: -320.919 Base-Backbone interact. energy: 5.919 local terms energy: -467.299598 where: bonds (distance) C4'-P energy: -109.645 bonds (distance) P-C4' energy: -124.994 flat angles C4'-P-C4' energy: -111.784 flat angles P-C4'-P energy: -80.830 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: -189.252 (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: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1269.037563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.037563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.877224 (E_RNA) where: Base-Base interactions energy: -632.747 where: short stacking energy: -285.045 Base-Backbone interact. energy: -0.104 local terms energy: -460.026144 where: bonds (distance) C4'-P energy: -117.548 bonds (distance) P-C4' energy: -122.453 flat angles C4'-P-C4' energy: -113.930 flat angles P-C4'-P energy: -67.858 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: -176.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1138.763846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.763846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.609685 (E_RNA) where: Base-Base interactions energy: -542.725 where: short stacking energy: -268.994 Base-Backbone interact. energy: 5.333 local terms energy: -418.218412 where: bonds (distance) C4'-P energy: -108.893 bonds (distance) P-C4' energy: -108.041 flat angles C4'-P-C4' energy: -106.096 flat angles P-C4'-P energy: -86.852 tors. eta vs tors. theta energy: -8.336 Dist. restrs. and SS energy: -183.154 (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: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -2516.290898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.290898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.712684 (E_RNA) where: Base-Base interactions energy: -1513.865 where: short stacking energy: -732.712 Base-Backbone interact. energy: -0.859 local terms energy: -830.989024 where: bonds (distance) C4'-P energy: -149.731 bonds (distance) P-C4' energy: -161.068 flat angles C4'-P-C4' energy: -171.842 flat angles P-C4'-P energy: -115.686 tors. eta vs tors. theta energy: -232.662 Dist. restrs. and SS energy: -170.578 (S_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: 228 Temperature: 0.950000 Total energy: -2360.145256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.145256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.562692 (E_RNA) where: Base-Base interactions energy: -1417.372 where: short stacking energy: -681.098 Base-Backbone interact. energy: 1.659 local terms energy: -763.849367 where: bonds (distance) C4'-P energy: -131.226 bonds (distance) P-C4' energy: -138.416 flat angles C4'-P-C4' energy: -175.652 flat angles P-C4'-P energy: -113.213 tors. eta vs tors. theta energy: -205.343 Dist. restrs. and SS energy: -180.583 (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: 228 Temperature: 1.000000 Total energy: -2230.955663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.955663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.341492 (E_RNA) where: Base-Base interactions energy: -1313.867 where: short stacking energy: -624.776 Base-Backbone interact. energy: 1.795 local terms energy: -740.269649 where: bonds (distance) C4'-P energy: -151.060 bonds (distance) P-C4' energy: -150.240 flat angles C4'-P-C4' energy: -161.063 flat angles P-C4'-P energy: -97.640 tors. eta vs tors. theta energy: -180.266 Dist. restrs. and SS energy: -178.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -2121.721128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.721128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.613591 (E_RNA) where: Base-Base interactions energy: -1273.826 where: short stacking energy: -579.300 Base-Backbone interact. energy: 1.148 local terms energy: -677.936120 where: bonds (distance) C4'-P energy: -133.174 bonds (distance) P-C4' energy: -131.384 flat angles C4'-P-C4' energy: -147.784 flat angles P-C4'-P energy: -95.459 tors. eta vs tors. theta energy: -170.134 Dist. restrs. and SS energy: -171.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1965.326443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.326443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.065691 (E_RNA) where: Base-Base interactions energy: -1137.602 where: short stacking energy: -532.173 Base-Backbone interact. energy: 2.624 local terms energy: -665.087268 where: bonds (distance) C4'-P energy: -144.648 bonds (distance) P-C4' energy: -115.893 flat angles C4'-P-C4' energy: -154.205 flat angles P-C4'-P energy: -99.213 tors. eta vs tors. theta energy: -151.128 Dist. restrs. and SS energy: -165.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1755.791297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.791297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.118809 (E_RNA) where: Base-Base interactions energy: -967.968 where: short stacking energy: -463.198 Base-Backbone interact. energy: 5.039 local terms energy: -610.190380 where: bonds (distance) C4'-P energy: -130.877 bonds (distance) P-C4' energy: -136.305 flat angles C4'-P-C4' energy: -125.867 flat angles P-C4'-P energy: -98.417 tors. eta vs tors. theta energy: -118.725 Dist. restrs. and SS energy: -182.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1620.891845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.891845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.025861 (E_RNA) where: Base-Base interactions energy: -881.093 where: short stacking energy: -430.621 Base-Backbone interact. energy: 1.038 local terms energy: -554.970490 where: bonds (distance) C4'-P energy: -107.069 bonds (distance) P-C4' energy: -129.704 flat angles C4'-P-C4' energy: -124.099 flat angles P-C4'-P energy: -97.380 tors. eta vs tors. theta energy: -96.718 Dist. restrs. and SS energy: -185.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1314.536550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.536550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.958157 (E_RNA) where: Base-Base interactions energy: -672.985 where: short stacking energy: -333.984 Base-Backbone interact. energy: 1.954 local terms energy: -464.927130 where: bonds (distance) C4'-P energy: -117.127 bonds (distance) P-C4' energy: -113.502 flat angles C4'-P-C4' energy: -108.763 flat angles P-C4'-P energy: -77.464 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: -178.578 (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: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1183.274492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.274492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.279571 (E_RNA) where: Base-Base interactions energy: -574.952 where: short stacking energy: -269.989 Base-Backbone interact. energy: -3.791 local terms energy: -429.536480 where: bonds (distance) C4'-P energy: -103.829 bonds (distance) P-C4' energy: -123.043 flat angles C4'-P-C4' energy: -113.137 flat angles P-C4'-P energy: -64.330 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: -174.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1199.518934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.518934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.504157 (E_RNA) where: Base-Base interactions energy: -588.088 where: short stacking energy: -266.691 Base-Backbone interact. energy: 4.577 local terms energy: -441.992920 where: bonds (distance) C4'-P energy: -101.649 bonds (distance) P-C4' energy: -134.169 flat angles C4'-P-C4' energy: -107.594 flat angles P-C4'-P energy: -71.885 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: -174.015 (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: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -2562.307028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.307028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.374092 (E_RNA) where: Base-Base interactions energy: -1585.319 where: short stacking energy: -745.124 Base-Backbone interact. energy: -1.441 local terms energy: -794.613506 where: bonds (distance) C4'-P energy: -123.021 bonds (distance) P-C4' energy: -147.801 flat angles C4'-P-C4' energy: -179.883 flat angles P-C4'-P energy: -110.335 tors. eta vs tors. theta energy: -233.574 Dist. restrs. and SS energy: -180.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -2308.461544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.461544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.658963 (E_RNA) where: Base-Base interactions energy: -1401.973 where: short stacking energy: -674.254 Base-Backbone interact. energy: -3.309 local terms energy: -721.376569 where: bonds (distance) C4'-P energy: -132.291 bonds (distance) P-C4' energy: -126.413 flat angles C4'-P-C4' energy: -157.398 flat angles P-C4'-P energy: -107.474 tors. eta vs tors. theta energy: -197.799 Dist. restrs. and SS energy: -181.803 (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: 229 Temperature: 1.000000 Total energy: -2218.293250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.293250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.221214 (E_RNA) where: Base-Base interactions energy: -1349.559 where: short stacking energy: -613.458 Base-Backbone interact. energy: -0.853 local terms energy: -688.809565 where: bonds (distance) C4'-P energy: -129.466 bonds (distance) P-C4' energy: -135.295 flat angles C4'-P-C4' energy: -155.785 flat angles P-C4'-P energy: -96.850 tors. eta vs tors. theta energy: -171.414 Dist. restrs. and SS energy: -179.072 (S_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: 229 Temperature: 1.050000 Total energy: -2133.602208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.602208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.109091 (E_RNA) where: Base-Base interactions energy: -1280.108 where: short stacking energy: -568.698 Base-Backbone interact. energy: -2.008 local terms energy: -679.992784 where: bonds (distance) C4'-P energy: -145.462 bonds (distance) P-C4' energy: -127.895 flat angles C4'-P-C4' energy: -156.504 flat angles P-C4'-P energy: -76.772 tors. eta vs tors. theta energy: -173.359 Dist. restrs. and SS energy: -171.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1935.408640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.408640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.948207 (E_RNA) where: Base-Base interactions energy: -1154.684 where: short stacking energy: -536.260 Base-Backbone interact. energy: 1.869 local terms energy: -617.132878 where: bonds (distance) C4'-P energy: -123.311 bonds (distance) P-C4' energy: -117.578 flat angles C4'-P-C4' energy: -147.289 flat angles P-C4'-P energy: -78.102 tors. eta vs tors. theta energy: -150.854 Dist. restrs. and SS energy: -165.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1723.632402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.632402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.445483 (E_RNA) where: Base-Base interactions energy: -933.354 where: short stacking energy: -440.469 Base-Backbone interact. energy: -1.498 local terms energy: -600.593008 where: bonds (distance) C4'-P energy: -127.723 bonds (distance) P-C4' energy: -121.498 flat angles C4'-P-C4' energy: -145.468 flat angles P-C4'-P energy: -92.216 tors. eta vs tors. theta energy: -113.689 Dist. restrs. and SS energy: -188.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1559.478090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.478090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.507635 (E_RNA) where: Base-Base interactions energy: -858.387 where: short stacking energy: -389.611 Base-Backbone interact. energy: -5.253 local terms energy: -517.868125 where: bonds (distance) C4'-P energy: -115.004 bonds (distance) P-C4' energy: -120.846 flat angles C4'-P-C4' energy: -121.748 flat angles P-C4'-P energy: -78.189 tors. eta vs tors. theta energy: -82.081 Dist. restrs. and SS energy: -177.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1337.819662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.819662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.079471 (E_RNA) where: Base-Base interactions energy: -690.312 where: short stacking energy: -283.651 Base-Backbone interact. energy: -2.507 local terms energy: -460.260549 where: bonds (distance) C4'-P energy: -124.935 bonds (distance) P-C4' energy: -119.719 flat angles C4'-P-C4' energy: -116.613 flat angles P-C4'-P energy: -58.089 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: -184.740 (S_DIST_RNA) chem. 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: -1232.627984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.627984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.100479 (E_RNA) where: Base-Base interactions energy: -645.843 where: short stacking energy: -288.389 Base-Backbone interact. energy: -2.327 local terms energy: -403.930823 where: bonds (distance) C4'-P energy: -101.570 bonds (distance) P-C4' energy: -119.236 flat angles C4'-P-C4' energy: -102.761 flat angles P-C4'-P energy: -57.497 tors. eta vs tors. theta energy: -22.866 Dist. restrs. and SS energy: -180.528 (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: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1170.194788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.194788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.358164 (E_RNA) where: Base-Base interactions energy: -607.104 where: short stacking energy: -276.150 Base-Backbone interact. energy: 1.975 local terms energy: -393.229414 where: bonds (distance) C4'-P energy: -120.779 bonds (distance) P-C4' energy: -128.545 flat angles C4'-P-C4' energy: -83.768 flat angles P-C4'-P energy: -45.975 tors. eta vs tors. theta energy: -14.163 Dist. restrs. and SS energy: -171.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -2530.223194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.223194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.510971 (E_RNA) where: Base-Base interactions energy: -1550.938 where: short stacking energy: -749.695 Base-Backbone interact. energy: 0.566 local terms energy: -802.138622 where: bonds (distance) C4'-P energy: -143.932 bonds (distance) P-C4' energy: -147.351 flat angles C4'-P-C4' energy: -154.680 flat angles P-C4'-P energy: -127.624 tors. eta vs tors. theta energy: -228.551 Dist. restrs. and SS energy: -177.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -2327.319796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.319796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.926574 (E_RNA) where: Base-Base interactions energy: -1395.563 where: short stacking energy: -672.884 Base-Backbone interact. energy: -5.386 local terms energy: -749.978123 where: bonds (distance) C4'-P energy: -134.952 bonds (distance) P-C4' energy: -143.491 flat angles C4'-P-C4' energy: -159.008 flat angles P-C4'-P energy: -105.457 tors. eta vs tors. theta energy: -207.069 Dist. restrs. and SS energy: -176.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -2217.197805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.197805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.809848 (E_RNA) where: Base-Base interactions energy: -1316.300 where: short stacking energy: -619.578 Base-Backbone interact. energy: 5.720 local terms energy: -727.229901 where: bonds (distance) C4'-P energy: -127.315 bonds (distance) P-C4' energy: -148.120 flat angles C4'-P-C4' energy: -162.697 flat angles P-C4'-P energy: -99.127 tors. eta vs tors. theta energy: -189.971 Dist. restrs. and SS energy: -179.388 (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: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1996.928857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.928857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.473186 (E_RNA) where: Base-Base interactions energy: -1196.065 where: short stacking energy: -547.131 Base-Backbone interact. energy: -0.385 local terms energy: -632.023527 where: bonds (distance) C4'-P energy: -143.223 bonds (distance) P-C4' energy: -126.890 flat angles C4'-P-C4' energy: -145.055 flat angles P-C4'-P energy: -91.812 tors. eta vs tors. theta energy: -125.044 Dist. restrs. and SS energy: -168.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1937.958916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.958916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.629053 (E_RNA) where: Base-Base interactions energy: -1113.339 where: short stacking energy: -477.914 Base-Backbone interact. energy: -2.239 local terms energy: -657.051462 where: bonds (distance) C4'-P energy: -139.065 bonds (distance) P-C4' energy: -148.668 flat angles C4'-P-C4' energy: -141.368 flat angles P-C4'-P energy: -74.641 tors. eta vs tors. theta energy: -153.308 Dist. restrs. and SS energy: -165.330 (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: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1705.156673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.156673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.843532 (E_RNA) where: Base-Base interactions energy: -928.380 where: short stacking energy: -455.033 Base-Backbone interact. energy: 1.816 local terms energy: -598.279706 where: bonds (distance) C4'-P energy: -124.707 bonds (distance) P-C4' energy: -122.497 flat angles C4'-P-C4' energy: -144.059 flat angles P-C4'-P energy: -84.575 tors. eta vs tors. theta energy: -122.442 Dist. restrs. and SS energy: -180.313 (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: 230 Temperature: 1.200000 Total energy: -1539.933619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.933619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.579010 (E_RNA) where: Base-Base interactions energy: -868.829 where: short stacking energy: -374.254 Base-Backbone interact. energy: -4.155 local terms energy: -478.595213 where: bonds (distance) C4'-P energy: -85.970 bonds (distance) P-C4' energy: -129.270 flat angles C4'-P-C4' energy: -115.789 flat angles P-C4'-P energy: -70.652 tors. eta vs tors. theta energy: -76.914 Dist. restrs. and SS energy: -188.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1367.638736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.638736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.337565 (E_RNA) where: Base-Base interactions energy: -734.449 where: short stacking energy: -346.480 Base-Backbone interact. energy: -1.141 local terms energy: -447.747525 where: bonds (distance) C4'-P energy: -95.466 bonds (distance) P-C4' energy: -128.185 flat angles C4'-P-C4' energy: -108.094 flat angles P-C4'-P energy: -70.483 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: -184.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1204.373898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.373898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.120924 (E_RNA) where: Base-Base interactions energy: -618.862 where: short stacking energy: -283.904 Base-Backbone interact. energy: 1.045 local terms energy: -404.304651 where: bonds (distance) C4'-P energy: -106.183 bonds (distance) P-C4' energy: -105.475 flat angles C4'-P-C4' energy: -111.167 flat angles P-C4'-P energy: -41.661 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: -182.253 (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: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1179.383413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.383413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.774581 (E_RNA) where: Base-Base interactions energy: -574.168 where: short stacking energy: -236.753 Base-Backbone interact. energy: -0.726 local terms energy: -419.880034 where: bonds (distance) C4'-P energy: -134.054 bonds (distance) P-C4' energy: -114.700 flat angles C4'-P-C4' energy: -95.146 flat angles P-C4'-P energy: -58.211 tors. eta vs tors. theta energy: -17.770 Dist. restrs. and SS energy: -184.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -2503.006826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.006826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.605184 (E_RNA) where: Base-Base interactions energy: -1501.135 where: short stacking energy: -715.951 Base-Backbone interact. energy: -2.341 local terms energy: -824.129516 where: bonds (distance) C4'-P energy: -151.302 bonds (distance) P-C4' energy: -155.131 flat angles C4'-P-C4' energy: -176.910 flat angles P-C4'-P energy: -107.882 tors. eta vs tors. theta energy: -232.904 Dist. restrs. and SS energy: -175.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -2328.369239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.369239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.786706 (E_RNA) where: Base-Base interactions energy: -1385.495 where: short stacking energy: -667.670 Base-Backbone interact. energy: -0.165 local terms energy: -774.126475 where: bonds (distance) C4'-P energy: -144.381 bonds (distance) P-C4' energy: -145.200 flat angles C4'-P-C4' energy: -162.073 flat angles P-C4'-P energy: -109.481 tors. eta vs tors. theta energy: -212.991 Dist. restrs. and SS energy: -168.583 (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: 231 Temperature: 1.000000 Total energy: -2205.749291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.749291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.576721 (E_RNA) where: Base-Base interactions energy: -1325.919 where: short stacking energy: -601.156 Base-Backbone interact. energy: -0.807 local terms energy: -692.850258 where: bonds (distance) C4'-P energy: -139.129 bonds (distance) P-C4' energy: -131.585 flat angles C4'-P-C4' energy: -151.676 flat angles P-C4'-P energy: -101.438 tors. eta vs tors. theta energy: -169.022 Dist. restrs. and SS energy: -186.173 (S_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: 231 Temperature: 1.050000 Total energy: -2051.772371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.772371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.825057 (E_RNA) where: Base-Base interactions energy: -1205.200 where: short stacking energy: -556.487 Base-Backbone interact. energy: -0.675 local terms energy: -664.949592 where: bonds (distance) C4'-P energy: -133.076 bonds (distance) P-C4' energy: -132.340 flat angles C4'-P-C4' energy: -159.396 flat angles P-C4'-P energy: -98.826 tors. eta vs tors. theta energy: -141.311 Dist. restrs. and SS energy: -180.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -2020.702538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.702538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.872794 (E_RNA) where: Base-Base interactions energy: -1201.648 where: short stacking energy: -539.403 Base-Backbone interact. energy: -2.483 local terms energy: -648.741439 where: bonds (distance) C4'-P energy: -111.308 bonds (distance) P-C4' energy: -139.022 flat angles C4'-P-C4' energy: -159.384 flat angles P-C4'-P energy: -84.330 tors. eta vs tors. theta energy: -154.697 Dist. restrs. and SS energy: -167.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1680.884324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.884324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.180120 (E_RNA) where: Base-Base interactions energy: -883.761 where: short stacking energy: -399.276 Base-Backbone interact. energy: -0.937 local terms energy: -616.481863 where: bonds (distance) C4'-P energy: -139.294 bonds (distance) P-C4' energy: -133.068 flat angles C4'-P-C4' energy: -145.628 flat angles P-C4'-P energy: -94.072 tors. eta vs tors. theta energy: -104.420 Dist. restrs. and SS energy: -179.704 (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: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1560.558954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.558954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.963909 (E_RNA) where: Base-Base interactions energy: -850.943 where: short stacking energy: -423.026 Base-Backbone interact. energy: -2.259 local terms energy: -528.762382 where: bonds (distance) C4'-P energy: -114.936 bonds (distance) P-C4' energy: -119.863 flat angles C4'-P-C4' energy: -134.205 flat angles P-C4'-P energy: -77.000 tors. eta vs tors. theta energy: -82.758 Dist. restrs. and SS energy: -178.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1343.595610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.595610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.036959 (E_RNA) where: Base-Base interactions energy: -696.088 where: short stacking energy: -327.639 Base-Backbone interact. energy: -0.953 local terms energy: -483.996477 where: bonds (distance) C4'-P energy: -121.126 bonds (distance) P-C4' energy: -113.226 flat angles C4'-P-C4' energy: -117.799 flat angles P-C4'-P energy: -81.149 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: -162.559 (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: 231 Temperature: 1.300000 Total energy: -1159.808003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.808003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.167183 (E_RNA) where: Base-Base interactions energy: -571.094 where: short stacking energy: -241.565 Base-Backbone interact. energy: 6.211 local terms energy: -419.284200 where: bonds (distance) C4'-P energy: -114.368 bonds (distance) P-C4' energy: -122.859 flat angles C4'-P-C4' energy: -112.979 flat angles P-C4'-P energy: -53.986 tors. eta vs tors. theta energy: -15.092 Dist. restrs. and SS energy: -175.641 (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: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1217.413457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.413457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.942797 (E_RNA) where: Base-Base interactions energy: -591.990 where: short stacking energy: -290.049 Base-Backbone interact. energy: -2.626 local terms energy: -446.326977 where: bonds (distance) C4'-P energy: -131.673 bonds (distance) P-C4' energy: -131.264 flat angles C4'-P-C4' energy: -103.129 flat angles P-C4'-P energy: -44.659 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: -176.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -2511.071128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.071128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.254376 (E_RNA) where: Base-Base interactions energy: -1531.581 where: short stacking energy: -728.946 Base-Backbone interact. energy: -2.967 local terms energy: -799.706639 where: bonds (distance) C4'-P energy: -152.947 bonds (distance) P-C4' energy: -144.020 flat angles C4'-P-C4' energy: -161.370 flat angles P-C4'-P energy: -113.352 tors. eta vs tors. theta energy: -228.018 Dist. restrs. and SS energy: -176.817 (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: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -2352.797993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.797993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.603457 (E_RNA) where: Base-Base interactions energy: -1437.410 where: short stacking energy: -710.333 Base-Backbone interact. energy: -3.093 local terms energy: -733.100457 where: bonds (distance) C4'-P energy: -120.953 bonds (distance) P-C4' energy: -151.624 flat angles C4'-P-C4' energy: -146.006 flat angles P-C4'-P energy: -111.460 tors. eta vs tors. theta energy: -203.057 Dist. restrs. and SS energy: -179.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -2217.218091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.218091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.086648 (E_RNA) where: Base-Base interactions energy: -1335.648 where: short stacking energy: -603.126 Base-Backbone interact. energy: 1.315 local terms energy: -702.753347 where: bonds (distance) C4'-P energy: -134.223 bonds (distance) P-C4' energy: -149.109 flat angles C4'-P-C4' energy: -150.823 flat angles P-C4'-P energy: -92.274 tors. eta vs tors. theta energy: -176.324 Dist. restrs. and SS energy: -180.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -2061.452467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.452467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.765975 (E_RNA) where: Base-Base interactions energy: -1232.838 where: short stacking energy: -538.511 Base-Backbone interact. energy: -2.142 local terms energy: -649.786186 where: bonds (distance) C4'-P energy: -128.539 bonds (distance) P-C4' energy: -133.218 flat angles C4'-P-C4' energy: -137.152 flat angles P-C4'-P energy: -110.301 tors. eta vs tors. theta energy: -140.576 Dist. restrs. and SS energy: -176.686 (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: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -2019.939886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.939886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.877100 (E_RNA) where: Base-Base interactions energy: -1201.604 where: short stacking energy: -526.785 Base-Backbone interact. energy: -2.118 local terms energy: -648.155817 where: bonds (distance) C4'-P energy: -120.457 bonds (distance) P-C4' energy: -139.113 flat angles C4'-P-C4' energy: -143.509 flat angles P-C4'-P energy: -88.521 tors. eta vs tors. theta energy: -156.556 Dist. restrs. and SS energy: -168.063 (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: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1655.435187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.435187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.196337 (E_RNA) where: Base-Base interactions energy: -918.564 where: short stacking energy: -438.600 Base-Backbone interact. energy: -2.861 local terms energy: -555.771908 where: bonds (distance) C4'-P energy: -120.725 bonds (distance) P-C4' energy: -131.426 flat angles C4'-P-C4' energy: -140.978 flat angles P-C4'-P energy: -59.961 tors. eta vs tors. theta energy: -102.683 Dist. restrs. and SS energy: -178.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1582.337574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.337574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.246226 (E_RNA) where: Base-Base interactions energy: -863.885 where: short stacking energy: -423.610 Base-Backbone interact. energy: -3.472 local terms energy: -539.889412 where: bonds (distance) C4'-P energy: -121.528 bonds (distance) P-C4' energy: -128.751 flat angles C4'-P-C4' energy: -115.047 flat angles P-C4'-P energy: -74.252 tors. eta vs tors. theta energy: -100.310 Dist. restrs. and SS energy: -175.091 (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: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1329.270370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.270370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.881878 (E_RNA) where: Base-Base interactions energy: -673.012 where: short stacking energy: -305.912 Base-Backbone interact. energy: 0.644 local terms energy: -479.513891 where: bonds (distance) C4'-P energy: -118.622 bonds (distance) P-C4' energy: -132.469 flat angles C4'-P-C4' energy: -118.097 flat angles P-C4'-P energy: -73.728 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: -177.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1221.257783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.257783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.855958 (E_RNA) where: Base-Base interactions energy: -631.820 where: short stacking energy: -285.818 Base-Backbone interact. energy: -0.757 local terms energy: -406.279704 where: bonds (distance) C4'-P energy: -107.152 bonds (distance) P-C4' energy: -120.652 flat angles C4'-P-C4' energy: -91.302 flat angles P-C4'-P energy: -65.422 tors. eta vs tors. theta energy: -21.752 Dist. restrs. and SS energy: -182.402 (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: 232 Temperature: 1.350000 Total energy: -1147.642607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.642607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.459668 (E_RNA) where: Base-Base interactions energy: -594.430 where: short stacking energy: -257.694 Base-Backbone interact. energy: -0.533 local terms energy: -374.496576 where: bonds (distance) C4'-P energy: -100.076 bonds (distance) P-C4' energy: -112.878 flat angles C4'-P-C4' energy: -87.175 flat angles P-C4'-P energy: -57.799 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: -178.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -2505.523090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.523090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.221083 (E_RNA) where: Base-Base interactions energy: -1522.341 where: short stacking energy: -747.770 Base-Backbone interact. energy: -2.265 local terms energy: -809.615088 where: bonds (distance) C4'-P energy: -153.967 bonds (distance) P-C4' energy: -153.264 flat angles C4'-P-C4' energy: -169.579 flat angles P-C4'-P energy: -94.136 tors. eta vs tors. theta energy: -238.669 Dist. restrs. and SS energy: -171.302 (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: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -2342.552596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.552596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.533909 (E_RNA) where: Base-Base interactions energy: -1416.839 where: short stacking energy: -703.128 Base-Backbone interact. energy: -2.165 local terms energy: -753.529935 where: bonds (distance) C4'-P energy: -128.088 bonds (distance) P-C4' energy: -146.090 flat angles C4'-P-C4' energy: -154.037 flat angles P-C4'-P energy: -121.526 tors. eta vs tors. theta energy: -203.788 Dist. restrs. and SS energy: -170.019 (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: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -2236.861816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.861816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.933812 (E_RNA) where: Base-Base interactions energy: -1335.828 where: short stacking energy: -607.311 Base-Backbone interact. energy: -0.079 local terms energy: -716.026455 where: bonds (distance) C4'-P energy: -140.731 bonds (distance) P-C4' energy: -138.805 flat angles C4'-P-C4' energy: -156.588 flat angles P-C4'-P energy: -111.420 tors. eta vs tors. theta energy: -168.483 Dist. restrs. and SS energy: -184.928 (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: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -2084.412740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.412740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.130695 (E_RNA) where: Base-Base interactions energy: -1213.867 where: short stacking energy: -553.900 Base-Backbone interact. energy: -1.483 local terms energy: -688.780095 where: bonds (distance) C4'-P energy: -132.614 bonds (distance) P-C4' energy: -126.707 flat angles C4'-P-C4' energy: -142.232 flat angles P-C4'-P energy: -116.423 tors. eta vs tors. theta energy: -170.804 Dist. restrs. and SS energy: -180.282 (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: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1962.755607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.755607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.259101 (E_RNA) where: Base-Base interactions energy: -1192.566 where: short stacking energy: -537.337 Base-Backbone interact. energy: -2.438 local terms energy: -593.254871 where: bonds (distance) C4'-P energy: -116.111 bonds (distance) P-C4' energy: -120.921 flat angles C4'-P-C4' energy: -139.431 flat angles P-C4'-P energy: -79.566 tors. eta vs tors. theta energy: -137.226 Dist. restrs. and SS energy: -174.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1654.894776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.894776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.692570 (E_RNA) where: Base-Base interactions energy: -905.678 where: short stacking energy: -416.637 Base-Backbone interact. energy: 6.895 local terms energy: -575.909678 where: bonds (distance) C4'-P energy: -127.415 bonds (distance) P-C4' energy: -122.002 flat angles C4'-P-C4' energy: -140.508 flat angles P-C4'-P energy: -87.528 tors. eta vs tors. theta energy: -98.457 Dist. restrs. and SS energy: -180.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1625.144646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.144646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.695816 (E_RNA) where: Base-Base interactions energy: -904.492 where: short stacking energy: -415.691 Base-Backbone interact. energy: -2.441 local terms energy: -540.762985 where: bonds (distance) C4'-P energy: -125.611 bonds (distance) P-C4' energy: -126.071 flat angles C4'-P-C4' energy: -128.752 flat angles P-C4'-P energy: -77.904 tors. eta vs tors. theta energy: -82.424 Dist. restrs. and SS energy: -177.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1328.129728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.129728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.966439 (E_RNA) where: Base-Base interactions energy: -687.206 where: short stacking energy: -323.729 Base-Backbone interact. energy: -0.013 local terms energy: -478.747835 where: bonds (distance) C4'-P energy: -101.404 bonds (distance) P-C4' energy: -128.745 flat angles C4'-P-C4' energy: -124.037 flat angles P-C4'-P energy: -85.489 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: -162.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1252.144021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.144021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.698566 (E_RNA) where: Base-Base interactions energy: -656.710 where: short stacking energy: -284.259 Base-Backbone interact. energy: -1.466 local terms energy: -408.522268 where: bonds (distance) C4'-P energy: -105.015 bonds (distance) P-C4' energy: -101.286 flat angles C4'-P-C4' energy: -104.979 flat angles P-C4'-P energy: -68.339 tors. eta vs tors. theta energy: -28.903 Dist. restrs. and SS energy: -185.445 (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: 233 Temperature: 1.350000 Total energy: -1153.373577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.373577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.722743 (E_RNA) where: Base-Base interactions energy: -557.337 where: short stacking energy: -244.326 Base-Backbone interact. energy: -3.992 local terms energy: -413.394097 where: bonds (distance) C4'-P energy: -98.698 bonds (distance) P-C4' energy: -118.941 flat angles C4'-P-C4' energy: -101.848 flat angles P-C4'-P energy: -69.255 tors. eta vs tors. theta energy: -24.651 Dist. restrs. and SS energy: -178.651 (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: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -2474.641614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.641614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.868724 (E_RNA) where: Base-Base interactions energy: -1503.213 where: short stacking energy: -705.605 Base-Backbone interact. energy: -0.748 local terms energy: -794.907579 where: bonds (distance) C4'-P energy: -152.110 bonds (distance) P-C4' energy: -146.905 flat angles C4'-P-C4' energy: -160.443 flat angles P-C4'-P energy: -113.061 tors. eta vs tors. theta energy: -222.389 Dist. restrs. and SS energy: -175.773 (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: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -2316.990214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.990214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.527997 (E_RNA) where: Base-Base interactions energy: -1408.192 where: short stacking energy: -694.392 Base-Backbone interact. energy: 0.122 local terms energy: -725.457696 where: bonds (distance) C4'-P energy: -116.468 bonds (distance) P-C4' energy: -148.840 flat angles C4'-P-C4' energy: -156.002 flat angles P-C4'-P energy: -98.227 tors. eta vs tors. theta energy: -205.921 Dist. restrs. and SS energy: -183.462 (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: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -2238.909989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.909989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.986163 (E_RNA) where: Base-Base interactions energy: -1334.518 where: short stacking energy: -615.886 Base-Backbone interact. energy: -1.252 local terms energy: -725.216738 where: bonds (distance) C4'-P energy: -138.009 bonds (distance) P-C4' energy: -153.102 flat angles C4'-P-C4' energy: -155.129 flat angles P-C4'-P energy: -106.646 tors. eta vs tors. theta energy: -172.330 Dist. restrs. and SS energy: -177.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -2071.254644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.254644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.239617 (E_RNA) where: Base-Base interactions energy: -1208.095 where: short stacking energy: -582.619 Base-Backbone interact. energy: -0.444 local terms energy: -684.701493 where: bonds (distance) C4'-P energy: -132.322 bonds (distance) P-C4' energy: -144.878 flat angles C4'-P-C4' energy: -157.312 flat angles P-C4'-P energy: -88.308 tors. eta vs tors. theta energy: -161.881 Dist. restrs. and SS energy: -178.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1999.925824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.925824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.424075 (E_RNA) where: Base-Base interactions energy: -1160.457 where: short stacking energy: -543.602 Base-Backbone interact. energy: -0.084 local terms energy: -662.883245 where: bonds (distance) C4'-P energy: -142.028 bonds (distance) P-C4' energy: -142.646 flat angles C4'-P-C4' energy: -137.150 flat angles P-C4'-P energy: -84.272 tors. eta vs tors. theta energy: -156.787 Dist. restrs. and SS energy: -176.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1673.113182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.113182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.734938 (E_RNA) where: Base-Base interactions energy: -900.789 where: short stacking energy: -437.041 Base-Backbone interact. energy: -1.690 local terms energy: -585.256209 where: bonds (distance) C4'-P energy: -135.224 bonds (distance) P-C4' energy: -121.889 flat angles C4'-P-C4' energy: -126.644 flat angles P-C4'-P energy: -104.274 tors. eta vs tors. theta energy: -97.226 Dist. restrs. and SS energy: -185.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1565.435015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.435015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.130868 (E_RNA) where: Base-Base interactions energy: -863.788 where: short stacking energy: -419.153 Base-Backbone interact. energy: -0.723 local terms energy: -517.619481 where: bonds (distance) C4'-P energy: -113.667 bonds (distance) P-C4' energy: -118.719 flat angles C4'-P-C4' energy: -118.609 flat angles P-C4'-P energy: -80.045 tors. eta vs tors. theta energy: -86.580 Dist. restrs. and SS energy: -183.304 (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: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1330.039859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.039859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.731480 (E_RNA) where: Base-Base interactions energy: -639.828 where: short stacking energy: -291.379 Base-Backbone interact. energy: -3.995 local terms energy: -506.908820 where: bonds (distance) C4'-P energy: -115.846 bonds (distance) P-C4' energy: -117.166 flat angles C4'-P-C4' energy: -125.445 flat angles P-C4'-P energy: -90.564 tors. eta vs tors. theta energy: -57.888 Dist. restrs. and SS energy: -179.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1296.464050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.464050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.584323 (E_RNA) where: Base-Base interactions energy: -656.111 where: short stacking energy: -298.532 Base-Backbone interact. energy: -2.673 local terms energy: -462.800588 where: bonds (distance) C4'-P energy: -129.360 bonds (distance) P-C4' energy: -114.039 flat angles C4'-P-C4' energy: -110.216 flat angles P-C4'-P energy: -65.131 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: -174.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1157.640733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.640733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.316036 (E_RNA) where: Base-Base interactions energy: -557.156 where: short stacking energy: -249.947 Base-Backbone interact. energy: 1.055 local terms energy: -417.214828 where: bonds (distance) C4'-P energy: -120.227 bonds (distance) P-C4' energy: -111.534 flat angles C4'-P-C4' energy: -109.362 flat angles P-C4'-P energy: -80.380 tors. eta vs tors. theta energy: 4.288 Dist. restrs. and SS energy: -184.325 (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: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -2506.773915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.773915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.435221 (E_RNA) where: Base-Base interactions energy: -1522.947 where: short stacking energy: -722.712 Base-Backbone interact. energy: -3.195 local terms energy: -805.293465 where: bonds (distance) C4'-P energy: -142.700 bonds (distance) P-C4' energy: -148.155 flat angles C4'-P-C4' energy: -166.277 flat angles P-C4'-P energy: -115.679 tors. eta vs tors. theta energy: -232.483 Dist. restrs. and SS energy: -175.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -2315.637420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.637420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.457522 (E_RNA) where: Base-Base interactions energy: -1375.056 where: short stacking energy: -668.438 Base-Backbone interact. energy: -4.096 local terms energy: -753.305263 where: bonds (distance) C4'-P energy: -142.160 bonds (distance) P-C4' energy: -144.300 flat angles C4'-P-C4' energy: -158.698 flat angles P-C4'-P energy: -103.803 tors. eta vs tors. theta energy: -204.343 Dist. restrs. and SS energy: -183.180 (S_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: 235 Temperature: 1.000000 Total energy: -2191.873299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.873299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.651882 (E_RNA) where: Base-Base interactions energy: -1339.147 where: short stacking energy: -623.833 Base-Backbone interact. energy: -3.151 local terms energy: -667.354110 where: bonds (distance) C4'-P energy: -127.458 bonds (distance) P-C4' energy: -137.771 flat angles C4'-P-C4' energy: -141.211 flat angles P-C4'-P energy: -96.975 tors. eta vs tors. theta energy: -163.939 Dist. restrs. and SS energy: -182.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -2063.350296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.350296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.163067 (E_RNA) where: Base-Base interactions energy: -1216.348 where: short stacking energy: -573.085 Base-Backbone interact. energy: -0.199 local terms energy: -672.615513 where: bonds (distance) C4'-P energy: -128.294 bonds (distance) P-C4' energy: -130.013 flat angles C4'-P-C4' energy: -142.474 flat angles P-C4'-P energy: -97.795 tors. eta vs tors. theta energy: -174.039 Dist. restrs. and SS energy: -174.187 (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: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -2002.606955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.606955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.864538 (E_RNA) where: Base-Base interactions energy: -1164.258 where: short stacking energy: -547.823 Base-Backbone interact. energy: 0.234 local terms energy: -651.839863 where: bonds (distance) C4'-P energy: -130.384 bonds (distance) P-C4' energy: -130.434 flat angles C4'-P-C4' energy: -144.860 flat angles P-C4'-P energy: -87.094 tors. eta vs tors. theta energy: -159.068 Dist. restrs. and SS energy: -186.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1671.401539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.401539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.519295 (E_RNA) where: Base-Base interactions energy: -922.473 where: short stacking energy: -448.944 Base-Backbone interact. energy: -3.381 local terms energy: -567.664801 where: bonds (distance) C4'-P energy: -109.993 bonds (distance) P-C4' energy: -140.674 flat angles C4'-P-C4' energy: -130.200 flat angles P-C4'-P energy: -89.382 tors. eta vs tors. theta energy: -97.416 Dist. restrs. and SS energy: -177.882 (S_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: 235 Temperature: 1.200000 Total energy: -1523.264887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.264887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.474035 (E_RNA) where: Base-Base interactions energy: -831.084 where: short stacking energy: -392.444 Base-Backbone interact. energy: -0.793 local terms energy: -509.597213 where: bonds (distance) C4'-P energy: -122.268 bonds (distance) P-C4' energy: -121.396 flat angles C4'-P-C4' energy: -121.311 flat angles P-C4'-P energy: -73.725 tors. eta vs tors. theta energy: -70.898 Dist. restrs. and SS energy: -181.791 (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: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1286.698660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.698660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.917308 (E_RNA) where: Base-Base interactions energy: -651.673 where: short stacking energy: -301.440 Base-Backbone interact. energy: 0.726 local terms energy: -461.969682 where: bonds (distance) C4'-P energy: -119.809 bonds (distance) P-C4' energy: -127.816 flat angles C4'-P-C4' energy: -104.239 flat angles P-C4'-P energy: -62.231 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: -173.781 (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: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1251.412499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.412499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.017302 (E_RNA) where: Base-Base interactions energy: -639.360 where: short stacking energy: -286.721 Base-Backbone interact. energy: -5.592 local terms energy: -428.065207 where: bonds (distance) C4'-P energy: -100.758 bonds (distance) P-C4' energy: -114.553 flat angles C4'-P-C4' energy: -110.672 flat angles P-C4'-P energy: -69.523 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: -178.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1172.370282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.370282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.982668 (E_RNA) where: Base-Base interactions energy: -602.414 where: short stacking energy: -272.214 Base-Backbone interact. energy: -0.779 local terms energy: -390.790263 where: bonds (distance) C4'-P energy: -104.135 bonds (distance) P-C4' energy: -105.249 flat angles C4'-P-C4' energy: -104.467 flat angles P-C4'-P energy: -62.324 tors. eta vs tors. theta energy: -14.615 Dist. restrs. and SS energy: -178.388 (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: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -2557.004612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.004612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.268334 (E_RNA) where: Base-Base interactions energy: -1568.126 where: short stacking energy: -746.186 Base-Backbone interact. energy: -4.926 local terms energy: -810.215620 where: bonds (distance) C4'-P energy: -153.431 bonds (distance) P-C4' energy: -138.245 flat angles C4'-P-C4' energy: -162.392 flat angles P-C4'-P energy: -116.111 tors. eta vs tors. theta energy: -240.036 Dist. restrs. and SS energy: -173.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -2377.560195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.560195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.606966 (E_RNA) where: Base-Base interactions energy: -1433.356 where: short stacking energy: -719.341 Base-Backbone interact. energy: -2.969 local terms energy: -752.282526 where: bonds (distance) C4'-P energy: -140.720 bonds (distance) P-C4' energy: -146.715 flat angles C4'-P-C4' energy: -140.200 flat angles P-C4'-P energy: -108.410 tors. eta vs tors. theta energy: -216.237 Dist. restrs. and SS energy: -188.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -2149.916772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.916772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.657361 (E_RNA) where: Base-Base interactions energy: -1263.319 where: short stacking energy: -589.797 Base-Backbone interact. energy: -3.387 local terms energy: -711.951146 where: bonds (distance) C4'-P energy: -136.912 bonds (distance) P-C4' energy: -145.882 flat angles C4'-P-C4' energy: -143.180 flat angles P-C4'-P energy: -108.560 tors. eta vs tors. theta energy: -177.418 Dist. restrs. and SS energy: -171.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -2067.403361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.403361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.942625 (E_RNA) where: Base-Base interactions energy: -1220.759 where: short stacking energy: -562.174 Base-Backbone interact. energy: -3.411 local terms energy: -664.772234 where: bonds (distance) C4'-P energy: -134.363 bonds (distance) P-C4' energy: -144.384 flat angles C4'-P-C4' energy: -141.822 flat angles P-C4'-P energy: -96.680 tors. eta vs tors. theta energy: -147.522 Dist. restrs. and SS energy: -178.461 (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: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -2009.222545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.222545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.097573 (E_RNA) where: Base-Base interactions energy: -1194.615 where: short stacking energy: -541.014 Base-Backbone interact. energy: -1.023 local terms energy: -637.459078 where: bonds (distance) C4'-P energy: -120.349 bonds (distance) P-C4' energy: -134.723 flat angles C4'-P-C4' energy: -142.467 flat angles P-C4'-P energy: -90.448 tors. eta vs tors. theta energy: -149.473 Dist. restrs. and SS energy: -176.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1701.650671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.650671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.797925 (E_RNA) where: Base-Base interactions energy: -942.657 where: short stacking energy: -463.101 Base-Backbone interact. energy: 0.160 local terms energy: -575.300222 where: bonds (distance) C4'-P energy: -114.792 bonds (distance) P-C4' energy: -131.333 flat angles C4'-P-C4' energy: -147.031 flat angles P-C4'-P energy: -80.941 tors. eta vs tors. theta energy: -101.203 Dist. restrs. and SS energy: -183.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1536.058801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.058801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.496837 (E_RNA) where: Base-Base interactions energy: -861.886 where: short stacking energy: -402.401 Base-Backbone interact. energy: 1.770 local terms energy: -501.380338 where: bonds (distance) C4'-P energy: -100.578 bonds (distance) P-C4' energy: -122.823 flat angles C4'-P-C4' energy: -124.684 flat angles P-C4'-P energy: -64.608 tors. eta vs tors. theta energy: -88.686 Dist. restrs. and SS energy: -174.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1240.974691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.974691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.617028 (E_RNA) where: Base-Base interactions energy: -627.054 where: short stacking energy: -310.632 Base-Backbone interact. energy: 1.167 local terms energy: -439.730064 where: bonds (distance) C4'-P energy: -101.230 bonds (distance) P-C4' energy: -136.881 flat angles C4'-P-C4' energy: -105.132 flat angles P-C4'-P energy: -60.028 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: -175.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1264.125869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.125869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.655592 (E_RNA) where: Base-Base interactions energy: -638.777 where: short stacking energy: -296.930 Base-Backbone interact. energy: -2.356 local terms energy: -447.521869 where: bonds (distance) C4'-P energy: -119.087 bonds (distance) P-C4' energy: -115.028 flat angles C4'-P-C4' energy: -119.885 flat angles P-C4'-P energy: -68.593 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: -175.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1166.520897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.520897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.577335 (E_RNA) where: Base-Base interactions energy: -560.497 where: short stacking energy: -256.662 Base-Backbone interact. energy: -2.502 local terms energy: -421.578143 where: bonds (distance) C4'-P energy: -115.087 bonds (distance) P-C4' energy: -111.526 flat angles C4'-P-C4' energy: -108.045 flat angles P-C4'-P energy: -55.406 tors. eta vs tors. theta energy: -31.514 Dist. restrs. and SS energy: -181.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -2567.748724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.748724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.812772 (E_RNA) where: Base-Base interactions energy: -1578.712 where: short stacking energy: -752.771 Base-Backbone interact. energy: -2.538 local terms energy: -818.562679 where: bonds (distance) C4'-P energy: -138.977 bonds (distance) P-C4' energy: -160.737 flat angles C4'-P-C4' energy: -160.630 flat angles P-C4'-P energy: -115.228 tors. eta vs tors. theta energy: -242.990 Dist. restrs. and SS energy: -167.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -2349.571760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.571760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.294568 (E_RNA) where: Base-Base interactions energy: -1404.550 where: short stacking energy: -703.438 Base-Backbone interact. energy: 1.135 local terms energy: -760.879341 where: bonds (distance) C4'-P energy: -146.932 bonds (distance) P-C4' energy: -140.454 flat angles C4'-P-C4' energy: -155.593 flat angles P-C4'-P energy: -112.316 tors. eta vs tors. theta energy: -205.585 Dist. restrs. and SS energy: -185.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -2217.490276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.490276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.281305 (E_RNA) where: Base-Base interactions energy: -1320.809 where: short stacking energy: -640.029 Base-Backbone interact. energy: -0.853 local terms energy: -721.619210 where: bonds (distance) C4'-P energy: -129.476 bonds (distance) P-C4' energy: -127.630 flat angles C4'-P-C4' energy: -152.902 flat angles P-C4'-P energy: -119.544 tors. eta vs tors. theta energy: -192.068 Dist. restrs. and SS energy: -174.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -2125.927702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.927702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.776659 (E_RNA) where: Base-Base interactions energy: -1276.864 where: short stacking energy: -551.695 Base-Backbone interact. energy: -2.909 local terms energy: -676.003749 where: bonds (distance) C4'-P energy: -148.143 bonds (distance) P-C4' energy: -138.146 flat angles C4'-P-C4' energy: -154.910 flat angles P-C4'-P energy: -81.485 tors. eta vs tors. theta energy: -153.319 Dist. restrs. and SS energy: -170.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1986.509932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.509932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.336411 (E_RNA) where: Base-Base interactions energy: -1167.638 where: short stacking energy: -537.355 Base-Backbone interact. energy: -2.177 local terms energy: -638.521242 where: bonds (distance) C4'-P energy: -117.500 bonds (distance) P-C4' energy: -126.143 flat angles C4'-P-C4' energy: -154.604 flat angles P-C4'-P energy: -99.363 tors. eta vs tors. theta energy: -140.911 Dist. restrs. and SS energy: -178.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1736.931349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.931349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.014742 (E_RNA) where: Base-Base interactions energy: -974.354 where: short stacking energy: -448.948 Base-Backbone interact. energy: -2.509 local terms energy: -576.151157 where: bonds (distance) C4'-P energy: -123.371 bonds (distance) P-C4' energy: -119.459 flat angles C4'-P-C4' energy: -130.575 flat angles P-C4'-P energy: -91.372 tors. eta vs tors. theta energy: -111.374 Dist. restrs. and SS energy: -183.917 (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: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1571.031981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.031981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.809199 (E_RNA) where: Base-Base interactions energy: -859.570 where: short stacking energy: -383.967 Base-Backbone interact. energy: -0.652 local terms energy: -516.586631 where: bonds (distance) C4'-P energy: -130.522 bonds (distance) P-C4' energy: -125.397 flat angles C4'-P-C4' energy: -122.088 flat angles P-C4'-P energy: -64.398 tors. eta vs tors. theta energy: -74.181 Dist. restrs. and SS energy: -194.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1261.966186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.966186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.538332 (E_RNA) where: Base-Base interactions energy: -619.293 where: short stacking energy: -285.653 Base-Backbone interact. energy: -1.521 local terms energy: -461.723676 where: bonds (distance) C4'-P energy: -111.998 bonds (distance) P-C4' energy: -137.609 flat angles C4'-P-C4' energy: -104.224 flat angles P-C4'-P energy: -68.794 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: -179.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1284.713680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.713680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.758270 (E_RNA) where: Base-Base interactions energy: -660.799 where: short stacking energy: -303.964 Base-Backbone interact. energy: -2.390 local terms energy: -452.569412 where: bonds (distance) C4'-P energy: -110.301 bonds (distance) P-C4' energy: -135.636 flat angles C4'-P-C4' energy: -102.385 flat angles P-C4'-P energy: -69.948 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: -168.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1177.821350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.821350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.614405 (E_RNA) where: Base-Base interactions energy: -564.576 where: short stacking energy: -243.701 Base-Backbone interact. energy: -1.761 local terms energy: -435.277497 where: bonds (distance) C4'-P energy: -122.964 bonds (distance) P-C4' energy: -121.793 flat angles C4'-P-C4' energy: -108.262 flat angles P-C4'-P energy: -71.219 tors. eta vs tors. theta energy: -11.039 Dist. restrs. and SS energy: -176.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -2528.009757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.009757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.855465 (E_RNA) where: Base-Base interactions energy: -1545.499 where: short stacking energy: -746.883 Base-Backbone interact. energy: 0.640 local terms energy: -802.996204 where: bonds (distance) C4'-P energy: -134.755 bonds (distance) P-C4' energy: -136.190 flat angles C4'-P-C4' energy: -176.127 flat angles P-C4'-P energy: -115.009 tors. eta vs tors. theta energy: -240.915 Dist. restrs. and SS energy: -180.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -2368.473080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.473080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.086924 (E_RNA) where: Base-Base interactions energy: -1408.324 where: short stacking energy: -700.907 Base-Backbone interact. energy: -2.668 local terms energy: -778.094888 where: bonds (distance) C4'-P energy: -143.634 bonds (distance) P-C4' energy: -143.928 flat angles C4'-P-C4' energy: -162.718 flat angles P-C4'-P energy: -112.812 tors. eta vs tors. theta energy: -215.003 Dist. restrs. and SS energy: -179.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -2169.795668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.795668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.291465 (E_RNA) where: Base-Base interactions energy: -1306.376 where: short stacking energy: -636.355 Base-Backbone interact. energy: -3.306 local terms energy: -686.609472 where: bonds (distance) C4'-P energy: -118.503 bonds (distance) P-C4' energy: -132.155 flat angles C4'-P-C4' energy: -158.516 flat angles P-C4'-P energy: -90.306 tors. eta vs tors. theta energy: -187.129 Dist. restrs. and SS energy: -173.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -2075.418946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.418946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.959435 (E_RNA) where: Base-Base interactions energy: -1252.715 where: short stacking energy: -566.804 Base-Backbone interact. energy: -2.784 local terms energy: -640.460172 where: bonds (distance) C4'-P energy: -130.161 bonds (distance) P-C4' energy: -123.468 flat angles C4'-P-C4' energy: -154.474 flat angles P-C4'-P energy: -93.784 tors. eta vs tors. theta energy: -138.574 Dist. restrs. and SS energy: -179.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -2018.209248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.209248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.737228 (E_RNA) where: Base-Base interactions energy: -1189.523 where: short stacking energy: -557.429 Base-Backbone interact. energy: -1.013 local terms energy: -642.201021 where: bonds (distance) C4'-P energy: -125.314 bonds (distance) P-C4' energy: -121.543 flat angles C4'-P-C4' energy: -142.006 flat angles P-C4'-P energy: -96.611 tors. eta vs tors. theta energy: -156.728 Dist. restrs. and SS energy: -185.472 (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: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1734.623367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.623367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.052167 (E_RNA) where: Base-Base interactions energy: -944.832 where: short stacking energy: -451.696 Base-Backbone interact. energy: -1.540 local terms energy: -598.680277 where: bonds (distance) C4'-P energy: -133.307 bonds (distance) P-C4' energy: -135.759 flat angles C4'-P-C4' energy: -145.408 flat angles P-C4'-P energy: -86.472 tors. eta vs tors. theta energy: -97.735 Dist. restrs. and SS energy: -189.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1506.536069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.536069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.050184 (E_RNA) where: Base-Base interactions energy: -832.209 where: short stacking energy: -375.416 Base-Backbone interact. energy: -0.594 local terms energy: -502.247207 where: bonds (distance) C4'-P energy: -128.276 bonds (distance) P-C4' energy: -112.236 flat angles C4'-P-C4' energy: -117.078 flat angles P-C4'-P energy: -78.480 tors. eta vs tors. theta energy: -66.176 Dist. restrs. and SS energy: -171.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1283.983236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.983236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.277196 (E_RNA) where: Base-Base interactions energy: -660.266 where: short stacking energy: -279.172 Base-Backbone interact. energy: 5.481 local terms energy: -445.492192 where: bonds (distance) C4'-P energy: -102.242 bonds (distance) P-C4' energy: -114.366 flat angles C4'-P-C4' energy: -120.575 flat angles P-C4'-P energy: -66.696 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: -183.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1288.781302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.781302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.063402 (E_RNA) where: Base-Base interactions energy: -646.966 where: short stacking energy: -310.134 Base-Backbone interact. energy: 4.443 local terms energy: -469.541128 where: bonds (distance) C4'-P energy: -114.226 bonds (distance) P-C4' energy: -112.692 flat angles C4'-P-C4' energy: -120.012 flat angles P-C4'-P energy: -72.763 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: -176.718 (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: 238 Temperature: 1.350000 Total energy: -1231.660177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.660177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.483952 (E_RNA) where: Base-Base interactions energy: -633.130 where: short stacking energy: -288.371 Base-Backbone interact. energy: -0.465 local terms energy: -431.889339 where: bonds (distance) C4'-P energy: -119.762 bonds (distance) P-C4' energy: -116.033 flat angles C4'-P-C4' energy: -114.968 flat angles P-C4'-P energy: -52.343 tors. eta vs tors. theta energy: -28.783 Dist. restrs. and SS energy: -166.176 (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: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -2498.412128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.412128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.372967 (E_RNA) where: Base-Base interactions energy: -1511.897 where: short stacking energy: -687.961 Base-Backbone interact. energy: -0.838 local terms energy: -805.638149 where: bonds (distance) C4'-P energy: -151.156 bonds (distance) P-C4' energy: -152.636 flat angles C4'-P-C4' energy: -161.184 flat angles P-C4'-P energy: -120.769 tors. eta vs tors. theta energy: -219.894 Dist. restrs. and SS energy: -180.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -2345.541779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.541779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.791040 (E_RNA) where: Base-Base interactions energy: -1400.444 where: short stacking energy: -667.362 Base-Backbone interact. energy: -0.656 local terms energy: -757.690920 where: bonds (distance) C4'-P energy: -136.475 bonds (distance) P-C4' energy: -147.207 flat angles C4'-P-C4' energy: -167.749 flat angles P-C4'-P energy: -107.973 tors. eta vs tors. theta energy: -198.288 Dist. restrs. and SS energy: -186.751 (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: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -2132.295561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.295561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.574535 (E_RNA) where: Base-Base interactions energy: -1257.199 where: short stacking energy: -584.202 Base-Backbone interact. energy: -4.726 local terms energy: -697.649911 where: bonds (distance) C4'-P energy: -141.744 bonds (distance) P-C4' energy: -131.235 flat angles C4'-P-C4' energy: -149.719 flat angles P-C4'-P energy: -97.386 tors. eta vs tors. theta energy: -177.566 Dist. restrs. and SS energy: -172.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -2103.744332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.744332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.108523 (E_RNA) where: Base-Base interactions energy: -1238.272 where: short stacking energy: -554.678 Base-Backbone interact. energy: -2.759 local terms energy: -681.077643 where: bonds (distance) C4'-P energy: -118.150 bonds (distance) P-C4' energy: -137.310 flat angles C4'-P-C4' energy: -157.168 flat angles P-C4'-P energy: -116.405 tors. eta vs tors. theta energy: -152.045 Dist. restrs. and SS energy: -181.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1914.964476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.964476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.279690 (E_RNA) where: Base-Base interactions energy: -1146.713 where: short stacking energy: -533.229 Base-Backbone interact. energy: -3.595 local terms energy: -590.971570 where: bonds (distance) C4'-P energy: -119.923 bonds (distance) P-C4' energy: -126.674 flat angles C4'-P-C4' energy: -127.906 flat angles P-C4'-P energy: -85.227 tors. eta vs tors. theta energy: -131.243 Dist. restrs. and SS energy: -173.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1653.675040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.675040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.769421 (E_RNA) where: Base-Base interactions energy: -917.507 where: short stacking energy: -417.520 Base-Backbone interact. energy: 2.840 local terms energy: -559.103345 where: bonds (distance) C4'-P energy: -140.688 bonds (distance) P-C4' energy: -141.170 flat angles C4'-P-C4' energy: -126.012 flat angles P-C4'-P energy: -74.785 tors. eta vs tors. theta energy: -76.448 Dist. restrs. and SS energy: -179.906 (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: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1518.123754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.123754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.552175 (E_RNA) where: Base-Base interactions energy: -823.893 where: short stacking energy: -370.982 Base-Backbone interact. energy: -2.057 local terms energy: -519.601237 where: bonds (distance) C4'-P energy: -109.012 bonds (distance) P-C4' energy: -142.981 flat angles C4'-P-C4' energy: -121.722 flat angles P-C4'-P energy: -80.482 tors. eta vs tors. theta energy: -65.404 Dist. restrs. and SS energy: -172.572 (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: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1345.819814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.819814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.810756 (E_RNA) where: Base-Base interactions energy: -709.894 where: short stacking energy: -336.116 Base-Backbone interact. energy: 0.920 local terms energy: -455.836461 where: bonds (distance) C4'-P energy: -111.659 bonds (distance) P-C4' energy: -132.639 flat angles C4'-P-C4' energy: -101.565 flat angles P-C4'-P energy: -72.929 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: -181.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1322.535544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.535544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.593282 (E_RNA) where: Base-Base interactions energy: -687.139 where: short stacking energy: -311.161 Base-Backbone interact. energy: -1.009 local terms energy: -452.444669 where: bonds (distance) C4'-P energy: -118.179 bonds (distance) P-C4' energy: -119.651 flat angles C4'-P-C4' energy: -104.935 flat angles P-C4'-P energy: -61.310 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: -181.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1226.289781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.289781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.623578 (E_RNA) where: Base-Base interactions energy: -632.352 where: short stacking energy: -273.639 Base-Backbone interact. energy: 4.887 local terms energy: -422.158546 where: bonds (distance) C4'-P energy: -120.300 bonds (distance) P-C4' energy: -103.839 flat angles C4'-P-C4' energy: -88.148 flat angles P-C4'-P energy: -73.976 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: -176.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -2515.214582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.214582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.383419 (E_RNA) where: Base-Base interactions energy: -1532.713 where: short stacking energy: -741.209 Base-Backbone interact. energy: -1.650 local terms energy: -814.019648 where: bonds (distance) C4'-P energy: -156.830 bonds (distance) P-C4' energy: -149.914 flat angles C4'-P-C4' energy: -163.995 flat angles P-C4'-P energy: -105.481 tors. eta vs tors. theta energy: -237.800 Dist. restrs. and SS energy: -166.831 (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: 240 Temperature: 0.950000 Total energy: -2334.596630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.596630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.010595 (E_RNA) where: Base-Base interactions energy: -1387.547 where: short stacking energy: -647.309 Base-Backbone interact. energy: -2.032 local terms energy: -763.432071 where: bonds (distance) C4'-P energy: -137.379 bonds (distance) P-C4' energy: -144.589 flat angles C4'-P-C4' energy: -162.836 flat angles P-C4'-P energy: -117.557 tors. eta vs tors. theta energy: -201.071 Dist. restrs. and SS energy: -181.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -2199.158299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.158299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.668378 (E_RNA) where: Base-Base interactions energy: -1296.914 where: short stacking energy: -604.574 Base-Backbone interact. energy: -0.840 local terms energy: -723.914145 where: bonds (distance) C4'-P energy: -135.336 bonds (distance) P-C4' energy: -150.182 flat angles C4'-P-C4' energy: -159.762 flat angles P-C4'-P energy: -109.108 tors. eta vs tors. theta energy: -169.527 Dist. restrs. and SS energy: -177.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -2130.115397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.115397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.964476 (E_RNA) where: Base-Base interactions energy: -1250.318 where: short stacking energy: -597.400 Base-Backbone interact. energy: -1.428 local terms energy: -703.218898 where: bonds (distance) C4'-P energy: -132.031 bonds (distance) P-C4' energy: -135.893 flat angles C4'-P-C4' energy: -148.256 flat angles P-C4'-P energy: -98.506 tors. eta vs tors. theta energy: -188.533 Dist. restrs. and SS energy: -175.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1878.741155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.741155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.396145 (E_RNA) where: Base-Base interactions energy: -1120.139 where: short stacking energy: -529.563 Base-Backbone interact. energy: 1.679 local terms energy: -595.936315 where: bonds (distance) C4'-P energy: -107.751 bonds (distance) P-C4' energy: -142.790 flat angles C4'-P-C4' energy: -132.224 flat angles P-C4'-P energy: -78.877 tors. eta vs tors. theta energy: -134.295 Dist. restrs. and SS energy: -164.345 (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: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1689.730638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.730638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.818243 (E_RNA) where: Base-Base interactions energy: -943.689 where: short stacking energy: -434.501 Base-Backbone interact. energy: -2.660 local terms energy: -565.469604 where: bonds (distance) C4'-P energy: -132.345 bonds (distance) P-C4' energy: -133.675 flat angles C4'-P-C4' energy: -137.757 flat angles P-C4'-P energy: -60.784 tors. eta vs tors. theta energy: -100.908 Dist. restrs. and SS energy: -177.912 (S_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: 240 Temperature: 1.200000 Total energy: -1538.555580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.555580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.687269 (E_RNA) where: Base-Base interactions energy: -803.547 where: short stacking energy: -389.491 Base-Backbone interact. energy: -1.015 local terms energy: -560.125289 where: bonds (distance) C4'-P energy: -121.041 bonds (distance) P-C4' energy: -145.477 flat angles C4'-P-C4' energy: -124.791 flat angles P-C4'-P energy: -85.273 tors. eta vs tors. theta energy: -83.544 Dist. restrs. and SS energy: -173.868 (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: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1331.981328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.981328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.935486 (E_RNA) where: Base-Base interactions energy: -664.486 where: short stacking energy: -303.186 Base-Backbone interact. energy: -1.154 local terms energy: -483.295687 where: bonds (distance) C4'-P energy: -112.389 bonds (distance) P-C4' energy: -129.625 flat angles C4'-P-C4' energy: -152.504 flat angles P-C4'-P energy: -41.446 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: -183.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1255.714069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.714069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.203665 (E_RNA) where: Base-Base interactions energy: -673.270 where: short stacking energy: -290.924 Base-Backbone interact. energy: -1.745 local terms energy: -399.188764 where: bonds (distance) C4'-P energy: -104.747 bonds (distance) P-C4' energy: -103.385 flat angles C4'-P-C4' energy: -92.293 flat angles P-C4'-P energy: -71.586 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: -181.510 (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: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1258.400569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.400569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.796066 (E_RNA) where: Base-Base interactions energy: -677.243 where: short stacking energy: -311.158 Base-Backbone interact. energy: 5.671 local terms energy: -410.223747 where: bonds (distance) C4'-P energy: -109.808 bonds (distance) P-C4' energy: -107.923 flat angles C4'-P-C4' energy: -97.730 flat angles P-C4'-P energy: -53.484 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: -176.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -2526.957123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.957123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.729536 (E_RNA) where: Base-Base interactions energy: -1559.776 where: short stacking energy: -730.936 Base-Backbone interact. energy: -1.559 local terms energy: -800.394522 where: bonds (distance) C4'-P energy: -135.884 bonds (distance) P-C4' energy: -155.873 flat angles C4'-P-C4' energy: -165.913 flat angles P-C4'-P energy: -113.500 tors. eta vs tors. theta energy: -229.225 Dist. restrs. and SS energy: -165.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -2340.173533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.173533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.025089 (E_RNA) where: Base-Base interactions energy: -1388.091 where: short stacking energy: -675.213 Base-Backbone interact. energy: -1.230 local terms energy: -766.704248 where: bonds (distance) C4'-P energy: -144.370 bonds (distance) P-C4' energy: -139.873 flat angles C4'-P-C4' energy: -169.799 flat angles P-C4'-P energy: -112.383 tors. eta vs tors. theta energy: -200.280 Dist. restrs. and SS energy: -184.148 (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: 241 Temperature: 1.000000 Total energy: -2178.412547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.412547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.459097 (E_RNA) where: Base-Base interactions energy: -1316.790 where: short stacking energy: -610.483 Base-Backbone interact. energy: 2.471 local terms energy: -688.140392 where: bonds (distance) C4'-P energy: -126.395 bonds (distance) P-C4' energy: -145.232 flat angles C4'-P-C4' energy: -157.227 flat angles P-C4'-P energy: -96.618 tors. eta vs tors. theta energy: -162.668 Dist. restrs. and SS energy: -175.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -2152.872244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.872244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.899300 (E_RNA) where: Base-Base interactions energy: -1270.812 where: short stacking energy: -604.390 Base-Backbone interact. energy: 1.173 local terms energy: -708.260416 where: bonds (distance) C4'-P energy: -143.708 bonds (distance) P-C4' energy: -134.837 flat angles C4'-P-C4' energy: -146.870 flat angles P-C4'-P energy: -94.910 tors. eta vs tors. theta energy: -187.935 Dist. restrs. and SS energy: -174.973 (S_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: 241 Temperature: 1.100000 Total energy: -1899.301847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.301847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.029494 (E_RNA) where: Base-Base interactions energy: -1112.000 where: short stacking energy: -521.177 Base-Backbone interact. energy: 3.949 local terms energy: -616.978387 where: bonds (distance) C4'-P energy: -127.520 bonds (distance) P-C4' energy: -132.057 flat angles C4'-P-C4' energy: -147.620 flat angles P-C4'-P energy: -84.296 tors. eta vs tors. theta energy: -125.485 Dist. restrs. and SS energy: -174.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1684.358307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.358307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.996125 (E_RNA) where: Base-Base interactions energy: -910.316 where: short stacking energy: -453.106 Base-Backbone interact. energy: -1.663 local terms energy: -602.017362 where: bonds (distance) C4'-P energy: -116.228 bonds (distance) P-C4' energy: -139.106 flat angles C4'-P-C4' energy: -143.629 flat angles P-C4'-P energy: -84.780 tors. eta vs tors. theta energy: -118.275 Dist. restrs. and SS energy: -170.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1578.963230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.963230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.039576 (E_RNA) where: Base-Base interactions energy: -886.625 where: short stacking energy: -411.720 Base-Backbone interact. energy: 10.355 local terms energy: -514.770220 where: bonds (distance) C4'-P energy: -123.805 bonds (distance) P-C4' energy: -115.461 flat angles C4'-P-C4' energy: -127.834 flat angles P-C4'-P energy: -71.409 tors. eta vs tors. theta energy: -76.261 Dist. restrs. and SS energy: -187.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1368.153516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.153516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.848412 (E_RNA) where: Base-Base interactions energy: -710.813 where: short stacking energy: -325.536 Base-Backbone interact. energy: 3.615 local terms energy: -476.650263 where: bonds (distance) C4'-P energy: -124.919 bonds (distance) P-C4' energy: -122.523 flat angles C4'-P-C4' energy: -111.779 flat angles P-C4'-P energy: -66.827 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: -184.305 (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: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1327.940576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.940576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.581291 (E_RNA) where: Base-Base interactions energy: -701.140 where: short stacking energy: -315.514 Base-Backbone interact. energy: -3.168 local terms energy: -445.273817 where: bonds (distance) C4'-P energy: -104.288 bonds (distance) P-C4' energy: -121.859 flat angles C4'-P-C4' energy: -111.500 flat angles P-C4'-P energy: -60.741 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: -178.359 (S_DIST_RNA) chem. 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: -1250.668687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.668687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.483336 (E_RNA) where: Base-Base interactions energy: -676.759 where: short stacking energy: -304.533 Base-Backbone interact. energy: 2.126 local terms energy: -409.850134 where: bonds (distance) C4'-P energy: -110.863 bonds (distance) P-C4' energy: -117.232 flat angles C4'-P-C4' energy: -99.886 flat angles P-C4'-P energy: -55.424 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: -166.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -2511.084425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.084425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.431488 (E_RNA) where: Base-Base interactions energy: -1530.003 where: short stacking energy: -709.931 Base-Backbone interact. energy: -2.263 local terms energy: -809.165341 where: bonds (distance) C4'-P energy: -145.879 bonds (distance) P-C4' energy: -145.434 flat angles C4'-P-C4' energy: -167.246 flat angles P-C4'-P energy: -125.356 tors. eta vs tors. theta energy: -225.250 Dist. restrs. and SS energy: -169.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -2316.994338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.994338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.228030 (E_RNA) where: Base-Base interactions energy: -1377.172 where: short stacking energy: -657.637 Base-Backbone interact. energy: -1.131 local terms energy: -757.925096 where: bonds (distance) C4'-P energy: -142.839 bonds (distance) P-C4' energy: -159.286 flat angles C4'-P-C4' energy: -158.646 flat angles P-C4'-P energy: -98.385 tors. eta vs tors. theta energy: -198.769 Dist. restrs. and SS energy: -180.766 (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: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -2214.874933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.874933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.238947 (E_RNA) where: Base-Base interactions energy: -1327.072 where: short stacking energy: -618.761 Base-Backbone interact. energy: 1.782 local terms energy: -708.948206 where: bonds (distance) C4'-P energy: -143.485 bonds (distance) P-C4' energy: -148.016 flat angles C4'-P-C4' energy: -142.583 flat angles P-C4'-P energy: -99.876 tors. eta vs tors. theta energy: -174.988 Dist. restrs. and SS energy: -180.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -2092.741541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.741541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.543278 (E_RNA) where: Base-Base interactions energy: -1221.295 where: short stacking energy: -548.586 Base-Backbone interact. energy: -3.245 local terms energy: -697.002885 where: bonds (distance) C4'-P energy: -134.292 bonds (distance) P-C4' energy: -138.772 flat angles C4'-P-C4' energy: -154.351 flat angles P-C4'-P energy: -101.271 tors. eta vs tors. theta energy: -168.317 Dist. restrs. and SS energy: -171.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1968.303434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.303434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.633626 (E_RNA) where: Base-Base interactions energy: -1136.755 where: short stacking energy: -529.364 Base-Backbone interact. energy: -2.712 local terms energy: -662.166768 where: bonds (distance) C4'-P energy: -128.167 bonds (distance) P-C4' energy: -139.927 flat angles C4'-P-C4' energy: -147.129 flat angles P-C4'-P energy: -95.745 tors. eta vs tors. theta energy: -151.199 Dist. restrs. and SS energy: -166.670 (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: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1630.679710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.679710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.265878 (E_RNA) where: Base-Base interactions energy: -852.027 where: short stacking energy: -400.642 Base-Backbone interact. energy: -3.393 local terms energy: -585.846781 where: bonds (distance) C4'-P energy: -126.873 bonds (distance) P-C4' energy: -145.190 flat angles C4'-P-C4' energy: -138.871 flat angles P-C4'-P energy: -72.699 tors. eta vs tors. theta energy: -102.214 Dist. restrs. and SS energy: -189.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1571.076706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.076706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.540979 (E_RNA) where: Base-Base interactions energy: -865.360 where: short stacking energy: -377.500 Base-Backbone interact. energy: -4.645 local terms energy: -526.535682 where: bonds (distance) C4'-P energy: -126.972 bonds (distance) P-C4' energy: -134.703 flat angles C4'-P-C4' energy: -128.692 flat angles P-C4'-P energy: -55.765 tors. eta vs tors. theta energy: -80.403 Dist. restrs. and SS energy: -174.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1366.799221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.799221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.850248 (E_RNA) where: Base-Base interactions energy: -689.889 where: short stacking energy: -330.499 Base-Backbone interact. energy: -2.087 local terms energy: -493.873969 where: bonds (distance) C4'-P energy: -105.249 bonds (distance) P-C4' energy: -128.857 flat angles C4'-P-C4' energy: -113.575 flat angles P-C4'-P energy: -79.279 tors. eta vs tors. theta energy: -66.915 Dist. restrs. and SS energy: -180.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1318.608084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.608084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.087196 (E_RNA) where: Base-Base interactions energy: -685.838 where: short stacking energy: -301.978 Base-Backbone interact. energy: -3.775 local terms energy: -450.474145 where: bonds (distance) C4'-P energy: -104.614 bonds (distance) P-C4' energy: -126.524 flat angles C4'-P-C4' energy: -100.984 flat angles P-C4'-P energy: -71.149 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: -178.521 (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: 242 Temperature: 1.350000 Total energy: -1173.435789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.435789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.336732 (E_RNA) where: Base-Base interactions energy: -581.230 where: short stacking energy: -261.843 Base-Backbone interact. energy: -0.468 local terms energy: -408.638694 where: bonds (distance) C4'-P energy: -125.455 bonds (distance) P-C4' energy: -124.366 flat angles C4'-P-C4' energy: -83.876 flat angles P-C4'-P energy: -53.856 tors. eta vs tors. theta energy: -21.086 Dist. restrs. and SS energy: -183.099 (S_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: 243 Temperature: 0.900000 Total energy: -2518.633686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.633686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.167932 (E_RNA) where: Base-Base interactions energy: -1552.292 where: short stacking energy: -735.164 Base-Backbone interact. energy: 1.294 local terms energy: -793.170464 where: bonds (distance) C4'-P energy: -145.849 bonds (distance) P-C4' energy: -142.871 flat angles C4'-P-C4' energy: -164.279 flat angles P-C4'-P energy: -108.393 tors. eta vs tors. theta energy: -231.778 Dist. restrs. and SS energy: -174.466 (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: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -2335.272073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.272073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.882527 (E_RNA) where: Base-Base interactions energy: -1403.899 where: short stacking energy: -668.792 Base-Backbone interact. energy: -2.145 local terms energy: -744.838530 where: bonds (distance) C4'-P energy: -133.245 bonds (distance) P-C4' energy: -133.943 flat angles C4'-P-C4' energy: -161.113 flat angles P-C4'-P energy: -114.248 tors. eta vs tors. theta energy: -202.290 Dist. restrs. and SS energy: -184.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -2185.578603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.578603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.063553 (E_RNA) where: Base-Base interactions energy: -1322.330 where: short stacking energy: -591.236 Base-Backbone interact. energy: -0.670 local terms energy: -689.063448 where: bonds (distance) C4'-P energy: -143.030 bonds (distance) P-C4' energy: -139.378 flat angles C4'-P-C4' energy: -145.140 flat angles P-C4'-P energy: -95.938 tors. eta vs tors. theta energy: -165.576 Dist. restrs. and SS energy: -173.515 (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: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -2075.373086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.373086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.177682 (E_RNA) where: Base-Base interactions energy: -1222.545 where: short stacking energy: -570.609 Base-Backbone interact. energy: -2.065 local terms energy: -672.566983 where: bonds (distance) C4'-P energy: -137.586 bonds (distance) P-C4' energy: -141.634 flat angles C4'-P-C4' energy: -149.477 flat angles P-C4'-P energy: -88.007 tors. eta vs tors. theta energy: -155.863 Dist. restrs. and SS energy: -178.195 (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: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1954.911072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.911072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.672269 (E_RNA) where: Base-Base interactions energy: -1142.602 where: short stacking energy: -513.237 Base-Backbone interact. energy: 3.304 local terms energy: -646.374351 where: bonds (distance) C4'-P energy: -135.330 bonds (distance) P-C4' energy: -143.691 flat angles C4'-P-C4' energy: -130.753 flat angles P-C4'-P energy: -90.434 tors. eta vs tors. theta energy: -146.166 Dist. restrs. and SS energy: -169.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1624.413733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.413733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.945986 (E_RNA) where: Base-Base interactions energy: -883.024 where: short stacking energy: -421.746 Base-Backbone interact. energy: 0.207 local terms energy: -559.128418 where: bonds (distance) C4'-P energy: -127.317 bonds (distance) P-C4' energy: -119.464 flat angles C4'-P-C4' energy: -130.533 flat angles P-C4'-P energy: -94.962 tors. eta vs tors. theta energy: -86.853 Dist. restrs. and SS energy: -182.468 (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: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1547.633408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.633408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.876602 (E_RNA) where: Base-Base interactions energy: -842.874 where: short stacking energy: -372.211 Base-Backbone interact. energy: 0.997 local terms energy: -519.999936 where: bonds (distance) C4'-P energy: -106.973 bonds (distance) P-C4' energy: -149.058 flat angles C4'-P-C4' energy: -124.593 flat angles P-C4'-P energy: -75.253 tors. eta vs tors. theta energy: -64.122 Dist. restrs. and SS energy: -185.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1362.925440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.925440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.589368 (E_RNA) where: Base-Base interactions energy: -708.667 where: short stacking energy: -313.259 Base-Backbone interact. energy: 2.218 local terms energy: -472.141018 where: bonds (distance) C4'-P energy: -121.900 bonds (distance) P-C4' energy: -129.089 flat angles C4'-P-C4' energy: -125.193 flat angles P-C4'-P energy: -57.948 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: -184.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1351.747622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.747622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.524907 (E_RNA) where: Base-Base interactions energy: -668.649 where: short stacking energy: -305.039 Base-Backbone interact. energy: 0.018 local terms energy: -498.893840 where: bonds (distance) C4'-P energy: -120.867 bonds (distance) P-C4' energy: -122.789 flat angles C4'-P-C4' energy: -119.967 flat angles P-C4'-P energy: -86.660 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: -184.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1204.235458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.235458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.191403 (E_RNA) where: Base-Base interactions energy: -603.894 where: short stacking energy: -274.664 Base-Backbone interact. energy: 0.570 local terms energy: -412.867498 where: bonds (distance) C4'-P energy: -111.948 bonds (distance) P-C4' energy: -110.820 flat angles C4'-P-C4' energy: -113.240 flat angles P-C4'-P energy: -69.346 tors. eta vs tors. theta energy: -7.513 Dist. restrs. and SS energy: -188.044 (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: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -2550.006491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.006491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.543981 (E_RNA) where: Base-Base interactions energy: -1565.951 where: short stacking energy: -741.889 Base-Backbone interact. energy: 1.987 local terms energy: -811.580275 where: bonds (distance) C4'-P energy: -154.527 bonds (distance) P-C4' energy: -139.360 flat angles C4'-P-C4' energy: -170.320 flat angles P-C4'-P energy: -111.900 tors. eta vs tors. theta energy: -235.474 Dist. restrs. and SS energy: -174.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -2327.261518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.261518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.134859 (E_RNA) where: Base-Base interactions energy: -1412.071 where: short stacking energy: -668.223 Base-Backbone interact. energy: -0.979 local terms energy: -740.084394 where: bonds (distance) C4'-P energy: -126.073 bonds (distance) P-C4' energy: -148.260 flat angles C4'-P-C4' energy: -161.376 flat angles P-C4'-P energy: -109.551 tors. eta vs tors. theta energy: -194.825 Dist. restrs. and SS energy: -174.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -2200.727565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.727565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.667900 (E_RNA) where: Base-Base interactions energy: -1301.760 where: short stacking energy: -580.962 Base-Backbone interact. energy: -2.112 local terms energy: -721.795831 where: bonds (distance) C4'-P energy: -147.749 bonds (distance) P-C4' energy: -139.473 flat angles C4'-P-C4' energy: -159.558 flat angles P-C4'-P energy: -107.567 tors. eta vs tors. theta energy: -167.449 Dist. restrs. and SS energy: -175.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -2056.862935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.862935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.911751 (E_RNA) where: Base-Base interactions energy: -1231.803 where: short stacking energy: -560.946 Base-Backbone interact. energy: -2.409 local terms energy: -649.699611 where: bonds (distance) C4'-P energy: -123.849 bonds (distance) P-C4' energy: -140.024 flat angles C4'-P-C4' energy: -143.914 flat angles P-C4'-P energy: -92.243 tors. eta vs tors. theta energy: -149.669 Dist. restrs. and SS energy: -172.951 (S_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: 244 Temperature: 1.100000 Total energy: -1909.721048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.721048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.937961 (E_RNA) where: Base-Base interactions energy: -1116.655 where: short stacking energy: -524.534 Base-Backbone interact. energy: -3.790 local terms energy: -615.493385 where: bonds (distance) C4'-P energy: -124.558 bonds (distance) P-C4' energy: -138.608 flat angles C4'-P-C4' energy: -132.446 flat angles P-C4'-P energy: -87.134 tors. eta vs tors. theta energy: -132.747 Dist. restrs. and SS energy: -173.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1611.569413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.569413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.125062 (E_RNA) where: Base-Base interactions energy: -857.275 where: short stacking energy: -401.098 Base-Backbone interact. energy: -3.455 local terms energy: -570.394800 where: bonds (distance) C4'-P energy: -109.841 bonds (distance) P-C4' energy: -135.240 flat angles C4'-P-C4' energy: -139.020 flat angles P-C4'-P energy: -92.256 tors. eta vs tors. theta energy: -94.038 Dist. restrs. and SS energy: -180.444 (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: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1551.259432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.259432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.168074 (E_RNA) where: Base-Base interactions energy: -846.817 where: short stacking energy: -399.692 Base-Backbone interact. energy: -0.115 local terms energy: -522.236468 where: bonds (distance) C4'-P energy: -125.220 bonds (distance) P-C4' energy: -121.541 flat angles C4'-P-C4' energy: -126.591 flat angles P-C4'-P energy: -83.018 tors. eta vs tors. theta energy: -65.866 Dist. restrs. and SS energy: -182.091 (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: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1349.432295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.432295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.812432 (E_RNA) where: Base-Base interactions energy: -708.431 where: short stacking energy: -342.237 Base-Backbone interact. energy: -0.339 local terms energy: -454.043171 where: bonds (distance) C4'-P energy: -97.001 bonds (distance) P-C4' energy: -99.425 flat angles C4'-P-C4' energy: -132.747 flat angles P-C4'-P energy: -74.753 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: -186.620 (S_DIST_RNA) chem. 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: -1225.036705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.036705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.989713 (E_RNA) where: Base-Base interactions energy: -615.995 where: short stacking energy: -283.288 Base-Backbone interact. energy: 2.545 local terms energy: -441.539456 where: bonds (distance) C4'-P energy: -120.783 bonds (distance) P-C4' energy: -124.814 flat angles C4'-P-C4' energy: -99.190 flat angles P-C4'-P energy: -72.593 tors. eta vs tors. theta energy: -24.160 Dist. restrs. and SS energy: -170.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1208.544708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.544708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.530706 (E_RNA) where: Base-Base interactions energy: -639.129 where: short stacking energy: -299.934 Base-Backbone interact. energy: -2.250 local terms energy: -396.152418 where: bonds (distance) C4'-P energy: -95.323 bonds (distance) P-C4' energy: -114.762 flat angles C4'-P-C4' energy: -103.169 flat angles P-C4'-P energy: -56.511 tors. eta vs tors. theta energy: -26.387 Dist. restrs. and SS energy: -171.014 (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: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -2536.600690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.600690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.892924 (E_RNA) where: Base-Base interactions energy: -1534.689 where: short stacking energy: -739.857 Base-Backbone interact. energy: -2.313 local terms energy: -828.889973 where: bonds (distance) C4'-P energy: -160.256 bonds (distance) P-C4' energy: -147.000 flat angles C4'-P-C4' energy: -178.054 flat angles P-C4'-P energy: -114.643 tors. eta vs tors. theta energy: -228.937 Dist. restrs. and SS energy: -170.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -2345.104221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.104221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.307379 (E_RNA) where: Base-Base interactions energy: -1394.266 where: short stacking energy: -663.527 Base-Backbone interact. energy: -2.880 local terms energy: -771.161266 where: bonds (distance) C4'-P energy: -145.018 bonds (distance) P-C4' energy: -156.789 flat angles C4'-P-C4' energy: -168.764 flat angles P-C4'-P energy: -105.672 tors. eta vs tors. theta energy: -194.918 Dist. restrs. and SS energy: -176.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -2206.089463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.089463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.417180 (E_RNA) where: Base-Base interactions energy: -1320.841 where: short stacking energy: -610.278 Base-Backbone interact. energy: 0.518 local terms energy: -707.093673 where: bonds (distance) C4'-P energy: -133.976 bonds (distance) P-C4' energy: -139.176 flat angles C4'-P-C4' energy: -157.913 flat angles P-C4'-P energy: -108.041 tors. eta vs tors. theta energy: -167.988 Dist. restrs. and SS energy: -178.672 (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: 245 Temperature: 1.050000 Total energy: -2110.518753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.518753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.952544 (E_RNA) where: Base-Base interactions energy: -1273.940 where: short stacking energy: -577.031 Base-Backbone interact. energy: 0.342 local terms energy: -662.354245 where: bonds (distance) C4'-P energy: -118.529 bonds (distance) P-C4' energy: -127.902 flat angles C4'-P-C4' energy: -160.879 flat angles P-C4'-P energy: -90.725 tors. eta vs tors. theta energy: -164.319 Dist. restrs. and SS energy: -174.566 (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: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1908.637537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.637537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.741453 (E_RNA) where: Base-Base interactions energy: -1108.451 where: short stacking energy: -514.549 Base-Backbone interact. energy: 0.975 local terms energy: -619.265229 where: bonds (distance) C4'-P energy: -117.161 bonds (distance) P-C4' energy: -122.702 flat angles C4'-P-C4' energy: -142.930 flat angles P-C4'-P energy: -93.609 tors. eta vs tors. theta energy: -142.863 Dist. restrs. and SS energy: -181.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1657.453242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.453242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.473300 (E_RNA) where: Base-Base interactions energy: -917.329 where: short stacking energy: -438.704 Base-Backbone interact. energy: -1.649 local terms energy: -559.495158 where: bonds (distance) C4'-P energy: -132.162 bonds (distance) P-C4' energy: -136.727 flat angles C4'-P-C4' energy: -135.132 flat angles P-C4'-P energy: -63.497 tors. eta vs tors. theta energy: -91.976 Dist. restrs. and SS energy: -178.980 (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: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1595.552279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.552279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.230349 (E_RNA) where: Base-Base interactions energy: -871.968 where: short stacking energy: -416.639 Base-Backbone interact. energy: 3.886 local terms energy: -550.148866 where: bonds (distance) C4'-P energy: -120.534 bonds (distance) P-C4' energy: -132.482 flat angles C4'-P-C4' energy: -119.874 flat angles P-C4'-P energy: -87.576 tors. eta vs tors. theta energy: -89.683 Dist. restrs. and SS energy: -177.322 (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: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1402.508104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.508104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.532773 (E_RNA) where: Base-Base interactions energy: -773.097 where: short stacking energy: -335.974 Base-Backbone interact. energy: 0.611 local terms energy: -458.046908 where: bonds (distance) C4'-P energy: -109.278 bonds (distance) P-C4' energy: -118.451 flat angles C4'-P-C4' energy: -105.245 flat angles P-C4'-P energy: -79.064 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: -171.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1205.656707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.656707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.094561 (E_RNA) where: Base-Base interactions energy: -604.380 where: short stacking energy: -257.650 Base-Backbone interact. energy: 4.494 local terms energy: -432.208523 where: bonds (distance) C4'-P energy: -119.454 bonds (distance) P-C4' energy: -109.797 flat angles C4'-P-C4' energy: -97.861 flat angles P-C4'-P energy: -75.138 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: -173.562 (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: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1199.327232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.327232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.863142 (E_RNA) where: Base-Base interactions energy: -615.024 where: short stacking energy: -287.968 Base-Backbone interact. energy: -3.096 local terms energy: -412.743805 where: bonds (distance) C4'-P energy: -96.961 bonds (distance) P-C4' energy: -103.584 flat angles C4'-P-C4' energy: -111.346 flat angles P-C4'-P energy: -68.802 tors. eta vs tors. theta energy: -32.050 Dist. restrs. and SS energy: -168.464 (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: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -2499.040253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.040253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.366410 (E_RNA) where: Base-Base interactions energy: -1513.377 where: short stacking energy: -735.673 Base-Backbone interact. energy: -0.978 local terms energy: -799.011182 where: bonds (distance) C4'-P energy: -125.352 bonds (distance) P-C4' energy: -153.417 flat angles C4'-P-C4' energy: -162.203 flat angles P-C4'-P energy: -129.438 tors. eta vs tors. theta energy: -228.601 Dist. restrs. and SS energy: -185.674 (S_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: 246 Temperature: 0.950000 Total energy: -2337.718812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.718812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.138746 (E_RNA) where: Base-Base interactions energy: -1451.636 where: short stacking energy: -689.660 Base-Backbone interact. energy: 1.096 local terms energy: -711.598762 where: bonds (distance) C4'-P energy: -118.075 bonds (distance) P-C4' energy: -119.797 flat angles C4'-P-C4' energy: -166.904 flat angles P-C4'-P energy: -101.138 tors. eta vs tors. theta energy: -205.685 Dist. restrs. and SS energy: -175.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -2190.832144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.832144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.131775 (E_RNA) where: Base-Base interactions energy: -1321.583 where: short stacking energy: -611.963 Base-Backbone interact. energy: -1.668 local terms energy: -691.880576 where: bonds (distance) C4'-P energy: -133.413 bonds (distance) P-C4' energy: -137.221 flat angles C4'-P-C4' energy: -138.770 flat angles P-C4'-P energy: -96.616 tors. eta vs tors. theta energy: -185.861 Dist. restrs. and SS energy: -175.700 (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: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -2120.763537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.763537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.830923 (E_RNA) where: Base-Base interactions energy: -1280.230 where: short stacking energy: -600.474 Base-Backbone interact. energy: 0.194 local terms energy: -672.794572 where: bonds (distance) C4'-P energy: -132.654 bonds (distance) P-C4' energy: -133.317 flat angles C4'-P-C4' energy: -142.860 flat angles P-C4'-P energy: -89.419 tors. eta vs tors. theta energy: -174.545 Dist. restrs. and SS energy: -167.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1957.584387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.584387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.339651 (E_RNA) where: Base-Base interactions energy: -1144.718 where: short stacking energy: -494.127 Base-Backbone interact. energy: -0.161 local terms energy: -629.460448 where: bonds (distance) C4'-P energy: -114.825 bonds (distance) P-C4' energy: -126.026 flat angles C4'-P-C4' energy: -147.937 flat angles P-C4'-P energy: -102.007 tors. eta vs tors. theta energy: -138.666 Dist. restrs. and SS energy: -183.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1600.415153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.415153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.481474 (E_RNA) where: Base-Base interactions energy: -874.091 where: short stacking energy: -413.077 Base-Backbone interact. energy: 1.499 local terms energy: -545.889270 where: bonds (distance) C4'-P energy: -116.524 bonds (distance) P-C4' energy: -117.631 flat angles C4'-P-C4' energy: -135.382 flat angles P-C4'-P energy: -84.068 tors. eta vs tors. theta energy: -92.285 Dist. restrs. and SS energy: -181.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1624.208665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.208665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.618677 (E_RNA) where: Base-Base interactions energy: -916.506 where: short stacking energy: -410.732 Base-Backbone interact. energy: -4.070 local terms energy: -517.043028 where: bonds (distance) C4'-P energy: -125.487 bonds (distance) P-C4' energy: -114.978 flat angles C4'-P-C4' energy: -141.388 flat angles P-C4'-P energy: -61.252 tors. eta vs tors. theta energy: -73.938 Dist. restrs. and SS energy: -186.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1329.661486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.661486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.448152 (E_RNA) where: Base-Base interactions energy: -674.221 where: short stacking energy: -314.427 Base-Backbone interact. energy: 1.024 local terms energy: -484.251969 where: bonds (distance) C4'-P energy: -116.239 bonds (distance) P-C4' energy: -133.512 flat angles C4'-P-C4' energy: -136.641 flat angles P-C4'-P energy: -51.796 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: -172.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1221.597259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.597259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.929146 (E_RNA) where: Base-Base interactions energy: -606.470 where: short stacking energy: -293.598 Base-Backbone interact. energy: -1.469 local terms energy: -444.990639 where: bonds (distance) C4'-P energy: -125.326 bonds (distance) P-C4' energy: -125.116 flat angles C4'-P-C4' energy: -101.661 flat angles P-C4'-P energy: -55.589 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: -168.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1247.608235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.608235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.842020 (E_RNA) where: Base-Base interactions energy: -604.272 where: short stacking energy: -300.734 Base-Backbone interact. energy: -1.030 local terms energy: -466.539788 where: bonds (distance) C4'-P energy: -121.595 bonds (distance) P-C4' energy: -109.939 flat angles C4'-P-C4' energy: -107.579 flat angles P-C4'-P energy: -73.211 tors. eta vs tors. theta energy: -54.215 Dist. restrs. and SS energy: -175.766 (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: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -2499.077339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.077339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.782796 (E_RNA) where: Base-Base interactions energy: -1504.519 where: short stacking energy: -733.936 Base-Backbone interact. energy: -2.379 local terms energy: -812.884177 where: bonds (distance) C4'-P energy: -137.482 bonds (distance) P-C4' energy: -154.179 flat angles C4'-P-C4' energy: -165.567 flat angles P-C4'-P energy: -125.950 tors. eta vs tors. theta energy: -229.706 Dist. restrs. and SS energy: -179.295 (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: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -2355.097156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.097156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.212476 (E_RNA) where: Base-Base interactions energy: -1419.803 where: short stacking energy: -690.699 Base-Backbone interact. energy: -2.657 local terms energy: -755.751972 where: bonds (distance) C4'-P energy: -129.836 bonds (distance) P-C4' energy: -148.236 flat angles C4'-P-C4' energy: -163.627 flat angles P-C4'-P energy: -113.051 tors. eta vs tors. theta energy: -201.002 Dist. restrs. and SS energy: -176.885 (S_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: 247 Temperature: 1.000000 Total energy: -2206.177022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.177022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.727650 (E_RNA) where: Base-Base interactions energy: -1325.930 where: short stacking energy: -628.091 Base-Backbone interact. energy: -0.337 local terms energy: -700.460968 where: bonds (distance) C4'-P energy: -143.587 bonds (distance) P-C4' energy: -124.662 flat angles C4'-P-C4' energy: -154.957 flat angles P-C4'-P energy: -106.986 tors. eta vs tors. theta energy: -170.269 Dist. restrs. and SS energy: -179.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -2073.279817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.279817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.996608 (E_RNA) where: Base-Base interactions energy: -1221.541 where: short stacking energy: -581.656 Base-Backbone interact. energy: -1.041 local terms energy: -673.414221 where: bonds (distance) C4'-P energy: -134.820 bonds (distance) P-C4' energy: -143.442 flat angles C4'-P-C4' energy: -154.944 flat angles P-C4'-P energy: -82.033 tors. eta vs tors. theta energy: -158.176 Dist. restrs. and SS energy: -177.283 (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: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -2011.915351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.915351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.325251 (E_RNA) where: Base-Base interactions energy: -1162.299 where: short stacking energy: -523.967 Base-Backbone interact. energy: -3.982 local terms energy: -658.044398 where: bonds (distance) C4'-P energy: -131.158 bonds (distance) P-C4' energy: -138.769 flat angles C4'-P-C4' energy: -150.810 flat angles P-C4'-P energy: -88.258 tors. eta vs tors. theta energy: -149.049 Dist. restrs. and SS energy: -187.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1714.208694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.208694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.208182 (E_RNA) where: Base-Base interactions energy: -967.856 where: short stacking energy: -436.333 Base-Backbone interact. energy: 0.102 local terms energy: -570.453918 where: bonds (distance) C4'-P energy: -116.271 bonds (distance) P-C4' energy: -125.930 flat angles C4'-P-C4' energy: -132.399 flat angles P-C4'-P energy: -104.222 tors. eta vs tors. theta energy: -91.633 Dist. restrs. and SS energy: -176.001 (S_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: 247 Temperature: 1.200000 Total energy: -1568.611817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.611817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.170421 (E_RNA) where: Base-Base interactions energy: -849.660 where: short stacking energy: -371.754 Base-Backbone interact. energy: 3.454 local terms energy: -550.963833 where: bonds (distance) C4'-P energy: -134.232 bonds (distance) P-C4' energy: -123.180 flat angles C4'-P-C4' energy: -146.915 flat angles P-C4'-P energy: -87.050 tors. eta vs tors. theta energy: -59.587 Dist. restrs. and SS energy: -171.441 (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: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1308.513623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.513623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.487151 (E_RNA) where: Base-Base interactions energy: -659.618 where: short stacking energy: -304.851 Base-Backbone interact. energy: 0.178 local terms energy: -477.047360 where: bonds (distance) C4'-P energy: -131.245 bonds (distance) P-C4' energy: -110.398 flat angles C4'-P-C4' energy: -116.349 flat angles P-C4'-P energy: -77.877 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: -172.026 (S_DIST_RNA) chem. 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: -1245.226674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.226674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.360611 (E_RNA) where: Base-Base interactions energy: -615.492 where: short stacking energy: -294.442 Base-Backbone interact. energy: -3.079 local terms energy: -464.789416 where: bonds (distance) C4'-P energy: -125.976 bonds (distance) P-C4' energy: -123.757 flat angles C4'-P-C4' energy: -115.165 flat angles P-C4'-P energy: -79.978 tors. eta vs tors. theta energy: -19.914 Dist. restrs. and SS energy: -161.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1177.205823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.205823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.315744 (E_RNA) where: Base-Base interactions energy: -567.900 where: short stacking energy: -261.400 Base-Backbone interact. energy: -5.750 local terms energy: -427.665530 where: bonds (distance) C4'-P energy: -120.080 bonds (distance) P-C4' energy: -109.221 flat angles C4'-P-C4' energy: -110.535 flat angles P-C4'-P energy: -68.191 tors. eta vs tors. theta energy: -19.639 Dist. restrs. and SS energy: -175.890 (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: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -2501.348064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.348064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.807135 (E_RNA) where: Base-Base interactions energy: -1517.083 where: short stacking energy: -725.596 Base-Backbone interact. energy: 0.890 local terms energy: -801.614244 where: bonds (distance) C4'-P energy: -129.778 bonds (distance) P-C4' energy: -142.394 flat angles C4'-P-C4' energy: -174.359 flat angles P-C4'-P energy: -124.128 tors. eta vs tors. theta energy: -230.955 Dist. restrs. and SS energy: -183.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -2378.722401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.722401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.677077 (E_RNA) where: Base-Base interactions energy: -1428.616 where: short stacking energy: -685.938 Base-Backbone interact. energy: -2.316 local terms energy: -767.745171 where: bonds (distance) C4'-P energy: -137.902 bonds (distance) P-C4' energy: -151.184 flat angles C4'-P-C4' energy: -156.280 flat angles P-C4'-P energy: -112.225 tors. eta vs tors. theta energy: -210.155 Dist. restrs. and SS energy: -180.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -2177.987461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.987461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.003905 (E_RNA) where: Base-Base interactions energy: -1329.798 where: short stacking energy: -607.579 Base-Backbone interact. energy: 4.580 local terms energy: -672.785485 where: bonds (distance) C4'-P energy: -138.652 bonds (distance) P-C4' energy: -141.298 flat angles C4'-P-C4' energy: -139.453 flat angles P-C4'-P energy: -86.644 tors. eta vs tors. theta energy: -166.740 Dist. restrs. and SS energy: -179.984 (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: 248 Temperature: 1.050000 Total energy: -2114.821922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.821922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.464645 (E_RNA) where: Base-Base interactions energy: -1249.535 where: short stacking energy: -585.315 Base-Backbone interact. energy: -0.829 local terms energy: -688.100386 where: bonds (distance) C4'-P energy: -119.777 bonds (distance) P-C4' energy: -144.891 flat angles C4'-P-C4' energy: -147.713 flat angles P-C4'-P energy: -95.821 tors. eta vs tors. theta energy: -179.899 Dist. restrs. and SS energy: -176.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -2015.463344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.463344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.763880 (E_RNA) where: Base-Base interactions energy: -1170.981 where: short stacking energy: -545.186 Base-Backbone interact. energy: 3.373 local terms energy: -665.156151 where: bonds (distance) C4'-P energy: -135.853 bonds (distance) P-C4' energy: -125.649 flat angles C4'-P-C4' energy: -144.897 flat angles P-C4'-P energy: -107.743 tors. eta vs tors. theta energy: -151.014 Dist. restrs. and SS energy: -182.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1700.046270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.046270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.433640 (E_RNA) where: Base-Base interactions energy: -991.692 where: short stacking energy: -465.389 Base-Backbone interact. energy: -3.922 local terms energy: -529.819692 where: bonds (distance) C4'-P energy: -107.331 bonds (distance) P-C4' energy: -109.335 flat angles C4'-P-C4' energy: -128.133 flat angles P-C4'-P energy: -85.563 tors. eta vs tors. theta energy: -99.458 Dist. restrs. and SS energy: -174.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1522.643287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.643287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.641899 (E_RNA) where: Base-Base interactions energy: -855.371 where: short stacking energy: -366.623 Base-Backbone interact. energy: 0.320 local terms energy: -492.591277 where: bonds (distance) C4'-P energy: -111.449 bonds (distance) P-C4' energy: -120.336 flat angles C4'-P-C4' energy: -117.312 flat angles P-C4'-P energy: -75.934 tors. eta vs tors. theta energy: -67.561 Dist. restrs. and SS energy: -175.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1276.993101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.993101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.613906 (E_RNA) where: Base-Base interactions energy: -633.719 where: short stacking energy: -312.502 Base-Backbone interact. energy: 5.664 local terms energy: -478.559144 where: bonds (distance) C4'-P energy: -110.313 bonds (distance) P-C4' energy: -112.270 flat angles C4'-P-C4' energy: -127.579 flat angles P-C4'-P energy: -83.139 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: -170.379 (S_DIST_RNA) chem. 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: -1234.584437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.584437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.619042 (E_RNA) where: Base-Base interactions energy: -615.035 where: short stacking energy: -318.787 Base-Backbone interact. energy: 0.332 local terms energy: -434.915255 where: bonds (distance) C4'-P energy: -119.007 bonds (distance) P-C4' energy: -121.053 flat angles C4'-P-C4' energy: -112.913 flat angles P-C4'-P energy: -42.207 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: -184.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1166.848692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.848692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.052166 (E_RNA) where: Base-Base interactions energy: -565.649 where: short stacking energy: -266.809 Base-Backbone interact. energy: 3.824 local terms energy: -418.226301 where: bonds (distance) C4'-P energy: -112.441 bonds (distance) P-C4' energy: -114.376 flat angles C4'-P-C4' energy: -123.776 flat angles P-C4'-P energy: -58.435 tors. eta vs tors. theta energy: -9.197 Dist. restrs. and SS energy: -186.797 (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: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -2513.878801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.878801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.766094 (E_RNA) where: Base-Base interactions energy: -1536.284 where: short stacking energy: -709.121 Base-Backbone interact. energy: -3.189 local terms energy: -801.292339 where: bonds (distance) C4'-P energy: -147.464 bonds (distance) P-C4' energy: -149.073 flat angles C4'-P-C4' energy: -161.827 flat angles P-C4'-P energy: -125.395 tors. eta vs tors. theta energy: -217.533 Dist. restrs. and SS energy: -173.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -2395.620469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.620469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.502638 (E_RNA) where: Base-Base interactions energy: -1464.291 where: short stacking energy: -713.115 Base-Backbone interact. energy: 0.051 local terms energy: -757.262919 where: bonds (distance) C4'-P energy: -134.502 bonds (distance) P-C4' energy: -131.884 flat angles C4'-P-C4' energy: -165.653 flat angles P-C4'-P energy: -104.283 tors. eta vs tors. theta energy: -220.941 Dist. restrs. and SS energy: -174.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -2154.171264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.171264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.588007 (E_RNA) where: Base-Base interactions energy: -1301.354 where: short stacking energy: -599.640 Base-Backbone interact. energy: -3.536 local terms energy: -672.698593 where: bonds (distance) C4'-P energy: -124.696 bonds (distance) P-C4' energy: -153.103 flat angles C4'-P-C4' energy: -153.222 flat angles P-C4'-P energy: -82.891 tors. eta vs tors. theta energy: -158.786 Dist. restrs. and SS energy: -176.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -2045.741349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.741349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.417966 (E_RNA) where: Base-Base interactions energy: -1212.596 where: short stacking energy: -557.492 Base-Backbone interact. energy: -2.320 local terms energy: -649.501431 where: bonds (distance) C4'-P energy: -118.180 bonds (distance) P-C4' energy: -144.494 flat angles C4'-P-C4' energy: -133.598 flat angles P-C4'-P energy: -95.921 tors. eta vs tors. theta energy: -157.308 Dist. restrs. and SS energy: -181.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -2012.390818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.390818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.718731 (E_RNA) where: Base-Base interactions energy: -1183.321 where: short stacking energy: -544.500 Base-Backbone interact. energy: -3.536 local terms energy: -641.861637 where: bonds (distance) C4'-P energy: -121.907 bonds (distance) P-C4' energy: -119.330 flat angles C4'-P-C4' energy: -154.748 flat angles P-C4'-P energy: -93.391 tors. eta vs tors. theta energy: -152.485 Dist. restrs. and SS energy: -183.672 (S_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: 249 Temperature: 1.150000 Total energy: -1659.638148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.638148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.158863 (E_RNA) where: Base-Base interactions energy: -920.818 where: short stacking energy: -404.142 Base-Backbone interact. energy: -2.739 local terms energy: -561.602501 where: bonds (distance) C4'-P energy: -133.210 bonds (distance) P-C4' energy: -136.341 flat angles C4'-P-C4' energy: -130.947 flat angles P-C4'-P energy: -77.727 tors. eta vs tors. theta energy: -83.377 Dist. restrs. and SS energy: -174.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1555.688653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.688653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.465896 (E_RNA) where: Base-Base interactions energy: -820.867 where: short stacking energy: -380.964 Base-Backbone interact. energy: 0.789 local terms energy: -546.388125 where: bonds (distance) C4'-P energy: -141.565 bonds (distance) P-C4' energy: -110.020 flat angles C4'-P-C4' energy: -126.975 flat angles P-C4'-P energy: -79.573 tors. eta vs tors. theta energy: -88.256 Dist. restrs. and SS energy: -189.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1324.625129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.625129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.910061 (E_RNA) where: Base-Base interactions energy: -663.797 where: short stacking energy: -324.710 Base-Backbone interact. energy: 4.808 local terms energy: -482.921194 where: bonds (distance) C4'-P energy: -125.863 bonds (distance) P-C4' energy: -130.389 flat angles C4'-P-C4' energy: -108.616 flat angles P-C4'-P energy: -80.072 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: -182.715 (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: 249 Temperature: 1.300000 Total energy: -1232.996320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.996320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.409853 (E_RNA) where: Base-Base interactions energy: -636.203 where: short stacking energy: -298.810 Base-Backbone interact. energy: 0.112 local terms energy: -420.318543 where: bonds (distance) C4'-P energy: -106.085 bonds (distance) P-C4' energy: -124.640 flat angles C4'-P-C4' energy: -102.211 flat angles P-C4'-P energy: -55.125 tors. eta vs tors. theta energy: -32.258 Dist. restrs. and SS energy: -176.586 (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: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1242.254546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.254546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.155414 (E_RNA) where: Base-Base interactions energy: -631.286 where: short stacking energy: -281.298 Base-Backbone interact. energy: 2.377 local terms energy: -437.246264 where: bonds (distance) C4'-P energy: -117.709 bonds (distance) P-C4' energy: -112.086 flat angles C4'-P-C4' energy: -124.675 flat angles P-C4'-P energy: -56.136 tors. eta vs tors. theta energy: -26.640 Dist. restrs. and SS energy: -176.099 (S_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: 250 Temperature: 0.900000 Total energy: -2457.457553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.457553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.517633 (E_RNA) where: Base-Base interactions energy: -1484.926 where: short stacking energy: -723.304 Base-Backbone interact. energy: -2.082 local terms energy: -798.509687 where: bonds (distance) C4'-P energy: -146.372 bonds (distance) P-C4' energy: -153.849 flat angles C4'-P-C4' energy: -169.429 flat angles P-C4'-P energy: -109.919 tors. eta vs tors. theta energy: -218.940 Dist. restrs. and SS energy: -171.940 (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: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -2387.538008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.538008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.725042 (E_RNA) where: Base-Base interactions energy: -1448.860 where: short stacking energy: -697.011 Base-Backbone interact. energy: -0.435 local terms energy: -756.429877 where: bonds (distance) C4'-P energy: -147.342 bonds (distance) P-C4' energy: -149.511 flat angles C4'-P-C4' energy: -141.696 flat angles P-C4'-P energy: -104.892 tors. eta vs tors. theta energy: -212.989 Dist. restrs. and SS energy: -181.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -2190.326365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.326365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.479234 (E_RNA) where: Base-Base interactions energy: -1326.538 where: short stacking energy: -618.355 Base-Backbone interact. energy: 0.718 local terms energy: -688.659018 where: bonds (distance) C4'-P energy: -138.824 bonds (distance) P-C4' energy: -146.713 flat angles C4'-P-C4' energy: -149.078 flat angles P-C4'-P energy: -85.629 tors. eta vs tors. theta energy: -168.415 Dist. restrs. and SS energy: -175.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -2061.390224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.390224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.431647 (E_RNA) where: Base-Base interactions energy: -1178.746 where: short stacking energy: -561.014 Base-Backbone interact. energy: -2.359 local terms energy: -697.326972 where: bonds (distance) C4'-P energy: -142.638 bonds (distance) P-C4' energy: -143.106 flat angles C4'-P-C4' energy: -153.375 flat angles P-C4'-P energy: -88.800 tors. eta vs tors. theta energy: -169.407 Dist. restrs. and SS energy: -182.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1961.696238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.696238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.511724 (E_RNA) where: Base-Base interactions energy: -1149.129 where: short stacking energy: -531.914 Base-Backbone interact. energy: 2.990 local terms energy: -634.372046 where: bonds (distance) C4'-P energy: -126.688 bonds (distance) P-C4' energy: -132.959 flat angles C4'-P-C4' energy: -139.860 flat angles P-C4'-P energy: -91.821 tors. eta vs tors. theta energy: -143.044 Dist. restrs. and SS energy: -181.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1673.234913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.234913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.724854 (E_RNA) where: Base-Base interactions energy: -937.156 where: short stacking energy: -403.692 Base-Backbone interact. energy: -2.635 local terms energy: -568.934084 where: bonds (distance) C4'-P energy: -125.871 bonds (distance) P-C4' energy: -118.931 flat angles C4'-P-C4' energy: -145.080 flat angles P-C4'-P energy: -88.872 tors. eta vs tors. theta energy: -90.180 Dist. restrs. and SS energy: -164.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1536.802043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.802043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.729464 (E_RNA) where: Base-Base interactions energy: -854.466 where: short stacking energy: -371.162 Base-Backbone interact. energy: -0.257 local terms energy: -498.006726 where: bonds (distance) C4'-P energy: -117.904 bonds (distance) P-C4' energy: -138.417 flat angles C4'-P-C4' energy: -101.909 flat angles P-C4'-P energy: -79.714 tors. eta vs tors. theta energy: -60.063 Dist. restrs. and SS energy: -184.073 (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: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1360.911881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.911881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.323513 (E_RNA) where: Base-Base interactions energy: -733.924 where: short stacking energy: -363.176 Base-Backbone interact. energy: 2.794 local terms energy: -452.193940 where: bonds (distance) C4'-P energy: -106.730 bonds (distance) P-C4' energy: -97.013 flat angles C4'-P-C4' energy: -126.963 flat angles P-C4'-P energy: -67.078 tors. eta vs tors. theta energy: -54.410 Dist. restrs. and SS energy: -177.588 (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: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1234.446106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.446106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.607379 (E_RNA) where: Base-Base interactions energy: -644.446 where: short stacking energy: -287.896 Base-Backbone interact. energy: -2.510 local terms energy: -411.651589 where: bonds (distance) C4'-P energy: -112.512 bonds (distance) P-C4' energy: -102.352 flat angles C4'-P-C4' energy: -97.412 flat angles P-C4'-P energy: -72.926 tors. eta vs tors. theta energy: -26.449 Dist. restrs. and SS energy: -175.839 (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: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1187.505547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.505547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.860020 (E_RNA) where: Base-Base interactions energy: -593.998 where: short stacking energy: -260.126 Base-Backbone interact. energy: 4.927 local terms energy: -415.788978 where: bonds (distance) C4'-P energy: -109.572 bonds (distance) P-C4' energy: -117.517 flat angles C4'-P-C4' energy: -109.475 flat angles P-C4'-P energy: -68.078 tors. eta vs tors. theta energy: -11.147 Dist. restrs. and SS energy: -182.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -2460.709183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.709183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.212183 (E_RNA) where: Base-Base interactions energy: -1518.871 where: short stacking energy: -716.697 Base-Backbone interact. energy: -2.547 local terms energy: -757.793989 where: bonds (distance) C4'-P energy: -125.458 bonds (distance) P-C4' energy: -132.254 flat angles C4'-P-C4' energy: -175.057 flat angles P-C4'-P energy: -107.918 tors. eta vs tors. theta energy: -217.107 Dist. restrs. and SS energy: -181.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -2373.812303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.812303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.284320 (E_RNA) where: Base-Base interactions energy: -1421.368 where: short stacking energy: -672.735 Base-Backbone interact. energy: -4.514 local terms energy: -768.403090 where: bonds (distance) C4'-P energy: -154.267 bonds (distance) P-C4' energy: -147.002 flat angles C4'-P-C4' energy: -148.143 flat angles P-C4'-P energy: -115.025 tors. eta vs tors. theta energy: -203.966 Dist. restrs. and SS energy: -179.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -2183.534581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.534581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.786357 (E_RNA) where: Base-Base interactions energy: -1285.324 where: short stacking energy: -571.266 Base-Backbone interact. energy: -0.607 local terms energy: -726.855183 where: bonds (distance) C4'-P energy: -139.143 bonds (distance) P-C4' energy: -157.343 flat angles C4'-P-C4' energy: -159.743 flat angles P-C4'-P energy: -111.374 tors. eta vs tors. theta energy: -159.252 Dist. restrs. and SS energy: -170.748 (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: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -2080.500978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.500978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.846930 (E_RNA) where: Base-Base interactions energy: -1243.344 where: short stacking energy: -589.082 Base-Backbone interact. energy: -1.644 local terms energy: -656.858314 where: bonds (distance) C4'-P energy: -129.116 bonds (distance) P-C4' energy: -116.930 flat angles C4'-P-C4' energy: -146.145 flat angles P-C4'-P energy: -89.343 tors. eta vs tors. theta energy: -175.325 Dist. restrs. and SS energy: -178.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1946.402615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.402615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.251454 (E_RNA) where: Base-Base interactions energy: -1148.324 where: short stacking energy: -514.643 Base-Backbone interact. energy: -3.669 local terms energy: -610.258264 where: bonds (distance) C4'-P energy: -113.289 bonds (distance) P-C4' energy: -126.298 flat angles C4'-P-C4' energy: -150.494 flat angles P-C4'-P energy: -88.734 tors. eta vs tors. theta energy: -131.444 Dist. restrs. and SS energy: -184.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1668.801579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.801579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.947224 (E_RNA) where: Base-Base interactions energy: -927.608 where: short stacking energy: -418.721 Base-Backbone interact. energy: 0.679 local terms energy: -563.017835 where: bonds (distance) C4'-P energy: -108.245 bonds (distance) P-C4' energy: -140.320 flat angles C4'-P-C4' energy: -125.135 flat angles P-C4'-P energy: -94.468 tors. eta vs tors. theta energy: -94.850 Dist. restrs. and SS energy: -178.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1492.989284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.989284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.093827 (E_RNA) where: Base-Base interactions energy: -768.100 where: short stacking energy: -383.089 Base-Backbone interact. energy: 6.221 local terms energy: -548.215498 where: bonds (distance) C4'-P energy: -117.352 bonds (distance) P-C4' energy: -113.167 flat angles C4'-P-C4' energy: -128.941 flat angles P-C4'-P energy: -107.885 tors. eta vs tors. theta energy: -80.869 Dist. restrs. and SS energy: -182.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1390.440780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.440780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.579528 (E_RNA) where: Base-Base interactions energy: -716.310 where: short stacking energy: -339.153 Base-Backbone interact. energy: -3.375 local terms energy: -498.895402 where: bonds (distance) C4'-P energy: -119.736 bonds (distance) P-C4' energy: -127.729 flat angles C4'-P-C4' energy: -126.395 flat angles P-C4'-P energy: -61.661 tors. eta vs tors. theta energy: -63.374 Dist. restrs. and SS energy: -171.861 (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: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1235.287753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.287753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.017235 (E_RNA) where: Base-Base interactions energy: -587.410 where: short stacking energy: -289.358 Base-Backbone interact. energy: 3.930 local terms energy: -459.537122 where: bonds (distance) C4'-P energy: -117.545 bonds (distance) P-C4' energy: -140.827 flat angles C4'-P-C4' energy: -107.768 flat angles P-C4'-P energy: -70.729 tors. eta vs tors. theta energy: -22.668 Dist. restrs. and SS energy: -192.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1150.156267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.156267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.465441 (E_RNA) where: Base-Base interactions energy: -555.224 where: short stacking energy: -242.029 Base-Backbone interact. energy: -1.176 local terms energy: -413.065704 where: bonds (distance) C4'-P energy: -101.743 bonds (distance) P-C4' energy: -140.276 flat angles C4'-P-C4' energy: -106.380 flat angles P-C4'-P energy: -58.942 tors. eta vs tors. theta energy: -5.725 Dist. restrs. and SS energy: -180.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -2458.573311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.573311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.563952 (E_RNA) where: Base-Base interactions energy: -1458.198 where: short stacking energy: -701.185 Base-Backbone interact. energy: -2.190 local terms energy: -823.175339 where: bonds (distance) C4'-P energy: -154.378 bonds (distance) P-C4' energy: -164.876 flat angles C4'-P-C4' energy: -168.969 flat angles P-C4'-P energy: -112.495 tors. eta vs tors. theta energy: -222.457 Dist. restrs. and SS energy: -175.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -2396.153008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.153008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.235474 (E_RNA) where: Base-Base interactions energy: -1440.588 where: short stacking energy: -693.529 Base-Backbone interact. energy: -1.953 local terms energy: -779.694317 where: bonds (distance) C4'-P energy: -149.324 bonds (distance) P-C4' energy: -149.355 flat angles C4'-P-C4' energy: -165.885 flat angles P-C4'-P energy: -107.383 tors. eta vs tors. theta energy: -207.747 Dist. restrs. and SS energy: -173.918 (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: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -2143.099897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.099897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.083883 (E_RNA) where: Base-Base interactions energy: -1276.777 where: short stacking energy: -570.589 Base-Backbone interact. energy: -0.948 local terms energy: -685.359160 where: bonds (distance) C4'-P energy: -157.146 bonds (distance) P-C4' energy: -134.860 flat angles C4'-P-C4' energy: -144.567 flat angles P-C4'-P energy: -91.445 tors. eta vs tors. theta energy: -157.341 Dist. restrs. and SS energy: -180.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -2097.744720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.744720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.943998 (E_RNA) where: Base-Base interactions energy: -1232.106 where: short stacking energy: -575.126 Base-Backbone interact. energy: -2.113 local terms energy: -689.725954 where: bonds (distance) C4'-P energy: -136.722 bonds (distance) P-C4' energy: -138.080 flat angles C4'-P-C4' energy: -154.904 flat angles P-C4'-P energy: -93.445 tors. eta vs tors. theta energy: -166.574 Dist. restrs. and SS energy: -173.801 (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: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1923.117185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.117185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.183145 (E_RNA) where: Base-Base interactions energy: -1116.236 where: short stacking energy: -516.769 Base-Backbone interact. energy: -1.681 local terms energy: -624.265416 where: bonds (distance) C4'-P energy: -129.523 bonds (distance) P-C4' energy: -124.498 flat angles C4'-P-C4' energy: -144.917 flat angles P-C4'-P energy: -90.515 tors. eta vs tors. theta energy: -134.812 Dist. restrs. and SS energy: -180.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1669.637488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.637488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.981417 (E_RNA) where: Base-Base interactions energy: -936.144 where: short stacking energy: -440.871 Base-Backbone interact. energy: -2.745 local terms energy: -545.092676 where: bonds (distance) C4'-P energy: -113.366 bonds (distance) P-C4' energy: -117.343 flat angles C4'-P-C4' energy: -133.530 flat angles P-C4'-P energy: -79.546 tors. eta vs tors. theta energy: -101.307 Dist. restrs. and SS energy: -185.656 (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: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1481.534066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.534066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.206078 (E_RNA) where: Base-Base interactions energy: -813.743 where: short stacking energy: -348.772 Base-Backbone interact. energy: -4.717 local terms energy: -478.746684 where: bonds (distance) C4'-P energy: -104.232 bonds (distance) P-C4' energy: -116.750 flat angles C4'-P-C4' energy: -137.356 flat angles P-C4'-P energy: -78.541 tors. eta vs tors. theta energy: -41.868 Dist. restrs. and SS energy: -184.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1370.460268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.460268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.328248 (E_RNA) where: Base-Base interactions energy: -734.708 where: short stacking energy: -366.091 Base-Backbone interact. energy: 2.772 local terms energy: -461.392858 where: bonds (distance) C4'-P energy: -103.223 bonds (distance) P-C4' energy: -115.741 flat angles C4'-P-C4' energy: -118.189 flat angles P-C4'-P energy: -55.195 tors. eta vs tors. theta energy: -69.045 Dist. restrs. and SS energy: -177.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1282.569792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.569792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.988084 (E_RNA) where: Base-Base interactions energy: -634.826 where: short stacking energy: -301.700 Base-Backbone interact. energy: -1.433 local terms energy: -467.728944 where: bonds (distance) C4'-P energy: -126.567 bonds (distance) P-C4' energy: -134.611 flat angles C4'-P-C4' energy: -105.435 flat angles P-C4'-P energy: -54.903 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: -178.582 (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: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1193.173441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.173441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.790229 (E_RNA) where: Base-Base interactions energy: -573.695 where: short stacking energy: -267.339 Base-Backbone interact. energy: -1.516 local terms energy: -430.579334 where: bonds (distance) C4'-P energy: -110.488 bonds (distance) P-C4' energy: -122.403 flat angles C4'-P-C4' energy: -117.480 flat angles P-C4'-P energy: -53.472 tors. eta vs tors. theta energy: -26.736 Dist. restrs. and SS energy: -187.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -2500.146732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.146732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.882919 (E_RNA) where: Base-Base interactions energy: -1539.128 where: short stacking energy: -740.081 Base-Backbone interact. energy: -2.000 local terms energy: -782.755122 where: bonds (distance) C4'-P energy: -132.821 bonds (distance) P-C4' energy: -146.394 flat angles C4'-P-C4' energy: -167.892 flat angles P-C4'-P energy: -112.151 tors. eta vs tors. theta energy: -223.498 Dist. restrs. and SS energy: -176.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -2342.521369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.521369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.132689 (E_RNA) where: Base-Base interactions energy: -1395.968 where: short stacking energy: -654.158 Base-Backbone interact. energy: 3.846 local terms energy: -777.010040 where: bonds (distance) C4'-P energy: -141.924 bonds (distance) P-C4' energy: -148.627 flat angles C4'-P-C4' energy: -154.396 flat angles P-C4'-P energy: -113.168 tors. eta vs tors. theta energy: -218.895 Dist. restrs. and SS energy: -173.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -2214.275153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.275153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.431606 (E_RNA) where: Base-Base interactions energy: -1350.848 where: short stacking energy: -617.346 Base-Backbone interact. energy: 0.505 local terms energy: -682.088763 where: bonds (distance) C4'-P energy: -115.109 bonds (distance) P-C4' energy: -134.486 flat angles C4'-P-C4' energy: -157.485 flat angles P-C4'-P energy: -100.303 tors. eta vs tors. theta energy: -174.706 Dist. restrs. and SS energy: -181.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -2068.909414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.909414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.581595 (E_RNA) where: Base-Base interactions energy: -1216.464 where: short stacking energy: -574.131 Base-Backbone interact. energy: -4.152 local terms energy: -673.965698 where: bonds (distance) C4'-P energy: -115.962 bonds (distance) P-C4' energy: -134.282 flat angles C4'-P-C4' energy: -144.503 flat angles P-C4'-P energy: -109.560 tors. eta vs tors. theta energy: -169.659 Dist. restrs. and SS energy: -174.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1942.245222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.245222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.015969 (E_RNA) where: Base-Base interactions energy: -1120.389 where: short stacking energy: -527.407 Base-Backbone interact. energy: -1.773 local terms energy: -630.854382 where: bonds (distance) C4'-P energy: -118.948 bonds (distance) P-C4' energy: -120.611 flat angles C4'-P-C4' energy: -158.184 flat angles P-C4'-P energy: -83.192 tors. eta vs tors. theta energy: -149.919 Dist. restrs. and SS energy: -189.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1707.379917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.379917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.530487 (E_RNA) where: Base-Base interactions energy: -962.923 where: short stacking energy: -489.118 Base-Backbone interact. energy: 1.326 local terms energy: -564.933397 where: bonds (distance) C4'-P energy: -118.300 bonds (distance) P-C4' energy: -132.728 flat angles C4'-P-C4' energy: -132.979 flat angles P-C4'-P energy: -74.508 tors. eta vs tors. theta energy: -106.419 Dist. restrs. and SS energy: -180.849 (S_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: 253 Temperature: 1.200000 Total energy: -1516.657368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.657368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.078343 (E_RNA) where: Base-Base interactions energy: -801.790 where: short stacking energy: -380.655 Base-Backbone interact. energy: 0.935 local terms energy: -535.223177 where: bonds (distance) C4'-P energy: -121.300 bonds (distance) P-C4' energy: -132.840 flat angles C4'-P-C4' energy: -130.274 flat angles P-C4'-P energy: -74.242 tors. eta vs tors. theta energy: -76.567 Dist. restrs. and SS energy: -180.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1375.372534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.372534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.474127 (E_RNA) where: Base-Base interactions energy: -721.976 where: short stacking energy: -335.848 Base-Backbone interact. energy: 1.526 local terms energy: -467.024705 where: bonds (distance) C4'-P energy: -120.923 bonds (distance) P-C4' energy: -127.479 flat angles C4'-P-C4' energy: -94.194 flat angles P-C4'-P energy: -69.244 tors. eta vs tors. theta energy: -55.185 Dist. restrs. and SS energy: -187.898 (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: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1321.128905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.128905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.598582 (E_RNA) where: Base-Base interactions energy: -661.162 where: short stacking energy: -318.617 Base-Backbone interact. energy: 7.291 local terms energy: -482.728050 where: bonds (distance) C4'-P energy: -131.340 bonds (distance) P-C4' energy: -121.054 flat angles C4'-P-C4' energy: -125.387 flat angles P-C4'-P energy: -75.489 tors. eta vs tors. theta energy: -29.458 Dist. restrs. and SS energy: -184.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1223.952087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.952087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.110071 (E_RNA) where: Base-Base interactions energy: -605.810 where: short stacking energy: -266.299 Base-Backbone interact. energy: -3.387 local terms energy: -427.913295 where: bonds (distance) C4'-P energy: -127.791 bonds (distance) P-C4' energy: -122.987 flat angles C4'-P-C4' energy: -84.793 flat angles P-C4'-P energy: -81.757 tors. eta vs tors. theta energy: -10.586 Dist. restrs. and SS energy: -186.842 (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: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -2471.774924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.774924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.305843 (E_RNA) where: Base-Base interactions energy: -1521.355 where: short stacking energy: -719.019 Base-Backbone interact. energy: -1.675 local terms energy: -774.275923 where: bonds (distance) C4'-P energy: -148.365 bonds (distance) P-C4' energy: -147.731 flat angles C4'-P-C4' energy: -166.730 flat angles P-C4'-P energy: -98.692 tors. eta vs tors. theta energy: -212.758 Dist. restrs. and SS energy: -174.469 (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: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -2414.028668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.028668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.301926 (E_RNA) where: Base-Base interactions energy: -1446.714 where: short stacking energy: -691.332 Base-Backbone interact. energy: -0.088 local terms energy: -791.499781 where: bonds (distance) C4'-P energy: -154.384 bonds (distance) P-C4' energy: -143.058 flat angles C4'-P-C4' energy: -173.352 flat angles P-C4'-P energy: -106.520 tors. eta vs tors. theta energy: -214.186 Dist. restrs. and SS energy: -175.727 (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: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -2201.835052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.835052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.000692 (E_RNA) where: Base-Base interactions energy: -1325.384 where: short stacking energy: -605.930 Base-Backbone interact. energy: -0.387 local terms energy: -695.229234 where: bonds (distance) C4'-P energy: -123.391 bonds (distance) P-C4' energy: -132.127 flat angles C4'-P-C4' energy: -161.320 flat angles P-C4'-P energy: -104.591 tors. eta vs tors. theta energy: -173.800 Dist. restrs. and SS energy: -180.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -2023.713802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.713802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.920466 (E_RNA) where: Base-Base interactions energy: -1185.768 where: short stacking energy: -526.785 Base-Backbone interact. energy: -2.031 local terms energy: -662.121370 where: bonds (distance) C4'-P energy: -126.223 bonds (distance) P-C4' energy: -155.042 flat angles C4'-P-C4' energy: -147.870 flat angles P-C4'-P energy: -97.940 tors. eta vs tors. theta energy: -135.047 Dist. restrs. and SS energy: -173.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1985.936633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.936633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.157909 (E_RNA) where: Base-Base interactions energy: -1153.633 where: short stacking energy: -539.553 Base-Backbone interact. energy: -3.080 local terms energy: -645.444988 where: bonds (distance) C4'-P energy: -134.869 bonds (distance) P-C4' energy: -131.453 flat angles C4'-P-C4' energy: -140.999 flat angles P-C4'-P energy: -87.884 tors. eta vs tors. theta energy: -150.240 Dist. restrs. and SS energy: -183.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1681.068927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.068927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.957909 (E_RNA) where: Base-Base interactions energy: -936.251 where: short stacking energy: -453.966 Base-Backbone interact. energy: -3.338 local terms energy: -558.368779 where: bonds (distance) C4'-P energy: -140.072 bonds (distance) P-C4' energy: -141.654 flat angles C4'-P-C4' energy: -112.796 flat angles P-C4'-P energy: -74.639 tors. eta vs tors. theta energy: -89.208 Dist. restrs. and SS energy: -183.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1492.336596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.336596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.569727 (E_RNA) where: Base-Base interactions energy: -790.811 where: short stacking energy: -377.512 Base-Backbone interact. energy: 1.063 local terms energy: -518.821400 where: bonds (distance) C4'-P energy: -120.521 bonds (distance) P-C4' energy: -135.794 flat angles C4'-P-C4' energy: -127.595 flat angles P-C4'-P energy: -68.663 tors. eta vs tors. theta energy: -66.248 Dist. restrs. and SS energy: -183.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1349.500014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.500014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.602670 (E_RNA) where: Base-Base interactions energy: -675.766 where: short stacking energy: -309.825 Base-Backbone interact. energy: 3.923 local terms energy: -490.760176 where: bonds (distance) C4'-P energy: -115.176 bonds (distance) P-C4' energy: -114.412 flat angles C4'-P-C4' energy: -124.469 flat angles P-C4'-P energy: -71.765 tors. eta vs tors. theta energy: -64.938 Dist. restrs. and SS energy: -186.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1280.085774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.085774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.304827 (E_RNA) where: Base-Base interactions energy: -634.498 where: short stacking energy: -302.693 Base-Backbone interact. energy: -2.141 local terms energy: -460.666098 where: bonds (distance) C4'-P energy: -109.093 bonds (distance) P-C4' energy: -127.643 flat angles C4'-P-C4' energy: -112.089 flat angles P-C4'-P energy: -69.411 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: -182.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1193.861385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.861385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.729354 (E_RNA) where: Base-Base interactions energy: -569.798 where: short stacking energy: -260.584 Base-Backbone interact. energy: 1.265 local terms energy: -444.196564 where: bonds (distance) C4'-P energy: -126.080 bonds (distance) P-C4' energy: -123.703 flat angles C4'-P-C4' energy: -116.546 flat angles P-C4'-P energy: -54.718 tors. eta vs tors. theta energy: -23.149 Dist. restrs. and SS energy: -181.132 (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: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -2506.604105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.604105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.130478 (E_RNA) where: Base-Base interactions energy: -1535.781 where: short stacking energy: -717.927 Base-Backbone interact. energy: -2.816 local terms energy: -786.532956 where: bonds (distance) C4'-P energy: -132.241 bonds (distance) P-C4' energy: -156.972 flat angles C4'-P-C4' energy: -161.523 flat angles P-C4'-P energy: -100.872 tors. eta vs tors. theta energy: -234.925 Dist. restrs. and SS energy: -181.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -2391.765092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.765092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.177209 (E_RNA) where: Base-Base interactions energy: -1431.418 where: short stacking energy: -678.582 Base-Backbone interact. energy: 1.796 local terms energy: -782.555269 where: bonds (distance) C4'-P energy: -135.549 bonds (distance) P-C4' energy: -143.949 flat angles C4'-P-C4' energy: -175.358 flat angles P-C4'-P energy: -105.161 tors. eta vs tors. theta energy: -222.538 Dist. restrs. and SS energy: -179.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -2204.612832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.612832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.262738 (E_RNA) where: Base-Base interactions energy: -1315.057 where: short stacking energy: -605.920 Base-Backbone interact. energy: -2.949 local terms energy: -705.256899 where: bonds (distance) C4'-P energy: -135.380 bonds (distance) P-C4' energy: -131.175 flat angles C4'-P-C4' energy: -149.121 flat angles P-C4'-P energy: -101.534 tors. eta vs tors. theta energy: -188.047 Dist. restrs. and SS energy: -181.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -2043.344721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.344721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.397547 (E_RNA) where: Base-Base interactions energy: -1200.143 where: short stacking energy: -527.238 Base-Backbone interact. energy: 0.223 local terms energy: -666.477091 where: bonds (distance) C4'-P energy: -133.152 bonds (distance) P-C4' energy: -140.891 flat angles C4'-P-C4' energy: -141.940 flat angles P-C4'-P energy: -93.182 tors. eta vs tors. theta energy: -157.311 Dist. restrs. and SS energy: -176.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -2049.092261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.092261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.140680 (E_RNA) where: Base-Base interactions energy: -1210.548 where: short stacking energy: -563.989 Base-Backbone interact. energy: -3.573 local terms energy: -646.020068 where: bonds (distance) C4'-P energy: -119.624 bonds (distance) P-C4' energy: -132.230 flat angles C4'-P-C4' energy: -138.583 flat angles P-C4'-P energy: -95.542 tors. eta vs tors. theta energy: -160.041 Dist. restrs. and SS energy: -188.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1692.103910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.103910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.040985 (E_RNA) where: Base-Base interactions energy: -947.486 where: short stacking energy: -442.686 Base-Backbone interact. energy: -0.123 local terms energy: -563.431831 where: bonds (distance) C4'-P energy: -137.634 bonds (distance) P-C4' energy: -116.794 flat angles C4'-P-C4' energy: -129.379 flat angles P-C4'-P energy: -81.463 tors. eta vs tors. theta energy: -98.162 Dist. restrs. and SS energy: -181.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1529.418010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.418010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.017041 (E_RNA) where: Base-Base interactions energy: -803.973 where: short stacking energy: -382.905 Base-Backbone interact. energy: -2.451 local terms energy: -540.592967 where: bonds (distance) C4'-P energy: -141.112 bonds (distance) P-C4' energy: -126.481 flat angles C4'-P-C4' energy: -124.050 flat angles P-C4'-P energy: -83.023 tors. eta vs tors. theta energy: -65.927 Dist. restrs. and SS energy: -182.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1343.930904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.930904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.676031 (E_RNA) where: Base-Base interactions energy: -710.759 where: short stacking energy: -325.911 Base-Backbone interact. energy: 0.356 local terms energy: -455.273101 where: bonds (distance) C4'-P energy: -108.722 bonds (distance) P-C4' energy: -113.261 flat angles C4'-P-C4' energy: -114.420 flat angles P-C4'-P energy: -74.104 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: -178.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1305.142524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.142524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.981280 (E_RNA) where: Base-Base interactions energy: -668.013 where: short stacking energy: -305.144 Base-Backbone interact. energy: -2.312 local terms energy: -452.656362 where: bonds (distance) C4'-P energy: -105.319 bonds (distance) P-C4' energy: -120.389 flat angles C4'-P-C4' energy: -115.337 flat angles P-C4'-P energy: -66.559 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: -182.161 (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: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1161.629106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.629106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.431202 (E_RNA) where: Base-Base interactions energy: -589.177 where: short stacking energy: -270.644 Base-Backbone interact. energy: -2.655 local terms energy: -394.599437 where: bonds (distance) C4'-P energy: -119.164 bonds (distance) P-C4' energy: -109.408 flat angles C4'-P-C4' energy: -100.012 flat angles P-C4'-P energy: -38.265 tors. eta vs tors. theta energy: -27.750 Dist. restrs. and SS energy: -175.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -2495.090117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.090117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.834647 (E_RNA) where: Base-Base interactions energy: -1516.912 where: short stacking energy: -727.915 Base-Backbone interact. energy: 0.043 local terms energy: -804.964849 where: bonds (distance) C4'-P energy: -141.766 bonds (distance) P-C4' energy: -148.330 flat angles C4'-P-C4' energy: -161.784 flat angles P-C4'-P energy: -123.592 tors. eta vs tors. theta energy: -229.492 Dist. restrs. and SS energy: -173.255 (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: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -2385.795446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.795446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.791545 (E_RNA) where: Base-Base interactions energy: -1417.157 where: short stacking energy: -683.059 Base-Backbone interact. energy: -0.813 local terms energy: -791.821803 where: bonds (distance) C4'-P energy: -144.251 bonds (distance) P-C4' energy: -157.758 flat angles C4'-P-C4' energy: -166.526 flat angles P-C4'-P energy: -108.783 tors. eta vs tors. theta energy: -214.505 Dist. restrs. and SS energy: -176.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -2274.611908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.611908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.747157 (E_RNA) where: Base-Base interactions energy: -1377.904 where: short stacking energy: -654.647 Base-Backbone interact. energy: -1.240 local terms energy: -719.603984 where: bonds (distance) C4'-P energy: -133.023 bonds (distance) P-C4' energy: -121.993 flat angles C4'-P-C4' energy: -162.912 flat angles P-C4'-P energy: -106.590 tors. eta vs tors. theta energy: -195.085 Dist. restrs. and SS energy: -175.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -2022.498847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.498847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.555352 (E_RNA) where: Base-Base interactions energy: -1160.612 where: short stacking energy: -562.078 Base-Backbone interact. energy: -2.310 local terms energy: -687.632903 where: bonds (distance) C4'-P energy: -139.413 bonds (distance) P-C4' energy: -124.505 flat angles C4'-P-C4' energy: -161.447 flat angles P-C4'-P energy: -103.122 tors. eta vs tors. theta energy: -159.146 Dist. restrs. and SS energy: -171.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1910.988771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.988771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.494404 (E_RNA) where: Base-Base interactions energy: -1135.715 where: short stacking energy: -551.602 Base-Backbone interact. energy: -3.623 local terms energy: -591.156237 where: bonds (distance) C4'-P energy: -98.586 bonds (distance) P-C4' energy: -132.576 flat angles C4'-P-C4' energy: -129.242 flat angles P-C4'-P energy: -81.380 tors. eta vs tors. theta energy: -149.373 Dist. restrs. and SS energy: -180.494 (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: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1632.183019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.183019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.910350 (E_RNA) where: Base-Base interactions energy: -926.481 where: short stacking energy: -422.101 Base-Backbone interact. energy: 0.331 local terms energy: -523.760336 where: bonds (distance) C4'-P energy: -123.702 bonds (distance) P-C4' energy: -114.338 flat angles C4'-P-C4' energy: -129.064 flat angles P-C4'-P energy: -69.880 tors. eta vs tors. theta energy: -86.777 Dist. restrs. and SS energy: -182.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1487.232027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.232027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.085665 (E_RNA) where: Base-Base interactions energy: -791.254 where: short stacking energy: -358.353 Base-Backbone interact. energy: 1.471 local terms energy: -508.302816 where: bonds (distance) C4'-P energy: -125.259 bonds (distance) P-C4' energy: -121.379 flat angles C4'-P-C4' energy: -119.848 flat angles P-C4'-P energy: -87.295 tors. eta vs tors. theta energy: -54.520 Dist. restrs. and SS energy: -189.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1354.794402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.794402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.535942 (E_RNA) where: Base-Base interactions energy: -696.723 where: short stacking energy: -332.965 Base-Backbone interact. energy: -0.208 local terms energy: -485.604714 where: bonds (distance) C4'-P energy: -103.870 bonds (distance) P-C4' energy: -133.040 flat angles C4'-P-C4' energy: -105.803 flat angles P-C4'-P energy: -87.077 tors. eta vs tors. theta energy: -55.815 Dist. restrs. and SS energy: -172.258 (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: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1271.605135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.605135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.666269 (E_RNA) where: Base-Base interactions energy: -628.373 where: short stacking energy: -277.548 Base-Backbone interact. energy: -3.051 local terms energy: -473.242872 where: bonds (distance) C4'-P energy: -115.437 bonds (distance) P-C4' energy: -131.827 flat angles C4'-P-C4' energy: -116.934 flat angles P-C4'-P energy: -76.450 tors. eta vs tors. theta energy: -32.595 Dist. restrs. and SS energy: -166.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1177.357920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.357920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.279266 (E_RNA) where: Base-Base interactions energy: -591.052 where: short stacking energy: -261.927 Base-Backbone interact. energy: -3.744 local terms energy: -407.482759 where: bonds (distance) C4'-P energy: -102.223 bonds (distance) P-C4' energy: -124.554 flat angles C4'-P-C4' energy: -96.666 flat angles P-C4'-P energy: -53.869 tors. eta vs tors. theta energy: -30.170 Dist. restrs. and SS energy: -175.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -2458.448775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.448775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.368571 (E_RNA) where: Base-Base interactions energy: -1503.220 where: short stacking energy: -698.208 Base-Backbone interact. energy: -2.259 local terms energy: -775.889758 where: bonds (distance) C4'-P energy: -138.099 bonds (distance) P-C4' energy: -139.612 flat angles C4'-P-C4' energy: -170.681 flat angles P-C4'-P energy: -115.320 tors. eta vs tors. theta energy: -212.178 Dist. restrs. and SS energy: -177.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -2404.650385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.650385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.042356 (E_RNA) where: Base-Base interactions energy: -1433.860 where: short stacking energy: -709.284 Base-Backbone interact. energy: -0.184 local terms energy: -793.999077 where: bonds (distance) C4'-P energy: -141.288 bonds (distance) P-C4' energy: -159.546 flat angles C4'-P-C4' energy: -177.468 flat angles P-C4'-P energy: -107.356 tors. eta vs tors. theta energy: -208.341 Dist. restrs. and SS energy: -176.608 (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: 257 Temperature: 1.000000 Total energy: -2241.733160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.733160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.791346 (E_RNA) where: Base-Base interactions energy: -1372.097 where: short stacking energy: -637.230 Base-Backbone interact. energy: 1.088 local terms energy: -686.782448 where: bonds (distance) C4'-P energy: -111.765 bonds (distance) P-C4' energy: -128.086 flat angles C4'-P-C4' energy: -152.013 flat angles P-C4'-P energy: -104.937 tors. eta vs tors. theta energy: -189.982 Dist. restrs. and SS energy: -183.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1983.177245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.177245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.243761 (E_RNA) where: Base-Base interactions energy: -1150.613 where: short stacking energy: -562.946 Base-Backbone interact. energy: 0.640 local terms energy: -658.270461 where: bonds (distance) C4'-P energy: -136.164 bonds (distance) P-C4' energy: -118.896 flat angles C4'-P-C4' energy: -150.930 flat angles P-C4'-P energy: -92.977 tors. eta vs tors. theta energy: -159.305 Dist. restrs. and SS energy: -174.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1856.937885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.937885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.531911 (E_RNA) where: Base-Base interactions energy: -1072.331 where: short stacking energy: -509.368 Base-Backbone interact. energy: -0.319 local terms energy: -611.881829 where: bonds (distance) C4'-P energy: -133.740 bonds (distance) P-C4' energy: -127.349 flat angles C4'-P-C4' energy: -132.833 flat angles P-C4'-P energy: -94.790 tors. eta vs tors. theta energy: -123.170 Dist. restrs. and SS energy: -172.406 (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: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1767.092390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.092390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.746355 (E_RNA) where: Base-Base interactions energy: -1010.254 where: short stacking energy: -462.704 Base-Backbone interact. energy: 1.642 local terms energy: -580.134937 where: bonds (distance) C4'-P energy: -107.273 bonds (distance) P-C4' energy: -127.363 flat angles C4'-P-C4' energy: -117.739 flat angles P-C4'-P energy: -105.917 tors. eta vs tors. theta energy: -121.844 Dist. restrs. and SS energy: -178.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1547.926666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.926666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.653565 (E_RNA) where: Base-Base interactions energy: -838.324 where: short stacking energy: -378.116 Base-Backbone interact. energy: 0.644 local terms energy: -531.973144 where: bonds (distance) C4'-P energy: -121.230 bonds (distance) P-C4' energy: -124.819 flat angles C4'-P-C4' energy: -128.047 flat angles P-C4'-P energy: -77.261 tors. eta vs tors. theta energy: -80.616 Dist. restrs. and SS energy: -178.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1368.908005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.908005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.280559 (E_RNA) where: Base-Base interactions energy: -710.094 where: short stacking energy: -319.639 Base-Backbone interact. energy: -3.274 local terms energy: -480.912301 where: bonds (distance) C4'-P energy: -123.824 bonds (distance) P-C4' energy: -131.604 flat angles C4'-P-C4' energy: -117.322 flat angles P-C4'-P energy: -72.922 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: -174.627 (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: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1263.838382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.838382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.308015 (E_RNA) where: Base-Base interactions energy: -623.757 where: short stacking energy: -307.230 Base-Backbone interact. energy: 1.838 local terms energy: -472.389340 where: bonds (distance) C4'-P energy: -118.333 bonds (distance) P-C4' energy: -123.778 flat angles C4'-P-C4' energy: -110.016 flat angles P-C4'-P energy: -73.846 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: -169.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1192.939351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.939351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.910934 (E_RNA) where: Base-Base interactions energy: -613.410 where: short stacking energy: -256.910 Base-Backbone interact. energy: 2.669 local terms energy: -406.170400 where: bonds (distance) C4'-P energy: -123.538 bonds (distance) P-C4' energy: -114.919 flat angles C4'-P-C4' energy: -99.634 flat angles P-C4'-P energy: -54.211 tors. eta vs tors. theta energy: -13.868 Dist. restrs. and SS energy: -176.028 (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: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -2447.251878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.251878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.136750 (E_RNA) where: Base-Base interactions energy: -1487.995 where: short stacking energy: -714.233 Base-Backbone interact. energy: -1.515 local terms energy: -786.627197 where: bonds (distance) C4'-P energy: -140.302 bonds (distance) P-C4' energy: -154.368 flat angles C4'-P-C4' energy: -174.344 flat angles P-C4'-P energy: -104.039 tors. eta vs tors. theta energy: -213.575 Dist. restrs. and SS energy: -171.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -2343.504181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.504181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.631340 (E_RNA) where: Base-Base interactions energy: -1392.174 where: short stacking energy: -649.587 Base-Backbone interact. energy: -0.370 local terms energy: -777.088121 where: bonds (distance) C4'-P energy: -146.856 bonds (distance) P-C4' energy: -139.010 flat angles C4'-P-C4' energy: -167.918 flat angles P-C4'-P energy: -109.765 tors. eta vs tors. theta energy: -213.539 Dist. restrs. and SS energy: -173.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -2212.781540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.781540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.913127 (E_RNA) where: Base-Base interactions energy: -1355.088 where: short stacking energy: -623.784 Base-Backbone interact. energy: -0.397 local terms energy: -676.428411 where: bonds (distance) C4'-P energy: -125.781 bonds (distance) P-C4' energy: -137.863 flat angles C4'-P-C4' energy: -147.569 flat angles P-C4'-P energy: -88.416 tors. eta vs tors. theta energy: -176.799 Dist. restrs. and SS energy: -180.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -2029.018201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.018201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.657625 (E_RNA) where: Base-Base interactions energy: -1172.698 where: short stacking energy: -545.945 Base-Backbone interact. energy: -2.411 local terms energy: -684.549021 where: bonds (distance) C4'-P energy: -141.255 bonds (distance) P-C4' energy: -146.646 flat angles C4'-P-C4' energy: -148.224 flat angles P-C4'-P energy: -85.034 tors. eta vs tors. theta energy: -163.391 Dist. restrs. and SS energy: -169.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1826.923630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.923630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.575143 (E_RNA) where: Base-Base interactions energy: -1001.446 where: short stacking energy: -452.711 Base-Backbone interact. energy: -0.696 local terms energy: -647.433401 where: bonds (distance) C4'-P energy: -142.473 bonds (distance) P-C4' energy: -152.284 flat angles C4'-P-C4' energy: -148.544 flat angles P-C4'-P energy: -88.824 tors. eta vs tors. theta energy: -115.309 Dist. restrs. and SS energy: -177.348 (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: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1769.520510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.520510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.984589 (E_RNA) where: Base-Base interactions energy: -997.509 where: short stacking energy: -443.586 Base-Backbone interact. energy: 0.275 local terms energy: -586.750608 where: bonds (distance) C4'-P energy: -104.473 bonds (distance) P-C4' energy: -133.911 flat angles C4'-P-C4' energy: -154.703 flat angles P-C4'-P energy: -88.317 tors. eta vs tors. theta energy: -105.346 Dist. restrs. and SS energy: -185.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1529.708775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.708775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.846734 (E_RNA) where: Base-Base interactions energy: -813.482 where: short stacking energy: -410.190 Base-Backbone interact. energy: -0.670 local terms energy: -531.694678 where: bonds (distance) C4'-P energy: -122.244 bonds (distance) P-C4' energy: -136.043 flat angles C4'-P-C4' energy: -124.545 flat angles P-C4'-P energy: -75.214 tors. eta vs tors. theta energy: -73.649 Dist. restrs. and SS energy: -183.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1359.093333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.093333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.677894 (E_RNA) where: Base-Base interactions energy: -690.774 where: short stacking energy: -316.703 Base-Backbone interact. energy: -0.107 local terms energy: -470.796418 where: bonds (distance) C4'-P energy: -114.632 bonds (distance) P-C4' energy: -132.227 flat angles C4'-P-C4' energy: -102.694 flat angles P-C4'-P energy: -75.712 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: -197.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1273.169048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.169048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.799315 (E_RNA) where: Base-Base interactions energy: -589.482 where: short stacking energy: -284.869 Base-Backbone interact. energy: -2.123 local terms energy: -500.194844 where: bonds (distance) C4'-P energy: -142.899 bonds (distance) P-C4' energy: -137.745 flat angles C4'-P-C4' energy: -119.326 flat angles P-C4'-P energy: -71.169 tors. eta vs tors. theta energy: -29.056 Dist. restrs. and SS energy: -181.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1210.111039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.111039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.828954 (E_RNA) where: Base-Base interactions energy: -629.313 where: short stacking energy: -283.233 Base-Backbone interact. energy: 0.596 local terms energy: -416.111242 where: bonds (distance) C4'-P energy: -121.805 bonds (distance) P-C4' energy: -118.418 flat angles C4'-P-C4' energy: -91.112 flat angles P-C4'-P energy: -66.957 tors. eta vs tors. theta energy: -17.819 Dist. restrs. and SS energy: -165.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -2472.014695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.014695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.933281 (E_RNA) where: Base-Base interactions energy: -1529.137 where: short stacking energy: -700.410 Base-Backbone interact. energy: -0.800 local terms energy: -770.996643 where: bonds (distance) C4'-P energy: -141.260 bonds (distance) P-C4' energy: -154.205 flat angles C4'-P-C4' energy: -150.892 flat angles P-C4'-P energy: -111.141 tors. eta vs tors. theta energy: -213.497 Dist. restrs. and SS energy: -171.081 (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: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -2390.090455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.090455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.900860 (E_RNA) where: Base-Base interactions energy: -1427.770 where: short stacking energy: -707.446 Base-Backbone interact. energy: -3.446 local terms energy: -777.684396 where: bonds (distance) C4'-P energy: -130.411 bonds (distance) P-C4' energy: -142.164 flat angles C4'-P-C4' energy: -168.074 flat angles P-C4'-P energy: -112.377 tors. eta vs tors. theta energy: -224.659 Dist. restrs. and SS energy: -181.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -2232.673690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.673690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.897627 (E_RNA) where: Base-Base interactions energy: -1319.378 where: short stacking energy: -611.576 Base-Backbone interact. energy: -4.015 local terms energy: -726.504603 where: bonds (distance) C4'-P energy: -145.445 bonds (distance) P-C4' energy: -142.705 flat angles C4'-P-C4' energy: -160.398 flat angles P-C4'-P energy: -113.271 tors. eta vs tors. theta energy: -164.686 Dist. restrs. and SS energy: -182.776 (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: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -2008.859736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.859736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.327491 (E_RNA) where: Base-Base interactions energy: -1187.932 where: short stacking energy: -526.806 Base-Backbone interact. energy: -0.039 local terms energy: -649.356023 where: bonds (distance) C4'-P energy: -126.476 bonds (distance) P-C4' energy: -141.815 flat angles C4'-P-C4' energy: -129.244 flat angles P-C4'-P energy: -90.227 tors. eta vs tors. theta energy: -161.594 Dist. restrs. and SS energy: -171.532 (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: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1908.342084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.342084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.914660 (E_RNA) where: Base-Base interactions energy: -1095.773 where: short stacking energy: -509.586 Base-Backbone interact. energy: 3.728 local terms energy: -632.870149 where: bonds (distance) C4'-P energy: -130.817 bonds (distance) P-C4' energy: -140.354 flat angles C4'-P-C4' energy: -127.552 flat angles P-C4'-P energy: -101.628 tors. eta vs tors. theta energy: -132.518 Dist. restrs. and SS energy: -183.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1736.938569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.938569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.132950 (E_RNA) where: Base-Base interactions energy: -969.197 where: short stacking energy: -441.665 Base-Backbone interact. energy: -0.371 local terms energy: -585.565758 where: bonds (distance) C4'-P energy: -127.847 bonds (distance) P-C4' energy: -131.069 flat angles C4'-P-C4' energy: -133.691 flat angles P-C4'-P energy: -92.527 tors. eta vs tors. theta energy: -100.431 Dist. restrs. and SS energy: -181.806 (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: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1485.146200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.146200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.168627 (E_RNA) where: Base-Base interactions energy: -791.758 where: short stacking energy: -360.391 Base-Backbone interact. energy: 1.187 local terms energy: -510.597578 where: bonds (distance) C4'-P energy: -115.034 bonds (distance) P-C4' energy: -140.500 flat angles C4'-P-C4' energy: -107.501 flat angles P-C4'-P energy: -81.615 tors. eta vs tors. theta energy: -65.948 Dist. restrs. and SS energy: -183.978 (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: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1374.997821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.997821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.661413 (E_RNA) where: Base-Base interactions energy: -720.496 where: short stacking energy: -347.951 Base-Backbone interact. energy: 0.241 local terms energy: -468.406451 where: bonds (distance) C4'-P energy: -104.611 bonds (distance) P-C4' energy: -119.843 flat angles C4'-P-C4' energy: -109.570 flat angles P-C4'-P energy: -66.818 tors. eta vs tors. theta energy: -67.564 Dist. restrs. and SS energy: -186.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1283.333061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.333061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.042902 (E_RNA) where: Base-Base interactions energy: -644.555 where: short stacking energy: -296.840 Base-Backbone interact. energy: -2.020 local terms energy: -453.467935 where: bonds (distance) C4'-P energy: -106.705 bonds (distance) P-C4' energy: -112.401 flat angles C4'-P-C4' energy: -118.970 flat angles P-C4'-P energy: -69.578 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: -183.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1218.473608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.473608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.314468 (E_RNA) where: Base-Base interactions energy: -624.908 where: short stacking energy: -265.274 Base-Backbone interact. energy: -1.617 local terms energy: -402.788871 where: bonds (distance) C4'-P energy: -121.057 bonds (distance) P-C4' energy: -113.632 flat angles C4'-P-C4' energy: -113.821 flat angles P-C4'-P energy: -50.117 tors. eta vs tors. theta energy: -4.161 Dist. restrs. and SS energy: -189.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -2466.902742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.902742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.939371 (E_RNA) where: Base-Base interactions energy: -1492.312 where: short stacking energy: -709.284 Base-Backbone interact. energy: -3.692 local terms energy: -796.935558 where: bonds (distance) C4'-P energy: -151.134 bonds (distance) P-C4' energy: -139.946 flat angles C4'-P-C4' energy: -168.587 flat angles P-C4'-P energy: -117.584 tors. eta vs tors. theta energy: -219.684 Dist. restrs. and SS energy: -173.963 (S_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: 260 Temperature: 0.950000 Total energy: -2362.841956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.841956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.325836 (E_RNA) where: Base-Base interactions energy: -1422.930 where: short stacking energy: -678.984 Base-Backbone interact. energy: -1.874 local terms energy: -761.522352 where: bonds (distance) C4'-P energy: -145.974 bonds (distance) P-C4' energy: -131.803 flat angles C4'-P-C4' energy: -157.452 flat angles P-C4'-P energy: -119.936 tors. eta vs tors. theta energy: -206.357 Dist. restrs. and SS energy: -176.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -2210.047104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.047104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.174864 (E_RNA) where: Base-Base interactions energy: -1333.766 where: short stacking energy: -629.487 Base-Backbone interact. energy: -2.049 local terms energy: -688.359530 where: bonds (distance) C4'-P energy: -131.792 bonds (distance) P-C4' energy: -127.202 flat angles C4'-P-C4' energy: -140.720 flat angles P-C4'-P energy: -105.475 tors. eta vs tors. theta energy: -183.171 Dist. restrs. and SS energy: -185.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -2024.901664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.901664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.069134 (E_RNA) where: Base-Base interactions energy: -1160.441 where: short stacking energy: -563.887 Base-Backbone interact. energy: -2.961 local terms energy: -698.667092 where: bonds (distance) C4'-P energy: -136.587 bonds (distance) P-C4' energy: -132.749 flat angles C4'-P-C4' energy: -144.012 flat angles P-C4'-P energy: -109.361 tors. eta vs tors. theta energy: -175.958 Dist. restrs. and SS energy: -162.833 (S_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: 260 Temperature: 1.100000 Total energy: -1799.898579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.898579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.842028 (E_RNA) where: Base-Base interactions energy: -993.298 where: short stacking energy: -469.187 Base-Backbone interact. energy: -5.035 local terms energy: -625.509011 where: bonds (distance) C4'-P energy: -133.868 bonds (distance) P-C4' energy: -139.004 flat angles C4'-P-C4' energy: -131.980 flat angles P-C4'-P energy: -101.494 tors. eta vs tors. theta energy: -119.163 Dist. restrs. and SS energy: -176.057 (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: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1718.221434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.221434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.779829 (E_RNA) where: Base-Base interactions energy: -930.261 where: short stacking energy: -435.217 Base-Backbone interact. energy: -3.335 local terms energy: -607.184039 where: bonds (distance) C4'-P energy: -118.478 bonds (distance) P-C4' energy: -145.614 flat angles C4'-P-C4' energy: -148.550 flat angles P-C4'-P energy: -97.872 tors. eta vs tors. theta energy: -96.669 Dist. restrs. and SS energy: -177.442 (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: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1439.935907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.935907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.324485 (E_RNA) where: Base-Base interactions energy: -754.877 where: short stacking energy: -354.243 Base-Backbone interact. energy: -2.030 local terms energy: -514.417403 where: bonds (distance) C4'-P energy: -130.006 bonds (distance) P-C4' energy: -128.579 flat angles C4'-P-C4' energy: -127.973 flat angles P-C4'-P energy: -70.146 tors. eta vs tors. theta energy: -57.714 Dist. restrs. and SS energy: -168.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1464.757338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.757338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.822697 (E_RNA) where: Base-Base interactions energy: -789.767 where: short stacking energy: -370.511 Base-Backbone interact. energy: 3.705 local terms energy: -506.760742 where: bonds (distance) C4'-P energy: -95.740 bonds (distance) P-C4' energy: -119.980 flat angles C4'-P-C4' energy: -131.079 flat angles P-C4'-P energy: -88.847 tors. eta vs tors. theta energy: -71.115 Dist. restrs. and SS energy: -171.935 (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: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1241.528703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.528703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.735890 (E_RNA) where: Base-Base interactions energy: -595.791 where: short stacking energy: -264.174 Base-Backbone interact. energy: 1.019 local terms energy: -457.963645 where: bonds (distance) C4'-P energy: -124.867 bonds (distance) P-C4' energy: -126.875 flat angles C4'-P-C4' energy: -107.523 flat angles P-C4'-P energy: -57.160 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: -188.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1170.385584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.385584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.363594 (E_RNA) where: Base-Base interactions energy: -560.925 where: short stacking energy: -256.092 Base-Backbone interact. energy: 0.809 local terms energy: -441.247574 where: bonds (distance) C4'-P energy: -140.959 bonds (distance) P-C4' energy: -145.654 flat angles C4'-P-C4' energy: -102.922 flat angles P-C4'-P energy: -51.969 tors. eta vs tors. theta energy: 0.257 Dist. restrs. and SS energy: -169.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -2512.107212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.107212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.545577 (E_RNA) where: Base-Base interactions energy: -1525.872 where: short stacking energy: -751.055 Base-Backbone interact. energy: -2.305 local terms energy: -810.368044 where: bonds (distance) C4'-P energy: -144.271 bonds (distance) P-C4' energy: -142.550 flat angles C4'-P-C4' energy: -174.065 flat angles P-C4'-P energy: -118.998 tors. eta vs tors. theta energy: -230.484 Dist. restrs. and SS energy: -173.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -2344.358369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.358369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.004462 (E_RNA) where: Base-Base interactions energy: -1419.339 where: short stacking energy: -658.054 Base-Backbone interact. energy: 0.686 local terms energy: -748.351098 where: bonds (distance) C4'-P energy: -134.482 bonds (distance) P-C4' energy: -149.377 flat angles C4'-P-C4' energy: -155.873 flat angles P-C4'-P energy: -105.976 tors. eta vs tors. theta energy: -202.644 Dist. restrs. and SS energy: -177.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -2215.821777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.821777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.654671 (E_RNA) where: Base-Base interactions energy: -1345.170 where: short stacking energy: -626.186 Base-Backbone interact. energy: -4.230 local terms energy: -684.254745 where: bonds (distance) C4'-P energy: -145.742 bonds (distance) P-C4' energy: -134.199 flat angles C4'-P-C4' energy: -155.102 flat angles P-C4'-P energy: -82.188 tors. eta vs tors. theta energy: -167.024 Dist. restrs. and SS energy: -182.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -2036.914067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.914067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.017057 (E_RNA) where: Base-Base interactions energy: -1207.071 where: short stacking energy: -561.515 Base-Backbone interact. energy: 0.435 local terms energy: -662.381528 where: bonds (distance) C4'-P energy: -117.822 bonds (distance) P-C4' energy: -129.173 flat angles C4'-P-C4' energy: -146.503 flat angles P-C4'-P energy: -91.151 tors. eta vs tors. theta energy: -177.733 Dist. restrs. and SS energy: -167.897 (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: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1791.387474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.387474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.404732 (E_RNA) where: Base-Base interactions energy: -1012.908 where: short stacking energy: -472.863 Base-Backbone interact. energy: 0.040 local terms energy: -601.536943 where: bonds (distance) C4'-P energy: -127.214 bonds (distance) P-C4' energy: -141.891 flat angles C4'-P-C4' energy: -111.249 flat angles P-C4'-P energy: -89.405 tors. eta vs tors. theta energy: -131.779 Dist. restrs. and SS energy: -176.983 (S_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: 261 Temperature: 1.150000 Total energy: -1726.184854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.184854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.509394 (E_RNA) where: Base-Base interactions energy: -1003.836 where: short stacking energy: -465.879 Base-Backbone interact. energy: -4.151 local terms energy: -553.522163 where: bonds (distance) C4'-P energy: -132.925 bonds (distance) P-C4' energy: -124.549 flat angles C4'-P-C4' energy: -125.772 flat angles P-C4'-P energy: -70.444 tors. eta vs tors. theta energy: -99.832 Dist. restrs. and SS energy: -164.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1441.983582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.983582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.976677 (E_RNA) where: Base-Base interactions energy: -778.514 where: short stacking energy: -361.161 Base-Backbone interact. energy: 3.289 local terms energy: -482.750765 where: bonds (distance) C4'-P energy: -112.781 bonds (distance) P-C4' energy: -126.142 flat angles C4'-P-C4' energy: -117.188 flat angles P-C4'-P energy: -66.758 tors. eta vs tors. theta energy: -59.882 Dist. restrs. and SS energy: -184.007 (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: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1477.008360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.008360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.585878 (E_RNA) where: Base-Base interactions energy: -793.171 where: short stacking energy: -387.879 Base-Backbone interact. energy: -4.230 local terms energy: -497.184405 where: bonds (distance) C4'-P energy: -107.797 bonds (distance) P-C4' energy: -129.534 flat angles C4'-P-C4' energy: -127.143 flat angles P-C4'-P energy: -53.913 tors. eta vs tors. theta energy: -78.797 Dist. restrs. and SS energy: -182.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1240.136302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.136302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.819203 (E_RNA) where: Base-Base interactions energy: -586.546 where: short stacking energy: -276.702 Base-Backbone interact. energy: 1.059 local terms energy: -475.331845 where: bonds (distance) C4'-P energy: -127.708 bonds (distance) P-C4' energy: -129.304 flat angles C4'-P-C4' energy: -116.890 flat angles P-C4'-P energy: -58.992 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: -179.317 (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: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1169.590010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.590010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.826367 (E_RNA) where: Base-Base interactions energy: -587.316 where: short stacking energy: -263.603 Base-Backbone interact. energy: -0.741 local terms energy: -399.769148 where: bonds (distance) C4'-P energy: -94.295 bonds (distance) P-C4' energy: -135.458 flat angles C4'-P-C4' energy: -119.583 flat angles P-C4'-P energy: -37.393 tors. eta vs tors. theta energy: -13.039 Dist. restrs. and SS energy: -181.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -2490.846429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.846429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.554456 (E_RNA) where: Base-Base interactions energy: -1508.806 where: short stacking energy: -722.925 Base-Backbone interact. energy: 0.781 local terms energy: -809.529176 where: bonds (distance) C4'-P energy: -146.212 bonds (distance) P-C4' energy: -153.117 flat angles C4'-P-C4' energy: -172.580 flat angles P-C4'-P energy: -121.376 tors. eta vs tors. theta energy: -216.244 Dist. restrs. and SS energy: -173.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -2346.926428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.926428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.102876 (E_RNA) where: Base-Base interactions energy: -1432.790 where: short stacking energy: -678.604 Base-Backbone interact. energy: -1.707 local terms energy: -736.606230 where: bonds (distance) C4'-P energy: -135.486 bonds (distance) P-C4' energy: -136.906 flat angles C4'-P-C4' energy: -164.606 flat angles P-C4'-P energy: -90.297 tors. eta vs tors. theta energy: -209.312 Dist. restrs. and SS energy: -175.824 (S_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: -2169.516812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.516812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.644308 (E_RNA) where: Base-Base interactions energy: -1307.832 where: short stacking energy: -600.897 Base-Backbone interact. energy: -0.705 local terms energy: -685.106953 where: bonds (distance) C4'-P energy: -140.909 bonds (distance) P-C4' energy: -133.775 flat angles C4'-P-C4' energy: -155.911 flat angles P-C4'-P energy: -97.988 tors. eta vs tors. theta energy: -156.524 Dist. restrs. and SS energy: -175.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -2060.265474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.265474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.897760 (E_RNA) where: Base-Base interactions energy: -1215.002 where: short stacking energy: -593.281 Base-Backbone interact. energy: -1.198 local terms energy: -671.697681 where: bonds (distance) C4'-P energy: -126.882 bonds (distance) P-C4' energy: -112.727 flat angles C4'-P-C4' energy: -162.555 flat angles P-C4'-P energy: -96.086 tors. eta vs tors. theta energy: -173.448 Dist. restrs. and SS energy: -172.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1819.272218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.272218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.923645 (E_RNA) where: Base-Base interactions energy: -1039.585 where: short stacking energy: -506.459 Base-Backbone interact. energy: -1.532 local terms energy: -606.806564 where: bonds (distance) C4'-P energy: -115.583 bonds (distance) P-C4' energy: -126.765 flat angles C4'-P-C4' energy: -137.092 flat angles P-C4'-P energy: -106.710 tors. eta vs tors. theta energy: -120.656 Dist. restrs. and SS energy: -171.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1738.908232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.908232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.276077 (E_RNA) where: Base-Base interactions energy: -968.582 where: short stacking energy: -450.688 Base-Backbone interact. energy: -0.426 local terms energy: -597.268171 where: bonds (distance) C4'-P energy: -130.319 bonds (distance) P-C4' energy: -129.228 flat angles C4'-P-C4' energy: -134.493 flat angles P-C4'-P energy: -90.395 tors. eta vs tors. theta energy: -112.834 Dist. restrs. and SS energy: -172.632 (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: 262 Temperature: 1.200000 Total energy: -1540.653461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.653461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.763152 (E_RNA) where: Base-Base interactions energy: -851.949 where: short stacking energy: -409.969 Base-Backbone interact. energy: 4.118 local terms energy: -507.932510 where: bonds (distance) C4'-P energy: -114.935 bonds (distance) P-C4' energy: -110.760 flat angles C4'-P-C4' energy: -130.035 flat angles P-C4'-P energy: -75.355 tors. eta vs tors. theta energy: -76.849 Dist. restrs. and SS energy: -184.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1361.820504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.820504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.739793 (E_RNA) where: Base-Base interactions energy: -705.809 where: short stacking energy: -331.525 Base-Backbone interact. energy: 2.144 local terms energy: -476.075114 where: bonds (distance) C4'-P energy: -108.314 bonds (distance) P-C4' energy: -131.212 flat angles C4'-P-C4' energy: -120.629 flat angles P-C4'-P energy: -74.123 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: -182.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1235.358069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.358069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.573221 (E_RNA) where: Base-Base interactions energy: -602.981 where: short stacking energy: -274.689 Base-Backbone interact. energy: -0.849 local terms energy: -455.743371 where: bonds (distance) C4'-P energy: -127.185 bonds (distance) P-C4' energy: -114.908 flat angles C4'-P-C4' energy: -114.733 flat angles P-C4'-P energy: -66.369 tors. eta vs tors. theta energy: -32.549 Dist. restrs. and SS energy: -175.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1195.287190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.287190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.193710 (E_RNA) where: Base-Base interactions energy: -550.129 where: short stacking energy: -244.689 Base-Backbone interact. energy: -2.730 local terms energy: -460.334668 where: bonds (distance) C4'-P energy: -128.179 bonds (distance) P-C4' energy: -123.093 flat angles C4'-P-C4' energy: -112.195 flat angles P-C4'-P energy: -72.496 tors. eta vs tors. theta energy: -24.371 Dist. restrs. and SS energy: -182.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -2488.510506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.510506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.370810 (E_RNA) where: Base-Base interactions energy: -1514.738 where: short stacking energy: -734.497 Base-Backbone interact. energy: 2.351 local terms energy: -806.983987 where: bonds (distance) C4'-P energy: -160.219 bonds (distance) P-C4' energy: -144.747 flat angles C4'-P-C4' energy: -169.471 flat angles P-C4'-P energy: -114.263 tors. eta vs tors. theta energy: -218.284 Dist. restrs. and SS energy: -169.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -2385.872660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.872660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.280599 (E_RNA) where: Base-Base interactions energy: -1439.147 where: short stacking energy: -672.068 Base-Backbone interact. energy: 3.788 local terms energy: -770.922048 where: bonds (distance) C4'-P energy: -137.691 bonds (distance) P-C4' energy: -150.913 flat angles C4'-P-C4' energy: -170.698 flat angles P-C4'-P energy: -109.377 tors. eta vs tors. theta energy: -202.242 Dist. restrs. and SS energy: -179.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -2238.836239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.836239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.000359 (E_RNA) where: Base-Base interactions energy: -1363.856 where: short stacking energy: -620.355 Base-Backbone interact. energy: 1.914 local terms energy: -694.058292 where: bonds (distance) C4'-P energy: -139.784 bonds (distance) P-C4' energy: -130.678 flat angles C4'-P-C4' energy: -149.118 flat angles P-C4'-P energy: -93.609 tors. eta vs tors. theta energy: -180.870 Dist. restrs. and SS energy: -182.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -2074.395381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.395381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.156613 (E_RNA) where: Base-Base interactions energy: -1203.156 where: short stacking energy: -590.620 Base-Backbone interact. energy: 0.450 local terms energy: -700.450652 where: bonds (distance) C4'-P energy: -122.982 bonds (distance) P-C4' energy: -133.237 flat angles C4'-P-C4' energy: -146.088 flat angles P-C4'-P energy: -110.433 tors. eta vs tors. theta energy: -187.711 Dist. restrs. and SS energy: -171.239 (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: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1781.999979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.999979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.577138 (E_RNA) where: Base-Base interactions energy: -1016.110 where: short stacking energy: -485.485 Base-Backbone interact. energy: -3.323 local terms energy: -577.143916 where: bonds (distance) C4'-P energy: -138.588 bonds (distance) P-C4' energy: -115.858 flat angles C4'-P-C4' energy: -128.304 flat angles P-C4'-P energy: -86.166 tors. eta vs tors. theta energy: -108.229 Dist. restrs. and SS energy: -185.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1763.340723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.340723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.528525 (E_RNA) where: Base-Base interactions energy: -985.199 where: short stacking energy: -449.606 Base-Backbone interact. energy: 0.912 local terms energy: -603.242024 where: bonds (distance) C4'-P energy: -132.768 bonds (distance) P-C4' energy: -126.217 flat angles C4'-P-C4' energy: -135.235 flat angles P-C4'-P energy: -94.945 tors. eta vs tors. theta energy: -114.078 Dist. restrs. and SS energy: -175.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1544.885890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.885890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.493986 (E_RNA) where: Base-Base interactions energy: -849.765 where: short stacking energy: -384.774 Base-Backbone interact. energy: 3.473 local terms energy: -520.201551 where: bonds (distance) C4'-P energy: -114.934 bonds (distance) P-C4' energy: -120.890 flat angles C4'-P-C4' energy: -130.218 flat angles P-C4'-P energy: -77.035 tors. eta vs tors. theta energy: -77.124 Dist. restrs. and SS energy: -178.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1388.152764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.152764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.432903 (E_RNA) where: Base-Base interactions energy: -728.425 where: short stacking energy: -358.912 Base-Backbone interact. energy: 0.598 local terms energy: -479.604988 where: bonds (distance) C4'-P energy: -102.771 bonds (distance) P-C4' energy: -121.116 flat angles C4'-P-C4' energy: -122.001 flat angles P-C4'-P energy: -76.136 tors. eta vs tors. theta energy: -57.581 Dist. restrs. and SS energy: -180.720 (S_DIST_RNA) chem. 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: -1243.251245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.251245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.260314 (E_RNA) where: Base-Base interactions energy: -598.226 where: short stacking energy: -285.323 Base-Backbone interact. energy: -2.345 local terms energy: -451.688700 where: bonds (distance) C4'-P energy: -113.261 bonds (distance) P-C4' energy: -123.085 flat angles C4'-P-C4' energy: -110.387 flat angles P-C4'-P energy: -66.401 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: -190.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1168.704056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.704056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.435411 (E_RNA) where: Base-Base interactions energy: -573.264 where: short stacking energy: -273.308 Base-Backbone interact. energy: 0.870 local terms energy: -414.041886 where: bonds (distance) C4'-P energy: -97.998 bonds (distance) P-C4' energy: -129.920 flat angles C4'-P-C4' energy: -115.616 flat angles P-C4'-P energy: -59.206 tors. eta vs tors. theta energy: -11.302 Dist. restrs. and SS energy: -182.269 (S_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: 264 Temperature: 0.900000 Total energy: -2491.135337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.135337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.441309 (E_RNA) where: Base-Base interactions energy: -1508.140 where: short stacking energy: -710.425 Base-Backbone interact. energy: -0.607 local terms energy: -811.694286 where: bonds (distance) C4'-P energy: -156.419 bonds (distance) P-C4' energy: -146.927 flat angles C4'-P-C4' energy: -168.666 flat angles P-C4'-P energy: -119.897 tors. eta vs tors. theta energy: -219.785 Dist. restrs. and SS energy: -170.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -2379.917855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.917855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.218726 (E_RNA) where: Base-Base interactions energy: -1457.318 where: short stacking energy: -678.000 Base-Backbone interact. energy: -0.391 local terms energy: -749.509350 where: bonds (distance) C4'-P energy: -130.821 bonds (distance) P-C4' energy: -135.094 flat angles C4'-P-C4' energy: -165.696 flat angles P-C4'-P energy: -114.272 tors. eta vs tors. theta energy: -203.627 Dist. restrs. and SS energy: -172.699 (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: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -2179.717686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.717686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.400445 (E_RNA) where: Base-Base interactions energy: -1324.419 where: short stacking energy: -592.642 Base-Backbone interact. energy: 1.495 local terms energy: -676.476937 where: bonds (distance) C4'-P energy: -130.104 bonds (distance) P-C4' energy: -133.539 flat angles C4'-P-C4' energy: -155.546 flat angles P-C4'-P energy: -90.938 tors. eta vs tors. theta energy: -166.350 Dist. restrs. and SS energy: -180.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -2082.453804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.453804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.421672 (E_RNA) where: Base-Base interactions energy: -1233.065 where: short stacking energy: -608.638 Base-Backbone interact. energy: 2.434 local terms energy: -676.790212 where: bonds (distance) C4'-P energy: -126.076 bonds (distance) P-C4' energy: -136.583 flat angles C4'-P-C4' energy: -164.498 flat angles P-C4'-P energy: -81.661 tors. eta vs tors. theta energy: -167.971 Dist. restrs. and SS energy: -175.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1804.915072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.915072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.468297 (E_RNA) where: Base-Base interactions energy: -1006.418 where: short stacking energy: -479.527 Base-Backbone interact. energy: -3.942 local terms energy: -612.108909 where: bonds (distance) C4'-P energy: -128.961 bonds (distance) P-C4' energy: -135.567 flat angles C4'-P-C4' energy: -152.054 flat angles P-C4'-P energy: -78.551 tors. eta vs tors. theta energy: -116.976 Dist. restrs. and SS energy: -182.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1712.802464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.802464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.396151 (E_RNA) where: Base-Base interactions energy: -965.932 where: short stacking energy: -472.126 Base-Backbone interact. energy: -4.194 local terms energy: -576.270412 where: bonds (distance) C4'-P energy: -116.021 bonds (distance) P-C4' energy: -111.692 flat angles C4'-P-C4' energy: -146.735 flat angles P-C4'-P energy: -92.869 tors. eta vs tors. theta energy: -108.953 Dist. restrs. and SS energy: -166.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1518.792593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.792593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.082436 (E_RNA) where: Base-Base interactions energy: -852.135 where: short stacking energy: -391.818 Base-Backbone interact. energy: -4.255 local terms energy: -490.692674 where: bonds (distance) C4'-P energy: -118.818 bonds (distance) P-C4' energy: -131.498 flat angles C4'-P-C4' energy: -110.808 flat angles P-C4'-P energy: -68.722 tors. eta vs tors. theta energy: -60.847 Dist. restrs. and SS energy: -171.710 (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: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1350.797284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.797284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.864300 (E_RNA) where: Base-Base interactions energy: -735.961 where: short stacking energy: -339.889 Base-Backbone interact. energy: 0.413 local terms energy: -452.315680 where: bonds (distance) C4'-P energy: -96.226 bonds (distance) P-C4' energy: -137.170 flat angles C4'-P-C4' energy: -116.091 flat angles P-C4'-P energy: -68.727 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: -162.933 (S_DIST_RNA) chem. 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: -1226.856962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.856962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.290985 (E_RNA) where: Base-Base interactions energy: -600.000 where: short stacking energy: -267.293 Base-Backbone interact. energy: 3.127 local terms energy: -443.418299 where: bonds (distance) C4'-P energy: -131.213 bonds (distance) P-C4' energy: -106.539 flat angles C4'-P-C4' energy: -111.147 flat angles P-C4'-P energy: -79.049 tors. eta vs tors. theta energy: -15.470 Dist. restrs. and SS energy: -186.566 (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: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1126.957967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.957967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.357876 (E_RNA) where: Base-Base interactions energy: -559.560 where: short stacking energy: -243.300 Base-Backbone interact. energy: -0.944 local terms energy: -388.853745 where: bonds (distance) C4'-P energy: -114.828 bonds (distance) P-C4' energy: -131.539 flat angles C4'-P-C4' energy: -94.938 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -8.325 Dist. restrs. and SS energy: -177.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -2468.308016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.308016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.195418 (E_RNA) where: Base-Base interactions energy: -1488.581 where: short stacking energy: -726.046 Base-Backbone interact. energy: -1.044 local terms energy: -807.570049 where: bonds (distance) C4'-P energy: -139.039 bonds (distance) P-C4' energy: -153.081 flat angles C4'-P-C4' energy: -165.192 flat angles P-C4'-P energy: -116.606 tors. eta vs tors. theta energy: -233.651 Dist. restrs. and SS energy: -171.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -2369.669382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.669382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.414517 (E_RNA) where: Base-Base interactions energy: -1422.013 where: short stacking energy: -657.025 Base-Backbone interact. energy: -2.419 local terms energy: -768.982335 where: bonds (distance) C4'-P energy: -140.003 bonds (distance) P-C4' energy: -153.843 flat angles C4'-P-C4' energy: -163.963 flat angles P-C4'-P energy: -102.800 tors. eta vs tors. theta energy: -208.374 Dist. restrs. and SS energy: -176.255 (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: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -2216.982078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.982078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.280056 (E_RNA) where: Base-Base interactions energy: -1330.768 where: short stacking energy: -611.737 Base-Backbone interact. energy: -4.898 local terms energy: -702.613488 where: bonds (distance) C4'-P energy: -126.552 bonds (distance) P-C4' energy: -152.860 flat angles C4'-P-C4' energy: -157.061 flat angles P-C4'-P energy: -90.965 tors. eta vs tors. theta energy: -175.176 Dist. restrs. and SS energy: -178.702 (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: 265 Temperature: 1.050000 Total energy: -2076.523208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.523208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.403485 (E_RNA) where: Base-Base interactions energy: -1215.089 where: short stacking energy: -576.580 Base-Backbone interact. energy: -0.473 local terms energy: -689.841311 where: bonds (distance) C4'-P energy: -137.342 bonds (distance) P-C4' energy: -123.774 flat angles C4'-P-C4' energy: -154.308 flat angles P-C4'-P energy: -100.707 tors. eta vs tors. theta energy: -173.710 Dist. restrs. and SS energy: -171.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1859.119155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.119155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.755967 (E_RNA) where: Base-Base interactions energy: -1051.509 where: short stacking energy: -525.826 Base-Backbone interact. energy: -0.277 local terms energy: -625.969954 where: bonds (distance) C4'-P energy: -125.764 bonds (distance) P-C4' energy: -136.543 flat angles C4'-P-C4' energy: -141.981 flat angles P-C4'-P energy: -90.511 tors. eta vs tors. theta energy: -131.171 Dist. restrs. and SS energy: -181.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1680.086390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.086390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.659238 (E_RNA) where: Base-Base interactions energy: -942.389 where: short stacking energy: -430.390 Base-Backbone interact. energy: -1.915 local terms energy: -557.355614 where: bonds (distance) C4'-P energy: -129.791 bonds (distance) P-C4' energy: -127.600 flat angles C4'-P-C4' energy: -129.774 flat angles P-C4'-P energy: -81.533 tors. eta vs tors. theta energy: -88.659 Dist. restrs. and SS energy: -178.427 (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: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1480.407285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.407285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.250102 (E_RNA) where: Base-Base interactions energy: -798.408 where: short stacking energy: -373.573 Base-Backbone interact. energy: -2.177 local terms energy: -506.664852 where: bonds (distance) C4'-P energy: -124.311 bonds (distance) P-C4' energy: -123.002 flat angles C4'-P-C4' energy: -119.589 flat angles P-C4'-P energy: -69.773 tors. eta vs tors. theta energy: -69.990 Dist. restrs. and SS energy: -173.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1375.312662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.312662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.239994 (E_RNA) where: Base-Base interactions energy: -685.728 where: short stacking energy: -308.906 Base-Backbone interact. energy: -2.926 local terms energy: -514.585599 where: bonds (distance) C4'-P energy: -129.018 bonds (distance) P-C4' energy: -131.397 flat angles C4'-P-C4' energy: -127.461 flat angles P-C4'-P energy: -67.302 tors. eta vs tors. theta energy: -59.407 Dist. restrs. and SS energy: -172.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1234.932769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.932769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.349732 (E_RNA) where: Base-Base interactions energy: -603.166 where: short stacking energy: -285.576 Base-Backbone interact. energy: -3.090 local terms energy: -450.094160 where: bonds (distance) C4'-P energy: -107.073 bonds (distance) P-C4' energy: -121.986 flat angles C4'-P-C4' energy: -132.601 flat angles P-C4'-P energy: -50.469 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: -178.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1123.634743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.634743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.192855 (E_RNA) where: Base-Base interactions energy: -529.591 where: short stacking energy: -251.120 Base-Backbone interact. energy: 2.992 local terms energy: -409.593817 where: bonds (distance) C4'-P energy: -95.952 bonds (distance) P-C4' energy: -120.760 flat angles C4'-P-C4' energy: -117.576 flat angles P-C4'-P energy: -58.973 tors. eta vs tors. theta energy: -16.334 Dist. restrs. and SS energy: -187.442 (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: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -2486.936292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.936292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.456033 (E_RNA) where: Base-Base interactions energy: -1518.465 where: short stacking energy: -726.132 Base-Backbone interact. energy: -3.978 local terms energy: -793.012658 where: bonds (distance) C4'-P energy: -138.218 bonds (distance) P-C4' energy: -147.946 flat angles C4'-P-C4' energy: -160.307 flat angles P-C4'-P energy: -115.653 tors. eta vs tors. theta energy: -230.889 Dist. restrs. and SS energy: -171.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -2393.148449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.148449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.051683 (E_RNA) where: Base-Base interactions energy: -1426.627 where: short stacking energy: -694.921 Base-Backbone interact. energy: -2.697 local terms energy: -790.727602 where: bonds (distance) C4'-P energy: -155.346 bonds (distance) P-C4' energy: -147.236 flat angles C4'-P-C4' energy: -170.793 flat angles P-C4'-P energy: -105.620 tors. eta vs tors. theta energy: -211.732 Dist. restrs. and SS energy: -173.097 (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: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -2207.451754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.451754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.367511 (E_RNA) where: Base-Base interactions energy: -1344.068 where: short stacking energy: -648.259 Base-Backbone interact. energy: 0.474 local terms energy: -681.773248 where: bonds (distance) C4'-P energy: -143.575 bonds (distance) P-C4' energy: -123.629 flat angles C4'-P-C4' energy: -149.045 flat angles P-C4'-P energy: -90.500 tors. eta vs tors. theta energy: -175.024 Dist. restrs. and SS energy: -182.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -2063.769829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.769829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.434857 (E_RNA) where: Base-Base interactions energy: -1208.526 where: short stacking energy: -588.434 Base-Backbone interact. energy: -1.915 local terms energy: -675.994773 where: bonds (distance) C4'-P energy: -115.946 bonds (distance) P-C4' energy: -135.839 flat angles C4'-P-C4' energy: -145.422 flat angles P-C4'-P energy: -115.030 tors. eta vs tors. theta energy: -163.758 Dist. restrs. and SS energy: -177.335 (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: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1846.719153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.719153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.253117 (E_RNA) where: Base-Base interactions energy: -1033.000 where: short stacking energy: -488.996 Base-Backbone interact. energy: -2.972 local terms energy: -634.281711 where: bonds (distance) C4'-P energy: -126.125 bonds (distance) P-C4' energy: -136.478 flat angles C4'-P-C4' energy: -133.794 flat angles P-C4'-P energy: -105.572 tors. eta vs tors. theta energy: -132.313 Dist. restrs. and SS energy: -176.466 (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: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1698.040722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.040722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.632670 (E_RNA) where: Base-Base interactions energy: -968.921 where: short stacking energy: -428.006 Base-Backbone interact. energy: -1.665 local terms energy: -557.046783 where: bonds (distance) C4'-P energy: -111.542 bonds (distance) P-C4' energy: -131.314 flat angles C4'-P-C4' energy: -122.057 flat angles P-C4'-P energy: -90.415 tors. eta vs tors. theta energy: -101.719 Dist. restrs. and SS energy: -170.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1546.202932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.202932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.739582 (E_RNA) where: Base-Base interactions energy: -823.042 where: short stacking energy: -368.731 Base-Backbone interact. energy: -2.066 local terms energy: -539.631476 where: bonds (distance) C4'-P energy: -121.195 bonds (distance) P-C4' energy: -114.441 flat angles C4'-P-C4' energy: -128.907 flat angles P-C4'-P energy: -105.722 tors. eta vs tors. theta energy: -69.367 Dist. restrs. and SS energy: -181.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1410.788097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.788097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.915017 (E_RNA) where: Base-Base interactions energy: -747.656 where: short stacking energy: -370.373 Base-Backbone interact. energy: 1.347 local terms energy: -499.605855 where: bonds (distance) C4'-P energy: -121.962 bonds (distance) P-C4' energy: -104.536 flat angles C4'-P-C4' energy: -126.256 flat angles P-C4'-P energy: -81.274 tors. eta vs tors. theta energy: -65.578 Dist. restrs. and SS energy: -164.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1248.337103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.337103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.250876 (E_RNA) where: Base-Base interactions energy: -619.335 where: short stacking energy: -283.184 Base-Backbone interact. energy: -3.113 local terms energy: -437.803514 where: bonds (distance) C4'-P energy: -114.049 bonds (distance) P-C4' energy: -141.455 flat angles C4'-P-C4' energy: -108.844 flat angles P-C4'-P energy: -62.287 tors. eta vs tors. theta energy: -11.170 Dist. restrs. and SS energy: -188.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1169.246166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.246166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.875999 (E_RNA) where: Base-Base interactions energy: -570.637 where: short stacking energy: -262.549 Base-Backbone interact. energy: -2.164 local terms energy: -400.074697 where: bonds (distance) C4'-P energy: -108.337 bonds (distance) P-C4' energy: -109.957 flat angles C4'-P-C4' energy: -88.029 flat angles P-C4'-P energy: -75.100 tors. eta vs tors. theta energy: -18.653 Dist. restrs. and SS energy: -196.370 (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: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -2482.851262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.851262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.269212 (E_RNA) where: Base-Base interactions energy: -1513.756 where: short stacking energy: -730.566 Base-Backbone interact. energy: -5.037 local terms energy: -790.476139 where: bonds (distance) C4'-P energy: -140.440 bonds (distance) P-C4' energy: -144.897 flat angles C4'-P-C4' energy: -164.752 flat angles P-C4'-P energy: -124.275 tors. eta vs tors. theta energy: -216.111 Dist. restrs. and SS energy: -173.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -2332.511627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.511627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.598928 (E_RNA) where: Base-Base interactions energy: -1390.667 where: short stacking energy: -672.152 Base-Backbone interact. energy: -2.628 local terms energy: -759.303840 where: bonds (distance) C4'-P energy: -133.344 bonds (distance) P-C4' energy: -143.712 flat angles C4'-P-C4' energy: -165.574 flat angles P-C4'-P energy: -95.296 tors. eta vs tors. theta energy: -221.377 Dist. restrs. and SS energy: -179.913 (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: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -2206.944433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.944433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.272814 (E_RNA) where: Base-Base interactions energy: -1308.653 where: short stacking energy: -605.265 Base-Backbone interact. energy: 4.436 local terms energy: -718.055152 where: bonds (distance) C4'-P energy: -135.809 bonds (distance) P-C4' energy: -147.282 flat angles C4'-P-C4' energy: -164.225 flat angles P-C4'-P energy: -98.879 tors. eta vs tors. theta energy: -171.860 Dist. restrs. and SS energy: -184.672 (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: 267 Temperature: 1.050000 Total energy: -2102.009153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.009153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.896244 (E_RNA) where: Base-Base interactions energy: -1227.842 where: short stacking energy: -584.131 Base-Backbone interact. energy: -0.201 local terms energy: -703.853023 where: bonds (distance) C4'-P energy: -117.299 bonds (distance) P-C4' energy: -148.818 flat angles C4'-P-C4' energy: -162.328 flat angles P-C4'-P energy: -105.190 tors. eta vs tors. theta energy: -170.217 Dist. restrs. and SS energy: -170.113 (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: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1823.507126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.507126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.112685 (E_RNA) where: Base-Base interactions energy: -1031.996 where: short stacking energy: -500.896 Base-Backbone interact. energy: 0.729 local terms energy: -607.845638 where: bonds (distance) C4'-P energy: -119.680 bonds (distance) P-C4' energy: -136.532 flat angles C4'-P-C4' energy: -144.206 flat angles P-C4'-P energy: -87.143 tors. eta vs tors. theta energy: -120.285 Dist. restrs. and SS energy: -184.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1708.330226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.330226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.234071 (E_RNA) where: Base-Base interactions energy: -959.717 where: short stacking energy: -462.347 Base-Backbone interact. energy: -0.507 local terms energy: -579.010423 where: bonds (distance) C4'-P energy: -123.332 bonds (distance) P-C4' energy: -129.887 flat angles C4'-P-C4' energy: -131.357 flat angles P-C4'-P energy: -88.791 tors. eta vs tors. theta energy: -105.644 Dist. restrs. and SS energy: -169.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1530.861650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.861650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.214782 (E_RNA) where: Base-Base interactions energy: -836.969 where: short stacking energy: -388.416 Base-Backbone interact. energy: 5.367 local terms energy: -524.613299 where: bonds (distance) C4'-P energy: -130.865 bonds (distance) P-C4' energy: -108.472 flat angles C4'-P-C4' energy: -122.870 flat angles P-C4'-P energy: -83.867 tors. eta vs tors. theta energy: -78.540 Dist. restrs. and SS energy: -174.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1363.744892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.744892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.262681 (E_RNA) where: Base-Base interactions energy: -678.925 where: short stacking energy: -319.984 Base-Backbone interact. energy: -2.491 local terms energy: -507.846872 where: bonds (distance) C4'-P energy: -127.254 bonds (distance) P-C4' energy: -114.292 flat angles C4'-P-C4' energy: -131.369 flat angles P-C4'-P energy: -87.376 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: -174.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1258.537138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.537138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.433547 (E_RNA) where: Base-Base interactions energy: -654.646 where: short stacking energy: -308.374 Base-Backbone interact. energy: -2.213 local terms energy: -419.574732 where: bonds (distance) C4'-P energy: -85.333 bonds (distance) P-C4' energy: -124.320 flat angles C4'-P-C4' energy: -107.965 flat angles P-C4'-P energy: -48.503 tors. eta vs tors. theta energy: -53.454 Dist. restrs. and SS energy: -182.104 (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: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1188.700545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.700545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.236182 (E_RNA) where: Base-Base interactions energy: -584.579 where: short stacking energy: -278.022 Base-Backbone interact. energy: 2.296 local terms energy: -429.953195 where: bonds (distance) C4'-P energy: -109.686 bonds (distance) P-C4' energy: -112.960 flat angles C4'-P-C4' energy: -105.998 flat angles P-C4'-P energy: -63.888 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: -176.464 (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: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -2472.670551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.670551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.478795 (E_RNA) where: Base-Base interactions energy: -1500.152 where: short stacking energy: -733.809 Base-Backbone interact. energy: -2.115 local terms energy: -794.212226 where: bonds (distance) C4'-P energy: -133.974 bonds (distance) P-C4' energy: -153.508 flat angles C4'-P-C4' energy: -170.141 flat angles P-C4'-P energy: -108.155 tors. eta vs tors. theta energy: -228.434 Dist. restrs. and SS energy: -176.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -2324.974499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.974499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.281594 (E_RNA) where: Base-Base interactions energy: -1410.100 where: short stacking energy: -672.594 Base-Backbone interact. energy: -3.243 local terms energy: -739.938678 where: bonds (distance) C4'-P energy: -140.039 bonds (distance) P-C4' energy: -132.142 flat angles C4'-P-C4' energy: -160.432 flat angles P-C4'-P energy: -108.988 tors. eta vs tors. theta energy: -198.339 Dist. restrs. and SS energy: -171.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -2224.261189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.261189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.393271 (E_RNA) where: Base-Base interactions energy: -1331.988 where: short stacking energy: -621.708 Base-Backbone interact. energy: -4.045 local terms energy: -711.360590 where: bonds (distance) C4'-P energy: -121.198 bonds (distance) P-C4' energy: -141.226 flat angles C4'-P-C4' energy: -156.010 flat angles P-C4'-P energy: -108.120 tors. eta vs tors. theta energy: -184.807 Dist. restrs. and SS energy: -176.868 (S_DIST_RNA) chem. 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: -2104.943829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.943829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.612386 (E_RNA) where: Base-Base interactions energy: -1217.551 where: short stacking energy: -577.684 Base-Backbone interact. energy: -2.707 local terms energy: -709.354919 where: bonds (distance) C4'-P energy: -137.234 bonds (distance) P-C4' energy: -141.615 flat angles C4'-P-C4' energy: -158.171 flat angles P-C4'-P energy: -104.319 tors. eta vs tors. theta energy: -168.016 Dist. restrs. and SS energy: -175.331 (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: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1895.153557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.153557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.389858 (E_RNA) where: Base-Base interactions energy: -1082.253 where: short stacking energy: -522.205 Base-Backbone interact. energy: -2.672 local terms energy: -628.464904 where: bonds (distance) C4'-P energy: -120.565 bonds (distance) P-C4' energy: -142.933 flat angles C4'-P-C4' energy: -143.128 flat angles P-C4'-P energy: -88.975 tors. eta vs tors. theta energy: -132.864 Dist. restrs. and SS energy: -181.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1785.067794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.067794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.483568 (E_RNA) where: Base-Base interactions energy: -993.934 where: short stacking energy: -468.011 Base-Backbone interact. energy: 3.451 local terms energy: -616.000932 where: bonds (distance) C4'-P energy: -129.104 bonds (distance) P-C4' energy: -151.211 flat angles C4'-P-C4' energy: -133.999 flat angles P-C4'-P energy: -92.811 tors. eta vs tors. theta energy: -108.875 Dist. restrs. and SS energy: -178.584 (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: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1579.868451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.868451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.010623 (E_RNA) where: Base-Base interactions energy: -838.499 where: short stacking energy: -391.436 Base-Backbone interact. energy: -0.284 local terms energy: -553.227438 where: bonds (distance) C4'-P energy: -115.621 bonds (distance) P-C4' energy: -147.280 flat angles C4'-P-C4' energy: -124.492 flat angles P-C4'-P energy: -86.584 tors. eta vs tors. theta energy: -79.250 Dist. restrs. and SS energy: -187.858 (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: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1359.725209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.725209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.664695 (E_RNA) where: Base-Base interactions energy: -710.022 where: short stacking energy: -301.963 Base-Backbone interact. energy: -4.668 local terms energy: -463.974146 where: bonds (distance) C4'-P energy: -113.622 bonds (distance) P-C4' energy: -126.458 flat angles C4'-P-C4' energy: -118.432 flat angles P-C4'-P energy: -67.617 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: -181.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1285.735433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.735433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.493213 (E_RNA) where: Base-Base interactions energy: -665.571 where: short stacking energy: -290.340 Base-Backbone interact. energy: -0.485 local terms energy: -454.437156 where: bonds (distance) C4'-P energy: -121.499 bonds (distance) P-C4' energy: -126.575 flat angles C4'-P-C4' energy: -94.641 flat angles P-C4'-P energy: -83.267 tors. eta vs tors. theta energy: -28.454 Dist. restrs. and SS energy: -165.242 (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: 268 Temperature: 1.350000 Total energy: -1246.125741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.125741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.905441 (E_RNA) where: Base-Base interactions energy: -634.696 where: short stacking energy: -303.847 Base-Backbone interact. energy: -0.994 local terms energy: -432.214944 where: bonds (distance) C4'-P energy: -105.420 bonds (distance) P-C4' energy: -117.906 flat angles C4'-P-C4' energy: -114.663 flat angles P-C4'-P energy: -64.966 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: -178.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -2445.938090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.938090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.177373 (E_RNA) where: Base-Base interactions energy: -1517.792 where: short stacking energy: -708.326 Base-Backbone interact. energy: -0.730 local terms energy: -753.656122 where: bonds (distance) C4'-P energy: -132.623 bonds (distance) P-C4' energy: -147.918 flat angles C4'-P-C4' energy: -154.182 flat angles P-C4'-P energy: -92.683 tors. eta vs tors. theta energy: -226.251 Dist. restrs. and SS energy: -173.761 (S_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: 269 Temperature: 0.950000 Total energy: -2326.146031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.146031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.509132 (E_RNA) where: Base-Base interactions energy: -1416.007 where: short stacking energy: -662.622 Base-Backbone interact. energy: -1.320 local terms energy: -734.181773 where: bonds (distance) C4'-P energy: -141.857 bonds (distance) P-C4' energy: -134.421 flat angles C4'-P-C4' energy: -156.531 flat angles P-C4'-P energy: -104.395 tors. eta vs tors. theta energy: -196.978 Dist. restrs. and SS energy: -174.637 (S_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: 269 Temperature: 1.000000 Total energy: -2221.215480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.215480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.209836 (E_RNA) where: Base-Base interactions energy: -1363.769 where: short stacking energy: -632.038 Base-Backbone interact. energy: -4.844 local terms energy: -674.597076 where: bonds (distance) C4'-P energy: -114.985 bonds (distance) P-C4' energy: -134.207 flat angles C4'-P-C4' energy: -149.092 flat angles P-C4'-P energy: -93.229 tors. eta vs tors. theta energy: -183.084 Dist. restrs. and SS energy: -178.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -2045.802768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.802768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.320413 (E_RNA) where: Base-Base interactions energy: -1215.992 where: short stacking energy: -562.468 Base-Backbone interact. energy: -1.882 local terms energy: -657.446027 where: bonds (distance) C4'-P energy: -119.824 bonds (distance) P-C4' energy: -142.422 flat angles C4'-P-C4' energy: -138.513 flat angles P-C4'-P energy: -104.704 tors. eta vs tors. theta energy: -151.982 Dist. restrs. and SS energy: -170.482 (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: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1889.201193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.201193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.731333 (E_RNA) where: Base-Base interactions energy: -1097.200 where: short stacking energy: -517.691 Base-Backbone interact. energy: -0.937 local terms energy: -614.594156 where: bonds (distance) C4'-P energy: -126.363 bonds (distance) P-C4' energy: -143.660 flat angles C4'-P-C4' energy: -132.456 flat angles P-C4'-P energy: -86.886 tors. eta vs tors. theta energy: -125.230 Dist. restrs. and SS energy: -176.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1765.910276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.910276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.366565 (E_RNA) where: Base-Base interactions energy: -992.961 where: short stacking energy: -452.966 Base-Backbone interact. energy: 3.023 local terms energy: -605.427909 where: bonds (distance) C4'-P energy: -110.952 bonds (distance) P-C4' energy: -149.330 flat angles C4'-P-C4' energy: -139.342 flat angles P-C4'-P energy: -88.187 tors. eta vs tors. theta energy: -117.616 Dist. restrs. and SS energy: -170.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1574.230731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.230731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.848948 (E_RNA) where: Base-Base interactions energy: -831.624 where: short stacking energy: -401.336 Base-Backbone interact. energy: -3.589 local terms energy: -562.635773 where: bonds (distance) C4'-P energy: -127.908 bonds (distance) P-C4' energy: -142.062 flat angles C4'-P-C4' energy: -123.105 flat angles P-C4'-P energy: -80.921 tors. eta vs tors. theta energy: -88.639 Dist. restrs. and SS energy: -176.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1409.042603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.042603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.288257 (E_RNA) where: Base-Base interactions energy: -720.834 where: short stacking energy: -331.348 Base-Backbone interact. energy: 3.562 local terms energy: -508.016834 where: bonds (distance) C4'-P energy: -129.983 bonds (distance) P-C4' energy: -139.267 flat angles C4'-P-C4' energy: -121.058 flat angles P-C4'-P energy: -81.358 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: -183.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1300.172891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.172891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.507156 (E_RNA) where: Base-Base interactions energy: -675.632 where: short stacking energy: -306.576 Base-Backbone interact. energy: -1.016 local terms energy: -437.858459 where: bonds (distance) C4'-P energy: -94.135 bonds (distance) P-C4' energy: -121.993 flat angles C4'-P-C4' energy: -114.461 flat angles P-C4'-P energy: -72.941 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: -185.666 (S_DIST_RNA) chem. 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: -1226.664222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.664222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.416667 (E_RNA) where: Base-Base interactions energy: -628.206 where: short stacking energy: -295.494 Base-Backbone interact. energy: -1.386 local terms energy: -421.825491 where: bonds (distance) C4'-P energy: -123.241 bonds (distance) P-C4' energy: -109.135 flat angles C4'-P-C4' energy: -98.203 flat angles P-C4'-P energy: -58.799 tors. eta vs tors. theta energy: -32.448 Dist. restrs. and SS energy: -175.248 (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: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -2483.539708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.539708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.834882 (E_RNA) where: Base-Base interactions energy: -1523.466 where: short stacking energy: -738.180 Base-Backbone interact. energy: -0.976 local terms energy: -787.393095 where: bonds (distance) C4'-P energy: -144.464 bonds (distance) P-C4' energy: -133.684 flat angles C4'-P-C4' energy: -172.740 flat angles P-C4'-P energy: -112.657 tors. eta vs tors. theta energy: -223.848 Dist. restrs. and SS energy: -171.705 (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: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -2353.100402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.100402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.645312 (E_RNA) where: Base-Base interactions energy: -1403.110 where: short stacking energy: -680.716 Base-Backbone interact. energy: -2.022 local terms energy: -775.513615 where: bonds (distance) C4'-P energy: -153.547 bonds (distance) P-C4' energy: -142.391 flat angles C4'-P-C4' energy: -160.653 flat angles P-C4'-P energy: -111.980 tors. eta vs tors. theta energy: -206.942 Dist. restrs. and SS energy: -172.455 (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: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -2264.389066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.389066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.421836 (E_RNA) where: Base-Base interactions energy: -1353.686 where: short stacking energy: -643.598 Base-Backbone interact. energy: -3.009 local terms energy: -723.726365 where: bonds (distance) C4'-P energy: -145.905 bonds (distance) P-C4' energy: -137.164 flat angles C4'-P-C4' energy: -151.968 flat angles P-C4'-P energy: -103.107 tors. eta vs tors. theta energy: -185.583 Dist. restrs. and SS energy: -183.967 (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: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -2122.847851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.847851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.776333 (E_RNA) where: Base-Base interactions energy: -1271.357 where: short stacking energy: -631.454 Base-Backbone interact. energy: -0.464 local terms energy: -675.955299 where: bonds (distance) C4'-P energy: -137.647 bonds (distance) P-C4' energy: -133.387 flat angles C4'-P-C4' energy: -147.091 flat angles P-C4'-P energy: -78.745 tors. eta vs tors. theta energy: -179.085 Dist. restrs. and SS energy: -175.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1901.737258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.737258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.376012 (E_RNA) where: Base-Base interactions energy: -1093.961 where: short stacking energy: -509.110 Base-Backbone interact. energy: -2.187 local terms energy: -625.228766 where: bonds (distance) C4'-P energy: -128.265 bonds (distance) P-C4' energy: -142.334 flat angles C4'-P-C4' energy: -138.012 flat angles P-C4'-P energy: -76.173 tors. eta vs tors. theta energy: -140.444 Dist. restrs. and SS energy: -180.361 (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: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1697.876319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.876319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.304438 (E_RNA) where: Base-Base interactions energy: -962.573 where: short stacking energy: -468.025 Base-Backbone interact. energy: -2.444 local terms energy: -546.287546 where: bonds (distance) C4'-P energy: -107.195 bonds (distance) P-C4' energy: -115.447 flat angles C4'-P-C4' energy: -142.076 flat angles P-C4'-P energy: -72.429 tors. eta vs tors. theta energy: -109.141 Dist. restrs. and SS energy: -186.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1541.316688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.316688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.468655 (E_RNA) where: Base-Base interactions energy: -844.085 where: short stacking energy: -385.672 Base-Backbone interact. energy: -2.752 local terms energy: -518.631455 where: bonds (distance) C4'-P energy: -107.591 bonds (distance) P-C4' energy: -107.253 flat angles C4'-P-C4' energy: -138.410 flat angles P-C4'-P energy: -90.976 tors. eta vs tors. theta energy: -74.401 Dist. restrs. and SS energy: -175.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1306.603045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.603045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.500416 (E_RNA) where: Base-Base interactions energy: -682.232 where: short stacking energy: -324.296 Base-Backbone interact. energy: 1.153 local terms energy: -440.421601 where: bonds (distance) C4'-P energy: -102.016 bonds (distance) P-C4' energy: -129.314 flat angles C4'-P-C4' energy: -100.280 flat angles P-C4'-P energy: -69.404 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: -185.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1231.106079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.106079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.757169 (E_RNA) where: Base-Base interactions energy: -607.814 where: short stacking energy: -296.822 Base-Backbone interact. energy: 4.920 local terms energy: -448.862944 where: bonds (distance) C4'-P energy: -110.290 bonds (distance) P-C4' energy: -122.664 flat angles C4'-P-C4' energy: -112.768 flat angles P-C4'-P energy: -71.051 tors. eta vs tors. theta energy: -32.089 Dist. restrs. and SS energy: -179.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1188.913478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.913478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.682081 (E_RNA) where: Base-Base interactions energy: -606.327 where: short stacking energy: -254.027 Base-Backbone interact. energy: 3.976 local terms energy: -407.331586 where: bonds (distance) C4'-P energy: -105.320 bonds (distance) P-C4' energy: -132.092 flat angles C4'-P-C4' energy: -108.754 flat angles P-C4'-P energy: -52.878 tors. eta vs tors. theta energy: -8.288 Dist. restrs. and SS energy: -179.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -2525.150387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.150387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.740853 (E_RNA) where: Base-Base interactions energy: -1527.364 where: short stacking energy: -744.550 Base-Backbone interact. energy: -1.956 local terms energy: -821.421236 where: bonds (distance) C4'-P energy: -131.638 bonds (distance) P-C4' energy: -151.915 flat angles C4'-P-C4' energy: -187.026 flat angles P-C4'-P energy: -112.614 tors. eta vs tors. theta energy: -238.228 Dist. restrs. and SS energy: -174.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -2336.125848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.125848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.221517 (E_RNA) where: Base-Base interactions energy: -1441.312 where: short stacking energy: -684.275 Base-Backbone interact. energy: 3.261 local terms energy: -724.170915 where: bonds (distance) C4'-P energy: -124.827 bonds (distance) P-C4' energy: -127.418 flat angles C4'-P-C4' energy: -153.473 flat angles P-C4'-P energy: -106.146 tors. eta vs tors. theta energy: -212.307 Dist. restrs. and SS energy: -173.904 (S_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: -2222.891655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.891655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.911445 (E_RNA) where: Base-Base interactions energy: -1324.588 where: short stacking energy: -609.401 Base-Backbone interact. energy: -2.840 local terms energy: -716.482842 where: bonds (distance) C4'-P energy: -141.113 bonds (distance) P-C4' energy: -134.990 flat angles C4'-P-C4' energy: -148.758 flat angles P-C4'-P energy: -114.657 tors. eta vs tors. theta energy: -176.965 Dist. restrs. and SS energy: -178.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -2128.199237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.199237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.434477 (E_RNA) where: Base-Base interactions energy: -1257.000 where: short stacking energy: -614.074 Base-Backbone interact. energy: -2.297 local terms energy: -696.137807 where: bonds (distance) C4'-P energy: -132.854 bonds (distance) P-C4' energy: -139.315 flat angles C4'-P-C4' energy: -159.334 flat angles P-C4'-P energy: -81.638 tors. eta vs tors. theta energy: -182.997 Dist. restrs. and SS energy: -172.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1931.420696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.420696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.827591 (E_RNA) where: Base-Base interactions energy: -1144.115 where: short stacking energy: -543.984 Base-Backbone interact. energy: -2.423 local terms energy: -605.289301 where: bonds (distance) C4'-P energy: -116.824 bonds (distance) P-C4' energy: -129.417 flat angles C4'-P-C4' energy: -148.599 flat angles P-C4'-P energy: -73.640 tors. eta vs tors. theta energy: -136.810 Dist. restrs. and SS energy: -179.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1698.867330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.867330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.786764 (E_RNA) where: Base-Base interactions energy: -928.632 where: short stacking energy: -433.295 Base-Backbone interact. energy: 1.129 local terms energy: -585.284218 where: bonds (distance) C4'-P energy: -123.336 bonds (distance) P-C4' energy: -136.611 flat angles C4'-P-C4' energy: -145.007 flat angles P-C4'-P energy: -76.370 tors. eta vs tors. theta energy: -103.960 Dist. restrs. and SS energy: -186.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1517.422957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.422957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.469952 (E_RNA) where: Base-Base interactions energy: -839.671 where: short stacking energy: -364.056 Base-Backbone interact. energy: 5.076 local terms energy: -514.874667 where: bonds (distance) C4'-P energy: -126.268 bonds (distance) P-C4' energy: -116.608 flat angles C4'-P-C4' energy: -136.659 flat angles P-C4'-P energy: -76.123 tors. eta vs tors. theta energy: -59.217 Dist. restrs. and SS energy: -167.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1301.842431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.842431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.438487 (E_RNA) where: Base-Base interactions energy: -675.245 where: short stacking energy: -296.475 Base-Backbone interact. energy: 2.639 local terms energy: -454.831710 where: bonds (distance) C4'-P energy: -101.573 bonds (distance) P-C4' energy: -130.537 flat angles C4'-P-C4' energy: -111.002 flat angles P-C4'-P energy: -91.878 tors. eta vs tors. theta energy: -19.842 Dist. restrs. and SS energy: -174.404 (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: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1275.853267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.853267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.853658 (E_RNA) where: Base-Base interactions energy: -644.608 where: short stacking energy: -299.580 Base-Backbone interact. energy: -1.361 local terms energy: -446.885504 where: bonds (distance) C4'-P energy: -96.530 bonds (distance) P-C4' energy: -114.998 flat angles C4'-P-C4' energy: -113.896 flat angles P-C4'-P energy: -75.396 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: -183.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1175.127518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.127518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.225644 (E_RNA) where: Base-Base interactions energy: -562.715 where: short stacking energy: -241.208 Base-Backbone interact. energy: -2.506 local terms energy: -427.004862 where: bonds (distance) C4'-P energy: -112.440 bonds (distance) P-C4' energy: -119.126 flat angles C4'-P-C4' energy: -122.200 flat angles P-C4'-P energy: -59.243 tors. eta vs tors. theta energy: -13.996 Dist. restrs. and SS energy: -182.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -2531.069510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.069510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.594238 (E_RNA) where: Base-Base interactions energy: -1539.751 where: short stacking energy: -744.753 Base-Backbone interact. energy: 1.301 local terms energy: -821.143370 where: bonds (distance) C4'-P energy: -143.345 bonds (distance) P-C4' energy: -152.157 flat angles C4'-P-C4' energy: -164.105 flat angles P-C4'-P energy: -125.489 tors. eta vs tors. theta energy: -236.048 Dist. restrs. and SS energy: -171.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -2373.309862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.309862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.816013 (E_RNA) where: Base-Base interactions energy: -1426.302 where: short stacking energy: -674.743 Base-Backbone interact. energy: -1.596 local terms energy: -770.917912 where: bonds (distance) C4'-P energy: -148.329 bonds (distance) P-C4' energy: -145.263 flat angles C4'-P-C4' energy: -169.014 flat angles P-C4'-P energy: -101.329 tors. eta vs tors. theta energy: -206.983 Dist. restrs. and SS energy: -174.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -2191.161842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.161842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.826925 (E_RNA) where: Base-Base interactions energy: -1317.554 where: short stacking energy: -615.066 Base-Backbone interact. energy: -4.989 local terms energy: -693.284057 where: bonds (distance) C4'-P energy: -117.574 bonds (distance) P-C4' energy: -137.734 flat angles C4'-P-C4' energy: -159.883 flat angles P-C4'-P energy: -93.646 tors. eta vs tors. theta energy: -184.447 Dist. restrs. and SS energy: -175.335 (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: 272 Temperature: 1.050000 Total energy: -2120.448829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.448829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.444461 (E_RNA) where: Base-Base interactions energy: -1257.223 where: short stacking energy: -587.937 Base-Backbone interact. energy: -0.738 local terms energy: -691.483494 where: bonds (distance) C4'-P energy: -132.092 bonds (distance) P-C4' energy: -131.640 flat angles C4'-P-C4' energy: -153.688 flat angles P-C4'-P energy: -100.307 tors. eta vs tors. theta energy: -173.757 Dist. restrs. and SS energy: -171.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1976.606210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.606210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.473945 (E_RNA) where: Base-Base interactions energy: -1139.380 where: short stacking energy: -524.097 Base-Backbone interact. energy: -3.177 local terms energy: -653.917306 where: bonds (distance) C4'-P energy: -126.750 bonds (distance) P-C4' energy: -145.154 flat angles C4'-P-C4' energy: -152.236 flat angles P-C4'-P energy: -97.378 tors. eta vs tors. theta energy: -132.400 Dist. restrs. and SS energy: -180.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1728.021090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.021090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.029480 (E_RNA) where: Base-Base interactions energy: -969.967 where: short stacking energy: -433.335 Base-Backbone interact. energy: -0.432 local terms energy: -576.629588 where: bonds (distance) C4'-P energy: -114.300 bonds (distance) P-C4' energy: -145.275 flat angles C4'-P-C4' energy: -125.578 flat angles P-C4'-P energy: -97.747 tors. eta vs tors. theta energy: -93.729 Dist. restrs. and SS energy: -180.992 (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: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1560.244874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.244874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.605160 (E_RNA) where: Base-Base interactions energy: -814.714 where: short stacking energy: -379.590 Base-Backbone interact. energy: -2.921 local terms energy: -570.969965 where: bonds (distance) C4'-P energy: -130.740 bonds (distance) P-C4' energy: -137.362 flat angles C4'-P-C4' energy: -130.931 flat angles P-C4'-P energy: -89.349 tors. eta vs tors. theta energy: -82.589 Dist. restrs. and SS energy: -171.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1332.507299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.507299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.878239 (E_RNA) where: Base-Base interactions energy: -707.576 where: short stacking energy: -333.658 Base-Backbone interact. energy: -1.948 local terms energy: -449.354190 where: bonds (distance) C4'-P energy: -113.893 bonds (distance) P-C4' energy: -126.978 flat angles C4'-P-C4' energy: -110.333 flat angles P-C4'-P energy: -58.481 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: -173.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1329.228253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.228253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.651273 (E_RNA) where: Base-Base interactions energy: -691.638 where: short stacking energy: -318.088 Base-Backbone interact. energy: -3.384 local terms energy: -456.629388 where: bonds (distance) C4'-P energy: -103.027 bonds (distance) P-C4' energy: -118.203 flat angles C4'-P-C4' energy: -129.555 flat angles P-C4'-P energy: -61.485 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: -177.577 (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: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1229.614687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.614687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.193235 (E_RNA) where: Base-Base interactions energy: -613.280 where: short stacking energy: -265.273 Base-Backbone interact. energy: 3.155 local terms energy: -432.068500 where: bonds (distance) C4'-P energy: -112.589 bonds (distance) P-C4' energy: -96.030 flat angles C4'-P-C4' energy: -110.783 flat angles P-C4'-P energy: -77.369 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: -187.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -2544.346857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.346857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.887299 (E_RNA) where: Base-Base interactions energy: -1553.032 where: short stacking energy: -770.595 Base-Backbone interact. energy: -0.651 local terms energy: -819.204372 where: bonds (distance) C4'-P energy: -143.665 bonds (distance) P-C4' energy: -149.354 flat angles C4'-P-C4' energy: -170.360 flat angles P-C4'-P energy: -121.829 tors. eta vs tors. theta energy: -233.997 Dist. restrs. and SS energy: -171.460 (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: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -2328.906806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.906806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.604765 (E_RNA) where: Base-Base interactions energy: -1418.589 where: short stacking energy: -656.837 Base-Backbone interact. energy: -1.174 local terms energy: -731.841775 where: bonds (distance) C4'-P energy: -125.380 bonds (distance) P-C4' energy: -132.048 flat angles C4'-P-C4' energy: -165.342 flat angles P-C4'-P energy: -103.766 tors. eta vs tors. theta energy: -205.306 Dist. restrs. and SS energy: -177.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -2209.925905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.925905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.975534 (E_RNA) where: Base-Base interactions energy: -1320.438 where: short stacking energy: -618.894 Base-Backbone interact. energy: -2.778 local terms energy: -705.759197 where: bonds (distance) C4'-P energy: -133.145 bonds (distance) P-C4' energy: -124.863 flat angles C4'-P-C4' energy: -170.193 flat angles P-C4'-P energy: -94.382 tors. eta vs tors. theta energy: -183.177 Dist. restrs. and SS energy: -180.950 (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: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -2077.393419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.393419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.884184 (E_RNA) where: Base-Base interactions energy: -1223.274 where: short stacking energy: -576.412 Base-Backbone interact. energy: -5.364 local terms energy: -677.245572 where: bonds (distance) C4'-P energy: -130.497 bonds (distance) P-C4' energy: -127.364 flat angles C4'-P-C4' energy: -156.072 flat angles P-C4'-P energy: -92.395 tors. eta vs tors. theta energy: -170.918 Dist. restrs. and SS energy: -171.509 (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: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1962.581017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.581017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.489548 (E_RNA) where: Base-Base interactions energy: -1145.200 where: short stacking energy: -534.055 Base-Backbone interact. energy: 1.085 local terms energy: -644.374629 where: bonds (distance) C4'-P energy: -135.570 bonds (distance) P-C4' energy: -134.595 flat angles C4'-P-C4' energy: -128.109 flat angles P-C4'-P energy: -104.245 tors. eta vs tors. theta energy: -141.856 Dist. restrs. and SS energy: -174.091 (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: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1690.348010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.348010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.220239 (E_RNA) where: Base-Base interactions energy: -943.170 where: short stacking energy: -415.814 Base-Backbone interact. energy: 1.970 local terms energy: -562.020642 where: bonds (distance) C4'-P energy: -117.540 bonds (distance) P-C4' energy: -145.942 flat angles C4'-P-C4' energy: -130.903 flat angles P-C4'-P energy: -76.614 tors. eta vs tors. theta energy: -91.021 Dist. restrs. and SS energy: -187.128 (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: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1525.626951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.626951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.626819 (E_RNA) where: Base-Base interactions energy: -831.568 where: short stacking energy: -370.162 Base-Backbone interact. energy: -3.188 local terms energy: -534.870720 where: bonds (distance) C4'-P energy: -112.226 bonds (distance) P-C4' energy: -132.469 flat angles C4'-P-C4' energy: -133.392 flat angles P-C4'-P energy: -77.183 tors. eta vs tors. theta energy: -79.601 Dist. restrs. and SS energy: -156.000 (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: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1382.272557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.272557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.869941 (E_RNA) where: Base-Base interactions energy: -712.041 where: short stacking energy: -332.534 Base-Backbone interact. energy: 0.298 local terms energy: -484.127274 where: bonds (distance) C4'-P energy: -98.880 bonds (distance) P-C4' energy: -137.458 flat angles C4'-P-C4' energy: -129.045 flat angles P-C4'-P energy: -71.485 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: -186.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1234.096519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.096519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.982511 (E_RNA) where: Base-Base interactions energy: -599.593 where: short stacking energy: -270.242 Base-Backbone interact. energy: 0.633 local terms energy: -446.022430 where: bonds (distance) C4'-P energy: -114.621 bonds (distance) P-C4' energy: -119.105 flat angles C4'-P-C4' energy: -102.926 flat angles P-C4'-P energy: -68.967 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: -189.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1161.649173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.649173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.340828 (E_RNA) where: Base-Base interactions energy: -576.045 where: short stacking energy: -263.262 Base-Backbone interact. energy: 0.386 local terms energy: -411.681862 where: bonds (distance) C4'-P energy: -111.998 bonds (distance) P-C4' energy: -106.530 flat angles C4'-P-C4' energy: -92.905 flat angles P-C4'-P energy: -74.650 tors. eta vs tors. theta energy: -25.599 Dist. restrs. and SS energy: -174.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -2526.152969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.152969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.449911 (E_RNA) where: Base-Base interactions energy: -1521.052 where: short stacking energy: -744.274 Base-Backbone interact. energy: -3.248 local terms energy: -825.149315 where: bonds (distance) C4'-P energy: -153.475 bonds (distance) P-C4' energy: -143.042 flat angles C4'-P-C4' energy: -175.047 flat angles P-C4'-P energy: -123.908 tors. eta vs tors. theta energy: -229.676 Dist. restrs. and SS energy: -176.703 (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: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -2314.735056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.735056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.183242 (E_RNA) where: Base-Base interactions energy: -1417.268 where: short stacking energy: -658.183 Base-Backbone interact. energy: 0.322 local terms energy: -724.236966 where: bonds (distance) C4'-P energy: -122.342 bonds (distance) P-C4' energy: -146.674 flat angles C4'-P-C4' energy: -158.620 flat angles P-C4'-P energy: -101.269 tors. eta vs tors. theta energy: -195.332 Dist. restrs. and SS energy: -173.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -2194.524864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.524864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.461464 (E_RNA) where: Base-Base interactions energy: -1324.468 where: short stacking energy: -612.274 Base-Backbone interact. energy: -4.610 local terms energy: -690.383347 where: bonds (distance) C4'-P energy: -111.679 bonds (distance) P-C4' energy: -136.894 flat angles C4'-P-C4' energy: -157.501 flat angles P-C4'-P energy: -104.943 tors. eta vs tors. theta energy: -179.366 Dist. restrs. and SS energy: -175.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -2129.935077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.935077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.327561 (E_RNA) where: Base-Base interactions energy: -1272.840 where: short stacking energy: -616.739 Base-Backbone interact. energy: -1.643 local terms energy: -683.844577 where: bonds (distance) C4'-P energy: -137.231 bonds (distance) P-C4' energy: -118.137 flat angles C4'-P-C4' energy: -145.341 flat angles P-C4'-P energy: -96.389 tors. eta vs tors. theta energy: -186.746 Dist. restrs. and SS energy: -171.608 (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: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1944.098300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.098300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.792290 (E_RNA) where: Base-Base interactions energy: -1128.578 where: short stacking energy: -509.783 Base-Backbone interact. energy: -2.900 local terms energy: -627.314573 where: bonds (distance) C4'-P energy: -139.018 bonds (distance) P-C4' energy: -128.284 flat angles C4'-P-C4' energy: -146.574 flat angles P-C4'-P energy: -80.396 tors. eta vs tors. theta energy: -133.043 Dist. restrs. and SS energy: -185.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1660.568285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.568285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.351360 (E_RNA) where: Base-Base interactions energy: -925.546 where: short stacking energy: -419.323 Base-Backbone interact. energy: -0.966 local terms energy: -559.839989 where: bonds (distance) C4'-P energy: -108.743 bonds (distance) P-C4' energy: -135.236 flat angles C4'-P-C4' energy: -138.806 flat angles P-C4'-P energy: -82.600 tors. eta vs tors. theta energy: -94.454 Dist. restrs. and SS energy: -174.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1584.072788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.072788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.720629 (E_RNA) where: Base-Base interactions energy: -868.230 where: short stacking energy: -377.783 Base-Backbone interact. energy: -2.524 local terms energy: -553.966378 where: bonds (distance) C4'-P energy: -120.455 bonds (distance) P-C4' energy: -123.717 flat angles C4'-P-C4' energy: -140.121 flat angles P-C4'-P energy: -85.912 tors. eta vs tors. theta energy: -83.762 Dist. restrs. and SS energy: -159.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1397.428533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.428533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.270413 (E_RNA) where: Base-Base interactions energy: -740.451 where: short stacking energy: -315.465 Base-Backbone interact. energy: -3.972 local terms energy: -468.847552 where: bonds (distance) C4'-P energy: -106.925 bonds (distance) P-C4' energy: -131.052 flat angles C4'-P-C4' energy: -100.933 flat angles P-C4'-P energy: -84.795 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: -184.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1223.690186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.690186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.303174 (E_RNA) where: Base-Base interactions energy: -598.747 where: short stacking energy: -272.962 Base-Backbone interact. energy: -1.539 local terms energy: -445.017386 where: bonds (distance) C4'-P energy: -109.750 bonds (distance) P-C4' energy: -130.054 flat angles C4'-P-C4' energy: -92.237 flat angles P-C4'-P energy: -79.351 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: -178.387 (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: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1181.705571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.705571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.041957 (E_RNA) where: Base-Base interactions energy: -582.211 where: short stacking energy: -273.975 Base-Backbone interact. energy: -2.525 local terms energy: -411.306430 where: bonds (distance) C4'-P energy: -122.019 bonds (distance) P-C4' energy: -99.138 flat angles C4'-P-C4' energy: -85.490 flat angles P-C4'-P energy: -65.207 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: -185.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -2504.750950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.750950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.256887 (E_RNA) where: Base-Base interactions energy: -1521.711 where: short stacking energy: -749.763 Base-Backbone interact. energy: -2.094 local terms energy: -809.452231 where: bonds (distance) C4'-P energy: -147.576 bonds (distance) P-C4' energy: -149.812 flat angles C4'-P-C4' energy: -168.345 flat angles P-C4'-P energy: -108.998 tors. eta vs tors. theta energy: -234.721 Dist. restrs. and SS energy: -171.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -2350.472761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.472761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.315703 (E_RNA) where: Base-Base interactions energy: -1428.612 where: short stacking energy: -675.155 Base-Backbone interact. energy: -2.628 local terms energy: -745.075594 where: bonds (distance) C4'-P energy: -132.866 bonds (distance) P-C4' energy: -143.610 flat angles C4'-P-C4' energy: -174.723 flat angles P-C4'-P energy: -103.074 tors. eta vs tors. theta energy: -190.802 Dist. restrs. and SS energy: -174.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -2224.171264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.171264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.802468 (E_RNA) where: Base-Base interactions energy: -1333.725 where: short stacking energy: -623.468 Base-Backbone interact. energy: -3.946 local terms energy: -709.131631 where: bonds (distance) C4'-P energy: -123.369 bonds (distance) P-C4' energy: -136.574 flat angles C4'-P-C4' energy: -158.572 flat angles P-C4'-P energy: -107.315 tors. eta vs tors. theta energy: -183.302 Dist. restrs. and SS energy: -177.369 (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: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -2052.912554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.912554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.660538 (E_RNA) where: Base-Base interactions energy: -1197.939 where: short stacking energy: -580.273 Base-Backbone interact. energy: -0.475 local terms energy: -684.247286 where: bonds (distance) C4'-P energy: -128.273 bonds (distance) P-C4' energy: -134.636 flat angles C4'-P-C4' energy: -151.278 flat angles P-C4'-P energy: -102.446 tors. eta vs tors. theta energy: -167.615 Dist. restrs. and SS energy: -170.252 (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: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1897.044066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.044066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.250407 (E_RNA) where: Base-Base interactions energy: -1102.181 where: short stacking energy: -492.867 Base-Backbone interact. energy: -1.717 local terms energy: -618.353109 where: bonds (distance) C4'-P energy: -136.146 bonds (distance) P-C4' energy: -133.782 flat angles C4'-P-C4' energy: -134.151 flat angles P-C4'-P energy: -97.861 tors. eta vs tors. theta energy: -116.412 Dist. restrs. and SS energy: -174.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1615.240007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.240007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.766555 (E_RNA) where: Base-Base interactions energy: -887.496 where: short stacking energy: -388.116 Base-Backbone interact. energy: -2.681 local terms energy: -545.590464 where: bonds (distance) C4'-P energy: -127.036 bonds (distance) P-C4' energy: -138.274 flat angles C4'-P-C4' energy: -137.969 flat angles P-C4'-P energy: -82.572 tors. eta vs tors. theta energy: -59.739 Dist. restrs. and SS energy: -179.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1611.916171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.916171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.860881 (E_RNA) where: Base-Base interactions energy: -867.741 where: short stacking energy: -403.708 Base-Backbone interact. energy: 1.514 local terms energy: -560.634358 where: bonds (distance) C4'-P energy: -122.907 bonds (distance) P-C4' energy: -125.225 flat angles C4'-P-C4' energy: -144.593 flat angles P-C4'-P energy: -67.913 tors. eta vs tors. theta energy: -99.997 Dist. restrs. and SS energy: -185.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1392.642645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.642645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.472844 (E_RNA) where: Base-Base interactions energy: -738.954 where: short stacking energy: -319.289 Base-Backbone interact. energy: 8.401 local terms energy: -473.920534 where: bonds (distance) C4'-P energy: -99.991 bonds (distance) P-C4' energy: -132.444 flat angles C4'-P-C4' energy: -115.432 flat angles P-C4'-P energy: -84.436 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: -188.170 (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: 275 Temperature: 1.300000 Total energy: -1216.565945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.565945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.685572 (E_RNA) where: Base-Base interactions energy: -609.979 where: short stacking energy: -271.724 Base-Backbone interact. energy: 0.289 local terms energy: -422.996013 where: bonds (distance) C4'-P energy: -125.086 bonds (distance) P-C4' energy: -117.004 flat angles C4'-P-C4' energy: -108.166 flat angles P-C4'-P energy: -50.783 tors. eta vs tors. theta energy: -21.957 Dist. restrs. and SS energy: -183.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1116.996474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.996474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.789294 (E_RNA) where: Base-Base interactions energy: -541.129 where: short stacking energy: -254.040 Base-Backbone interact. energy: 5.054 local terms energy: -400.714001 where: bonds (distance) C4'-P energy: -99.725 bonds (distance) P-C4' energy: -133.815 flat angles C4'-P-C4' energy: -98.464 flat angles P-C4'-P energy: -70.322 tors. eta vs tors. theta energy: 1.612 Dist. restrs. and SS energy: -180.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -2498.860706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.860706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.245617 (E_RNA) where: Base-Base interactions energy: -1500.915 where: short stacking energy: -707.256 Base-Backbone interact. energy: -3.676 local terms energy: -824.654945 where: bonds (distance) C4'-P energy: -155.747 bonds (distance) P-C4' energy: -156.286 flat angles C4'-P-C4' energy: -169.921 flat angles P-C4'-P energy: -122.554 tors. eta vs tors. theta energy: -220.147 Dist. restrs. and SS energy: -169.615 (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: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -2361.281621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.281621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.286703 (E_RNA) where: Base-Base interactions energy: -1453.539 where: short stacking energy: -690.380 Base-Backbone interact. energy: -0.619 local terms energy: -733.128680 where: bonds (distance) C4'-P energy: -143.344 bonds (distance) P-C4' energy: -140.385 flat angles C4'-P-C4' energy: -164.543 flat angles P-C4'-P energy: -92.947 tors. eta vs tors. theta energy: -191.910 Dist. restrs. and SS energy: -173.995 (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: 276 Temperature: 1.000000 Total energy: -2239.402336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.402336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.075819 (E_RNA) where: Base-Base interactions energy: -1350.116 where: short stacking energy: -641.532 Base-Backbone interact. energy: -3.020 local terms energy: -708.940025 where: bonds (distance) C4'-P energy: -130.833 bonds (distance) P-C4' energy: -134.721 flat angles C4'-P-C4' energy: -143.849 flat angles P-C4'-P energy: -116.139 tors. eta vs tors. theta energy: -183.398 Dist. restrs. and SS energy: -177.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -2103.292478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.292478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.213204 (E_RNA) where: Base-Base interactions energy: -1242.591 where: short stacking energy: -624.888 Base-Backbone interact. energy: -0.151 local terms energy: -693.471939 where: bonds (distance) C4'-P energy: -126.832 bonds (distance) P-C4' energy: -130.368 flat angles C4'-P-C4' energy: -159.470 flat angles P-C4'-P energy: -89.995 tors. eta vs tors. theta energy: -186.807 Dist. restrs. and SS energy: -167.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1900.078345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.078345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.643637 (E_RNA) where: Base-Base interactions energy: -1127.143 where: short stacking energy: -519.149 Base-Backbone interact. energy: -0.316 local terms energy: -593.184038 where: bonds (distance) C4'-P energy: -118.454 bonds (distance) P-C4' energy: -136.067 flat angles C4'-P-C4' energy: -123.460 flat angles P-C4'-P energy: -84.708 tors. eta vs tors. theta energy: -130.495 Dist. restrs. and SS energy: -179.435 (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: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1664.336495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.336495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.537145 (E_RNA) where: Base-Base interactions energy: -935.428 where: short stacking energy: -415.143 Base-Backbone interact. energy: -2.966 local terms energy: -543.143957 where: bonds (distance) C4'-P energy: -103.978 bonds (distance) P-C4' energy: -139.034 flat angles C4'-P-C4' energy: -138.200 flat angles P-C4'-P energy: -86.751 tors. eta vs tors. theta energy: -75.181 Dist. restrs. and SS energy: -182.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1613.840853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.840853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.960446 (E_RNA) where: Base-Base interactions energy: -915.392 where: short stacking energy: -453.074 Base-Backbone interact. energy: -1.810 local terms energy: -520.758632 where: bonds (distance) C4'-P energy: -111.789 bonds (distance) P-C4' energy: -136.943 flat angles C4'-P-C4' energy: -117.389 flat angles P-C4'-P energy: -63.599 tors. eta vs tors. theta energy: -91.039 Dist. restrs. and SS energy: -175.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1347.706531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.706531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.241446 (E_RNA) where: Base-Base interactions energy: -657.438 where: short stacking energy: -319.454 Base-Backbone interact. energy: 1.850 local terms energy: -503.653242 where: bonds (distance) C4'-P energy: -113.013 bonds (distance) P-C4' energy: -126.954 flat angles C4'-P-C4' energy: -101.862 flat angles P-C4'-P energy: -86.460 tors. eta vs tors. theta energy: -75.365 Dist. restrs. and SS energy: -188.465 (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: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1251.930614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.930614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.186613 (E_RNA) where: Base-Base interactions energy: -575.816 where: short stacking energy: -286.726 Base-Backbone interact. energy: -2.339 local terms energy: -488.030889 where: bonds (distance) C4'-P energy: -121.927 bonds (distance) P-C4' energy: -148.401 flat angles C4'-P-C4' energy: -112.823 flat angles P-C4'-P energy: -59.117 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: -185.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1143.309882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.309882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.675013 (E_RNA) where: Base-Base interactions energy: -516.269 where: short stacking energy: -238.249 Base-Backbone interact. energy: 0.837 local terms energy: -448.242922 where: bonds (distance) C4'-P energy: -118.482 bonds (distance) P-C4' energy: -138.199 flat angles C4'-P-C4' energy: -110.971 flat angles P-C4'-P energy: -61.559 tors. eta vs tors. theta energy: -19.032 Dist. restrs. and SS energy: -179.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -2480.302727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.302727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.647404 (E_RNA) where: Base-Base interactions energy: -1524.111 where: short stacking energy: -715.827 Base-Backbone interact. energy: -1.702 local terms energy: -783.834101 where: bonds (distance) C4'-P energy: -139.945 bonds (distance) P-C4' energy: -143.109 flat angles C4'-P-C4' energy: -148.834 flat angles P-C4'-P energy: -117.815 tors. eta vs tors. theta energy: -234.131 Dist. restrs. and SS energy: -170.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -2327.316382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.316382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.156389 (E_RNA) where: Base-Base interactions energy: -1397.910 where: short stacking energy: -667.865 Base-Backbone interact. energy: 0.914 local terms energy: -757.160615 where: bonds (distance) C4'-P energy: -147.912 bonds (distance) P-C4' energy: -141.756 flat angles C4'-P-C4' energy: -163.843 flat angles P-C4'-P energy: -97.926 tors. eta vs tors. theta energy: -205.723 Dist. restrs. and SS energy: -173.160 (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: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -2207.595460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.595460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.561172 (E_RNA) where: Base-Base interactions energy: -1341.077 where: short stacking energy: -645.623 Base-Backbone interact. energy: 2.339 local terms energy: -693.823276 where: bonds (distance) C4'-P energy: -124.230 bonds (distance) P-C4' energy: -137.504 flat angles C4'-P-C4' energy: -149.506 flat angles P-C4'-P energy: -94.746 tors. eta vs tors. theta energy: -187.838 Dist. restrs. and SS energy: -175.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -2024.078967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.078967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.236749 (E_RNA) where: Base-Base interactions energy: -1208.030 where: short stacking energy: -561.443 Base-Backbone interact. energy: -1.716 local terms energy: -641.491014 where: bonds (distance) C4'-P energy: -116.784 bonds (distance) P-C4' energy: -131.643 flat angles C4'-P-C4' energy: -147.253 flat angles P-C4'-P energy: -82.889 tors. eta vs tors. theta energy: -162.923 Dist. restrs. and SS energy: -172.842 (S_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: 277 Temperature: 1.100000 Total energy: -1876.796323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.796323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.671752 (E_RNA) where: Base-Base interactions energy: -1065.336 where: short stacking energy: -479.607 Base-Backbone interact. energy: -0.406 local terms energy: -630.930275 where: bonds (distance) C4'-P energy: -137.873 bonds (distance) P-C4' energy: -145.882 flat angles C4'-P-C4' energy: -141.587 flat angles P-C4'-P energy: -88.277 tors. eta vs tors. theta energy: -117.311 Dist. restrs. and SS energy: -180.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1656.149221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.149221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.197235 (E_RNA) where: Base-Base interactions energy: -900.785 where: short stacking energy: -434.012 Base-Backbone interact. energy: -0.358 local terms energy: -578.054205 where: bonds (distance) C4'-P energy: -132.708 bonds (distance) P-C4' energy: -134.022 flat angles C4'-P-C4' energy: -120.649 flat angles P-C4'-P energy: -105.344 tors. eta vs tors. theta energy: -85.332 Dist. restrs. and SS energy: -176.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1556.496441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.496441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.163218 (E_RNA) where: Base-Base interactions energy: -845.609 where: short stacking energy: -388.138 Base-Backbone interact. energy: -1.145 local terms energy: -532.408929 where: bonds (distance) C4'-P energy: -119.511 bonds (distance) P-C4' energy: -139.391 flat angles C4'-P-C4' energy: -131.608 flat angles P-C4'-P energy: -76.506 tors. eta vs tors. theta energy: -65.392 Dist. restrs. and SS energy: -177.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1413.204995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.204995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.269455 (E_RNA) where: Base-Base interactions energy: -763.674 where: short stacking energy: -340.219 Base-Backbone interact. energy: -1.319 local terms energy: -478.276787 where: bonds (distance) C4'-P energy: -119.544 bonds (distance) P-C4' energy: -116.228 flat angles C4'-P-C4' energy: -104.022 flat angles P-C4'-P energy: -61.341 tors. eta vs tors. theta energy: -77.142 Dist. restrs. and SS energy: -169.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1239.996424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.996424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.771115 (E_RNA) where: Base-Base interactions energy: -615.198 where: short stacking energy: -280.533 Base-Backbone interact. energy: 4.548 local terms energy: -439.120897 where: bonds (distance) C4'-P energy: -110.414 bonds (distance) P-C4' energy: -112.579 flat angles C4'-P-C4' energy: -129.638 flat angles P-C4'-P energy: -55.201 tors. eta vs tors. theta energy: -31.289 Dist. restrs. and SS energy: -190.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1115.602306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.602306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.706610 (E_RNA) where: Base-Base interactions energy: -538.023 where: short stacking energy: -251.171 Base-Backbone interact. energy: 0.893 local terms energy: -408.576750 where: bonds (distance) C4'-P energy: -111.552 bonds (distance) P-C4' energy: -127.753 flat angles C4'-P-C4' energy: -88.467 flat angles P-C4'-P energy: -57.459 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: -169.896 (S_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: 278 Temperature: 0.900000 Total energy: -2476.538560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.538560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.152162 (E_RNA) where: Base-Base interactions energy: -1515.268 where: short stacking energy: -712.598 Base-Backbone interact. energy: -0.309 local terms energy: -794.575452 where: bonds (distance) C4'-P energy: -148.093 bonds (distance) P-C4' energy: -144.604 flat angles C4'-P-C4' energy: -172.178 flat angles P-C4'-P energy: -107.399 tors. eta vs tors. theta energy: -222.302 Dist. restrs. and SS energy: -166.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -2380.290528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.290528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.428273 (E_RNA) where: Base-Base interactions energy: -1463.098 where: short stacking energy: -674.803 Base-Backbone interact. energy: -2.710 local terms energy: -739.620018 where: bonds (distance) C4'-P energy: -117.492 bonds (distance) P-C4' energy: -133.245 flat angles C4'-P-C4' energy: -159.063 flat angles P-C4'-P energy: -126.202 tors. eta vs tors. theta energy: -203.619 Dist. restrs. and SS energy: -174.862 (S_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: 278 Temperature: 1.000000 Total energy: -2219.163767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.163767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.301297 (E_RNA) where: Base-Base interactions energy: -1313.009 where: short stacking energy: -627.698 Base-Backbone interact. energy: -2.553 local terms energy: -731.739877 where: bonds (distance) C4'-P energy: -140.748 bonds (distance) P-C4' energy: -144.494 flat angles C4'-P-C4' energy: -146.463 flat angles P-C4'-P energy: -113.313 tors. eta vs tors. theta energy: -186.722 Dist. restrs. and SS energy: -171.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -2071.183307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.183307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.770896 (E_RNA) where: Base-Base interactions energy: -1214.649 where: short stacking energy: -581.742 Base-Backbone interact. energy: -3.832 local terms energy: -675.289898 where: bonds (distance) C4'-P energy: -124.600 bonds (distance) P-C4' energy: -119.185 flat angles C4'-P-C4' energy: -154.605 flat angles P-C4'-P energy: -109.097 tors. eta vs tors. theta energy: -167.804 Dist. restrs. and SS energy: -177.412 (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: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1846.752120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.752120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.446387 (E_RNA) where: Base-Base interactions energy: -1060.433 where: short stacking energy: -509.456 Base-Backbone interact. energy: -1.526 local terms energy: -606.487860 where: bonds (distance) C4'-P energy: -125.149 bonds (distance) P-C4' energy: -122.633 flat angles C4'-P-C4' energy: -148.181 flat angles P-C4'-P energy: -88.832 tors. eta vs tors. theta energy: -121.693 Dist. restrs. and SS energy: -178.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1605.491590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.491590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.358490 (E_RNA) where: Base-Base interactions energy: -898.279 where: short stacking energy: -430.412 Base-Backbone interact. energy: 0.806 local terms energy: -530.885540 where: bonds (distance) C4'-P energy: -114.905 bonds (distance) P-C4' energy: -121.833 flat angles C4'-P-C4' energy: -113.336 flat angles P-C4'-P energy: -92.652 tors. eta vs tors. theta energy: -88.159 Dist. restrs. and SS energy: -177.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1577.736332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.736332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.905505 (E_RNA) where: Base-Base interactions energy: -861.127 where: short stacking energy: -397.576 Base-Backbone interact. energy: 2.654 local terms energy: -543.431760 where: bonds (distance) C4'-P energy: -121.324 bonds (distance) P-C4' energy: -114.646 flat angles C4'-P-C4' energy: -138.305 flat angles P-C4'-P energy: -83.479 tors. eta vs tors. theta energy: -85.678 Dist. restrs. and SS energy: -175.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1382.393227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.393227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.120316 (E_RNA) where: Base-Base interactions energy: -741.485 where: short stacking energy: -331.558 Base-Backbone interact. energy: 3.838 local terms energy: -467.473143 where: bonds (distance) C4'-P energy: -110.966 bonds (distance) P-C4' energy: -124.428 flat angles C4'-P-C4' energy: -117.822 flat angles P-C4'-P energy: -64.075 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: -177.273 (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: 278 Temperature: 1.300000 Total energy: -1229.685974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.685974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.732442 (E_RNA) where: Base-Base interactions energy: -609.541 where: short stacking energy: -273.706 Base-Backbone interact. energy: 3.932 local terms energy: -440.123189 where: bonds (distance) C4'-P energy: -98.026 bonds (distance) P-C4' energy: -135.465 flat angles C4'-P-C4' energy: -118.105 flat angles P-C4'-P energy: -63.160 tors. eta vs tors. theta energy: -25.367 Dist. restrs. and SS energy: -183.954 (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: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1125.510200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.510200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.179025 (E_RNA) where: Base-Base interactions energy: -557.860 where: short stacking energy: -248.018 Base-Backbone interact. energy: -1.598 local terms energy: -390.721574 where: bonds (distance) C4'-P energy: -104.848 bonds (distance) P-C4' energy: -108.771 flat angles C4'-P-C4' energy: -99.326 flat angles P-C4'-P energy: -66.760 tors. eta vs tors. theta energy: -11.017 Dist. restrs. and SS energy: -175.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -2517.070475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.070475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.111706 (E_RNA) where: Base-Base interactions energy: -1533.951 where: short stacking energy: -726.367 Base-Backbone interact. energy: 0.567 local terms energy: -807.727549 where: bonds (distance) C4'-P energy: -140.678 bonds (distance) P-C4' energy: -144.428 flat angles C4'-P-C4' energy: -169.794 flat angles P-C4'-P energy: -117.477 tors. eta vs tors. theta energy: -235.351 Dist. restrs. and SS energy: -175.959 (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: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -2339.231926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.231926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.386573 (E_RNA) where: Base-Base interactions energy: -1410.167 where: short stacking energy: -660.980 Base-Backbone interact. energy: 0.607 local terms energy: -752.826410 where: bonds (distance) C4'-P energy: -143.701 bonds (distance) P-C4' energy: -128.303 flat angles C4'-P-C4' energy: -170.644 flat angles P-C4'-P energy: -111.287 tors. eta vs tors. theta energy: -198.892 Dist. restrs. and SS energy: -176.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -2220.875293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.875293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.381083 (E_RNA) where: Base-Base interactions energy: -1347.153 where: short stacking energy: -642.024 Base-Backbone interact. energy: -2.003 local terms energy: -694.224568 where: bonds (distance) C4'-P energy: -130.106 bonds (distance) P-C4' energy: -140.664 flat angles C4'-P-C4' energy: -140.023 flat angles P-C4'-P energy: -104.148 tors. eta vs tors. theta energy: -179.284 Dist. restrs. and SS energy: -177.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -2036.070865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.070865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.198256 (E_RNA) where: Base-Base interactions energy: -1226.470 where: short stacking energy: -583.592 Base-Backbone interact. energy: -0.312 local terms energy: -639.416804 where: bonds (distance) C4'-P energy: -126.612 bonds (distance) P-C4' energy: -128.353 flat angles C4'-P-C4' energy: -138.841 flat angles P-C4'-P energy: -90.799 tors. eta vs tors. theta energy: -154.812 Dist. restrs. and SS energy: -169.873 (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: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1888.587678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.587678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.916661 (E_RNA) where: Base-Base interactions energy: -1077.614 where: short stacking energy: -515.398 Base-Backbone interact. energy: -2.691 local terms energy: -629.611740 where: bonds (distance) C4'-P energy: -128.855 bonds (distance) P-C4' energy: -119.216 flat angles C4'-P-C4' energy: -145.795 flat angles P-C4'-P energy: -92.143 tors. eta vs tors. theta energy: -143.602 Dist. restrs. and SS energy: -178.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1697.887078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.887078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.631661 (E_RNA) where: Base-Base interactions energy: -934.683 where: short stacking energy: -420.713 Base-Backbone interact. energy: -0.970 local terms energy: -578.979529 where: bonds (distance) C4'-P energy: -126.887 bonds (distance) P-C4' energy: -137.538 flat angles C4'-P-C4' energy: -131.821 flat angles P-C4'-P energy: -88.637 tors. eta vs tors. theta energy: -94.097 Dist. restrs. and SS energy: -183.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1588.112448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.112448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.495832 (E_RNA) where: Base-Base interactions energy: -858.846 where: short stacking energy: -397.777 Base-Backbone interact. energy: 1.332 local terms energy: -550.981436 where: bonds (distance) C4'-P energy: -127.138 bonds (distance) P-C4' energy: -110.409 flat angles C4'-P-C4' energy: -143.149 flat angles P-C4'-P energy: -74.560 tors. eta vs tors. theta energy: -95.725 Dist. restrs. and SS energy: -179.617 (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: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1424.916603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.916603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.982481 (E_RNA) where: Base-Base interactions energy: -770.011 where: short stacking energy: -341.797 Base-Backbone interact. energy: -0.297 local terms energy: -476.674762 where: bonds (distance) C4'-P energy: -131.082 bonds (distance) P-C4' energy: -136.194 flat angles C4'-P-C4' energy: -78.534 flat angles P-C4'-P energy: -74.477 tors. eta vs tors. theta energy: -56.388 Dist. restrs. and SS energy: -177.934 (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: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1289.602027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.602027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.579939 (E_RNA) where: Base-Base interactions energy: -665.663 where: short stacking energy: -321.842 Base-Backbone interact. energy: 1.433 local terms energy: -449.349950 where: bonds (distance) C4'-P energy: -111.786 bonds (distance) P-C4' energy: -109.090 flat angles C4'-P-C4' energy: -126.451 flat angles P-C4'-P energy: -59.167 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: -176.022 (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: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1148.898439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.898439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.665064 (E_RNA) where: Base-Base interactions energy: -552.698 where: short stacking energy: -249.024 Base-Backbone interact. energy: 3.004 local terms energy: -424.971227 where: bonds (distance) C4'-P energy: -112.376 bonds (distance) P-C4' energy: -105.696 flat angles C4'-P-C4' energy: -111.543 flat angles P-C4'-P energy: -67.412 tors. eta vs tors. theta energy: -27.944 Dist. restrs. and SS energy: -174.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -2501.156375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.156375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.974695 (E_RNA) where: Base-Base interactions energy: -1515.705 where: short stacking energy: -720.220 Base-Backbone interact. energy: -5.333 local terms energy: -802.936513 where: bonds (distance) C4'-P energy: -141.649 bonds (distance) P-C4' energy: -156.808 flat angles C4'-P-C4' energy: -170.967 flat angles P-C4'-P energy: -106.641 tors. eta vs tors. theta energy: -226.872 Dist. restrs. and SS energy: -177.182 (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: 280 Temperature: 0.950000 Total energy: -2374.125054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.125054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.106794 (E_RNA) where: Base-Base interactions energy: -1431.669 where: short stacking energy: -677.765 Base-Backbone interact. energy: -0.215 local terms energy: -762.222941 where: bonds (distance) C4'-P energy: -151.079 bonds (distance) P-C4' energy: -137.215 flat angles C4'-P-C4' energy: -150.821 flat angles P-C4'-P energy: -112.517 tors. eta vs tors. theta energy: -210.590 Dist. restrs. and SS energy: -180.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -2260.334210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.334210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.390673 (E_RNA) where: Base-Base interactions energy: -1367.140 where: short stacking energy: -668.313 Base-Backbone interact. energy: -0.511 local terms energy: -716.739728 where: bonds (distance) C4'-P energy: -132.579 bonds (distance) P-C4' energy: -137.337 flat angles C4'-P-C4' energy: -152.516 flat angles P-C4'-P energy: -112.269 tors. eta vs tors. theta energy: -182.038 Dist. restrs. and SS energy: -175.944 (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: 280 Temperature: 1.050000 Total energy: -2051.137184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.137184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.977072 (E_RNA) where: Base-Base interactions energy: -1196.216 where: short stacking energy: -584.964 Base-Backbone interact. energy: 0.510 local terms energy: -682.270993 where: bonds (distance) C4'-P energy: -130.284 bonds (distance) P-C4' energy: -121.899 flat angles C4'-P-C4' energy: -161.221 flat angles P-C4'-P energy: -114.616 tors. eta vs tors. theta energy: -154.250 Dist. restrs. and SS energy: -173.160 (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: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1820.870562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.870562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.645925 (E_RNA) where: Base-Base interactions energy: -1033.312 where: short stacking energy: -485.572 Base-Backbone interact. energy: 0.925 local terms energy: -609.258707 where: bonds (distance) C4'-P energy: -143.160 bonds (distance) P-C4' energy: -136.160 flat angles C4'-P-C4' energy: -139.735 flat angles P-C4'-P energy: -76.773 tors. eta vs tors. theta energy: -113.430 Dist. restrs. and SS energy: -179.225 (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: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1618.687240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.687240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.585772 (E_RNA) where: Base-Base interactions energy: -865.567 where: short stacking energy: -415.978 Base-Backbone interact. energy: -2.821 local terms energy: -570.197765 where: bonds (distance) C4'-P energy: -122.561 bonds (distance) P-C4' energy: -123.827 flat angles C4'-P-C4' energy: -136.923 flat angles P-C4'-P energy: -86.272 tors. eta vs tors. theta energy: -100.615 Dist. restrs. and SS energy: -180.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1532.945422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.945422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.220901 (E_RNA) where: Base-Base interactions energy: -824.746 where: short stacking energy: -383.508 Base-Backbone interact. energy: 0.541 local terms energy: -524.015937 where: bonds (distance) C4'-P energy: -118.982 bonds (distance) P-C4' energy: -108.765 flat angles C4'-P-C4' energy: -135.106 flat angles P-C4'-P energy: -79.342 tors. eta vs tors. theta energy: -81.820 Dist. restrs. and SS energy: -184.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1407.995285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.995285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.062195 (E_RNA) where: Base-Base interactions energy: -766.969 where: short stacking energy: -335.893 Base-Backbone interact. energy: -0.249 local terms energy: -451.844656 where: bonds (distance) C4'-P energy: -128.047 bonds (distance) P-C4' energy: -90.285 flat angles C4'-P-C4' energy: -102.008 flat angles P-C4'-P energy: -71.547 tors. eta vs tors. theta energy: -59.958 Dist. restrs. and SS energy: -188.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1293.494196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.494196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.291213 (E_RNA) where: Base-Base interactions energy: -664.935 where: short stacking energy: -322.003 Base-Backbone interact. energy: -0.119 local terms energy: -461.237669 where: bonds (distance) C4'-P energy: -90.715 bonds (distance) P-C4' energy: -116.360 flat angles C4'-P-C4' energy: -112.499 flat angles P-C4'-P energy: -80.975 tors. eta vs tors. theta energy: -60.689 Dist. restrs. and SS energy: -167.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1144.330189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.330189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.018270 (E_RNA) where: Base-Base interactions energy: -530.300 where: short stacking energy: -247.203 Base-Backbone interact. energy: -3.710 local terms energy: -430.008568 where: bonds (distance) C4'-P energy: -116.903 bonds (distance) P-C4' energy: -124.772 flat angles C4'-P-C4' energy: -109.377 flat angles P-C4'-P energy: -56.695 tors. eta vs tors. theta energy: -22.262 Dist. restrs. and SS energy: -180.312 (S_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: 281 Temperature: 0.900000 Total energy: -2484.414990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.414990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.312357 (E_RNA) where: Base-Base interactions energy: -1503.910 where: short stacking energy: -704.080 Base-Backbone interact. energy: -1.404 local terms energy: -799.998948 where: bonds (distance) C4'-P energy: -152.078 bonds (distance) P-C4' energy: -154.061 flat angles C4'-P-C4' energy: -172.046 flat angles P-C4'-P energy: -95.753 tors. eta vs tors. theta energy: -226.060 Dist. restrs. and SS energy: -179.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -2336.902729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.902729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.363010 (E_RNA) where: Base-Base interactions energy: -1434.604 where: short stacking energy: -667.443 Base-Backbone interact. energy: -2.703 local terms energy: -730.055839 where: bonds (distance) C4'-P energy: -140.215 bonds (distance) P-C4' energy: -125.571 flat angles C4'-P-C4' energy: -153.529 flat angles P-C4'-P energy: -108.961 tors. eta vs tors. theta energy: -201.780 Dist. restrs. and SS energy: -169.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -2231.589642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.589642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.953857 (E_RNA) where: Base-Base interactions energy: -1313.040 where: short stacking energy: -627.506 Base-Backbone interact. energy: -3.814 local terms energy: -738.099259 where: bonds (distance) C4'-P energy: -143.102 bonds (distance) P-C4' energy: -155.378 flat angles C4'-P-C4' energy: -150.938 flat angles P-C4'-P energy: -94.783 tors. eta vs tors. theta energy: -193.898 Dist. restrs. and SS energy: -176.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -2022.779414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.779414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.550487 (E_RNA) where: Base-Base interactions energy: -1190.439 where: short stacking energy: -540.519 Base-Backbone interact. energy: 2.818 local terms energy: -660.929761 where: bonds (distance) C4'-P energy: -122.763 bonds (distance) P-C4' energy: -144.542 flat angles C4'-P-C4' energy: -131.038 flat angles P-C4'-P energy: -107.322 tors. eta vs tors. theta energy: -155.265 Dist. restrs. and SS energy: -174.229 (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: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1814.741687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.741687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.909234 (E_RNA) where: Base-Base interactions energy: -1028.862 where: short stacking energy: -455.958 Base-Backbone interact. energy: 0.027 local terms energy: -608.074050 where: bonds (distance) C4'-P energy: -126.934 bonds (distance) P-C4' energy: -119.024 flat angles C4'-P-C4' energy: -146.918 flat angles P-C4'-P energy: -98.920 tors. eta vs tors. theta energy: -116.278 Dist. restrs. and SS energy: -177.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1631.487216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.487216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.820983 (E_RNA) where: Base-Base interactions energy: -906.669 where: short stacking energy: -444.054 Base-Backbone interact. energy: -0.819 local terms energy: -540.333477 where: bonds (distance) C4'-P energy: -107.704 bonds (distance) P-C4' energy: -118.921 flat angles C4'-P-C4' energy: -122.312 flat angles P-C4'-P energy: -83.280 tors. eta vs tors. theta energy: -108.118 Dist. restrs. and SS energy: -183.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1594.592477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.592477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.552004 (E_RNA) where: Base-Base interactions energy: -881.689 where: short stacking energy: -416.579 Base-Backbone interact. energy: 6.042 local terms energy: -542.904983 where: bonds (distance) C4'-P energy: -127.039 bonds (distance) P-C4' energy: -125.982 flat angles C4'-P-C4' energy: -128.872 flat angles P-C4'-P energy: -74.324 tors. eta vs tors. theta energy: -86.689 Dist. restrs. and SS energy: -176.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1493.322109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.322109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.321252 (E_RNA) where: Base-Base interactions energy: -805.413 where: short stacking energy: -373.222 Base-Backbone interact. energy: -1.953 local terms energy: -500.955370 where: bonds (distance) C4'-P energy: -118.987 bonds (distance) P-C4' energy: -112.479 flat angles C4'-P-C4' energy: -125.411 flat angles P-C4'-P energy: -75.840 tors. eta vs tors. theta energy: -68.238 Dist. restrs. and SS energy: -185.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1247.770848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.770848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.485473 (E_RNA) where: Base-Base interactions energy: -645.808 where: short stacking energy: -294.346 Base-Backbone interact. energy: -2.377 local terms energy: -416.301030 where: bonds (distance) C4'-P energy: -102.543 bonds (distance) P-C4' energy: -121.629 flat angles C4'-P-C4' energy: -110.715 flat angles P-C4'-P energy: -68.488 tors. eta vs tors. theta energy: -12.926 Dist. restrs. and SS energy: -183.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1145.526209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.526209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.173266 (E_RNA) where: Base-Base interactions energy: -614.520 where: short stacking energy: -270.229 Base-Backbone interact. energy: -0.266 local terms energy: -358.387214 where: bonds (distance) C4'-P energy: -115.265 bonds (distance) P-C4' energy: -98.336 flat angles C4'-P-C4' energy: -104.104 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -11.608 Dist. restrs. and SS energy: -172.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -2497.064376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.064376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.988885 (E_RNA) where: Base-Base interactions energy: -1539.917 where: short stacking energy: -719.647 Base-Backbone interact. energy: -1.196 local terms energy: -783.876191 where: bonds (distance) C4'-P energy: -141.078 bonds (distance) P-C4' energy: -144.172 flat angles C4'-P-C4' energy: -162.129 flat angles P-C4'-P energy: -114.564 tors. eta vs tors. theta energy: -221.935 Dist. restrs. and SS energy: -172.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -2314.532837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.532837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.980596 (E_RNA) where: Base-Base interactions energy: -1411.057 where: short stacking energy: -679.965 Base-Backbone interact. energy: -2.096 local terms energy: -735.826956 where: bonds (distance) C4'-P energy: -132.973 bonds (distance) P-C4' energy: -136.514 flat angles C4'-P-C4' energy: -162.284 flat angles P-C4'-P energy: -107.406 tors. eta vs tors. theta energy: -196.652 Dist. restrs. and SS energy: -165.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -2220.912704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.912704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.561433 (E_RNA) where: Base-Base interactions energy: -1319.906 where: short stacking energy: -601.831 Base-Backbone interact. energy: -5.842 local terms energy: -717.813591 where: bonds (distance) C4'-P energy: -131.521 bonds (distance) P-C4' energy: -145.043 flat angles C4'-P-C4' energy: -154.333 flat angles P-C4'-P energy: -106.271 tors. eta vs tors. theta energy: -180.646 Dist. restrs. and SS energy: -177.351 (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: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -2068.068121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.068121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.606655 (E_RNA) where: Base-Base interactions energy: -1208.789 where: short stacking energy: -565.561 Base-Backbone interact. energy: 1.785 local terms energy: -690.602642 where: bonds (distance) C4'-P energy: -128.687 bonds (distance) P-C4' energy: -140.364 flat angles C4'-P-C4' energy: -139.519 flat angles P-C4'-P energy: -100.816 tors. eta vs tors. theta energy: -181.216 Dist. restrs. and SS energy: -170.461 (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: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1866.354584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.354584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.714506 (E_RNA) where: Base-Base interactions energy: -1087.877 where: short stacking energy: -507.631 Base-Backbone interact. energy: -0.233 local terms energy: -597.604695 where: bonds (distance) C4'-P energy: -124.399 bonds (distance) P-C4' energy: -134.040 flat angles C4'-P-C4' energy: -126.482 flat angles P-C4'-P energy: -101.196 tors. eta vs tors. theta energy: -111.488 Dist. restrs. and SS energy: -180.640 (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: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1652.234413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.234413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.200363 (E_RNA) where: Base-Base interactions energy: -929.674 where: short stacking energy: -431.347 Base-Backbone interact. energy: 7.500 local terms energy: -549.026156 where: bonds (distance) C4'-P energy: -124.532 bonds (distance) P-C4' energy: -127.243 flat angles C4'-P-C4' energy: -124.024 flat angles P-C4'-P energy: -75.700 tors. eta vs tors. theta energy: -97.526 Dist. restrs. and SS energy: -181.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1621.237441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.237441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.045234 (E_RNA) where: Base-Base interactions energy: -887.418 where: short stacking energy: -408.743 Base-Backbone interact. energy: -0.636 local terms energy: -546.990556 where: bonds (distance) C4'-P energy: -115.096 bonds (distance) P-C4' energy: -111.222 flat angles C4'-P-C4' energy: -142.615 flat angles P-C4'-P energy: -82.778 tors. eta vs tors. theta energy: -95.279 Dist. restrs. and SS energy: -186.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1441.869953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.869953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.265413 (E_RNA) where: Base-Base interactions energy: -748.088 where: short stacking energy: -358.650 Base-Backbone interact. energy: 0.706 local terms energy: -524.883203 where: bonds (distance) C4'-P energy: -136.343 bonds (distance) P-C4' energy: -114.734 flat angles C4'-P-C4' energy: -114.528 flat angles P-C4'-P energy: -90.625 tors. eta vs tors. theta energy: -68.653 Dist. restrs. and SS energy: -169.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1227.353476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.353476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.289276 (E_RNA) where: Base-Base interactions energy: -603.979 where: short stacking energy: -256.028 Base-Backbone interact. energy: 3.633 local terms energy: -447.943576 where: bonds (distance) C4'-P energy: -112.168 bonds (distance) P-C4' energy: -136.029 flat angles C4'-P-C4' energy: -122.653 flat angles P-C4'-P energy: -57.337 tors. eta vs tors. theta energy: -19.756 Dist. restrs. and SS energy: -179.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1171.459108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.459108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.424580 (E_RNA) where: Base-Base interactions energy: -596.207 where: short stacking energy: -270.691 Base-Backbone interact. energy: 3.099 local terms energy: -407.316040 where: bonds (distance) C4'-P energy: -87.586 bonds (distance) P-C4' energy: -124.904 flat angles C4'-P-C4' energy: -109.736 flat angles P-C4'-P energy: -67.270 tors. eta vs tors. theta energy: -17.820 Dist. restrs. and SS energy: -171.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -2485.432107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.432107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.770408 (E_RNA) where: Base-Base interactions energy: -1527.618 where: short stacking energy: -723.681 Base-Backbone interact. energy: -0.830 local terms energy: -788.322008 where: bonds (distance) C4'-P energy: -131.249 bonds (distance) P-C4' energy: -143.643 flat angles C4'-P-C4' energy: -162.181 flat angles P-C4'-P energy: -112.205 tors. eta vs tors. theta energy: -239.044 Dist. restrs. and SS energy: -168.662 (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: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -2307.011183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.011183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.237094 (E_RNA) where: Base-Base interactions energy: -1387.589 where: short stacking energy: -662.284 Base-Backbone interact. energy: -2.326 local terms energy: -746.322482 where: bonds (distance) C4'-P energy: -140.145 bonds (distance) P-C4' energy: -151.238 flat angles C4'-P-C4' energy: -149.875 flat angles P-C4'-P energy: -104.195 tors. eta vs tors. theta energy: -200.869 Dist. restrs. and SS energy: -170.774 (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: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -2220.724412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.724412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.578289 (E_RNA) where: Base-Base interactions energy: -1338.696 where: short stacking energy: -620.893 Base-Backbone interact. energy: -2.876 local terms energy: -705.006156 where: bonds (distance) C4'-P energy: -128.886 bonds (distance) P-C4' energy: -134.992 flat angles C4'-P-C4' energy: -153.745 flat angles P-C4'-P energy: -98.281 tors. eta vs tors. theta energy: -189.101 Dist. restrs. and SS energy: -174.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -2071.578827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.578827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.663142 (E_RNA) where: Base-Base interactions energy: -1221.923 where: short stacking energy: -603.804 Base-Backbone interact. energy: -2.807 local terms energy: -671.933566 where: bonds (distance) C4'-P energy: -128.324 bonds (distance) P-C4' energy: -126.857 flat angles C4'-P-C4' energy: -145.868 flat angles P-C4'-P energy: -98.626 tors. eta vs tors. theta energy: -172.259 Dist. restrs. and SS energy: -174.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1863.743244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.743244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.272362 (E_RNA) where: Base-Base interactions energy: -1061.213 where: short stacking energy: -479.633 Base-Backbone interact. energy: -1.570 local terms energy: -617.489592 where: bonds (distance) C4'-P energy: -130.967 bonds (distance) P-C4' energy: -142.470 flat angles C4'-P-C4' energy: -141.556 flat angles P-C4'-P energy: -82.768 tors. eta vs tors. theta energy: -119.727 Dist. restrs. and SS energy: -183.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1699.075456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.075456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.512010 (E_RNA) where: Base-Base interactions energy: -923.592 where: short stacking energy: -450.514 Base-Backbone interact. energy: -3.446 local terms energy: -598.473492 where: bonds (distance) C4'-P energy: -124.090 bonds (distance) P-C4' energy: -149.880 flat angles C4'-P-C4' energy: -119.617 flat angles P-C4'-P energy: -94.606 tors. eta vs tors. theta energy: -110.281 Dist. restrs. and SS energy: -173.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1528.228653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.228653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.262940 (E_RNA) where: Base-Base interactions energy: -804.902 where: short stacking energy: -358.945 Base-Backbone interact. energy: 2.472 local terms energy: -561.833022 where: bonds (distance) C4'-P energy: -140.122 bonds (distance) P-C4' energy: -126.172 flat angles C4'-P-C4' energy: -135.931 flat angles P-C4'-P energy: -92.656 tors. eta vs tors. theta energy: -66.953 Dist. restrs. and SS energy: -163.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1465.209528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.209528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.691970 (E_RNA) where: Base-Base interactions energy: -774.279 where: short stacking energy: -364.355 Base-Backbone interact. energy: -0.389 local terms energy: -520.023770 where: bonds (distance) C4'-P energy: -110.162 bonds (distance) P-C4' energy: -123.844 flat angles C4'-P-C4' energy: -114.437 flat angles P-C4'-P energy: -95.555 tors. eta vs tors. theta energy: -76.026 Dist. restrs. and SS energy: -170.518 (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: 283 Temperature: 1.300000 Total energy: -1235.613300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.613300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.417448 (E_RNA) where: Base-Base interactions energy: -580.687 where: short stacking energy: -293.035 Base-Backbone interact. energy: 2.175 local terms energy: -472.904728 where: bonds (distance) C4'-P energy: -122.487 bonds (distance) P-C4' energy: -135.900 flat angles C4'-P-C4' energy: -99.939 flat angles P-C4'-P energy: -84.030 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: -184.196 (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: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1192.427147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.427147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.658272 (E_RNA) where: Base-Base interactions energy: -584.352 where: short stacking energy: -267.030 Base-Backbone interact. energy: -2.878 local terms energy: -417.428239 where: bonds (distance) C4'-P energy: -105.626 bonds (distance) P-C4' energy: -96.421 flat angles C4'-P-C4' energy: -119.083 flat angles P-C4'-P energy: -63.089 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: -187.769 (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: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -2522.799737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.799737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.533117 (E_RNA) where: Base-Base interactions energy: -1534.726 where: short stacking energy: -729.570 Base-Backbone interact. energy: -1.394 local terms energy: -811.413530 where: bonds (distance) C4'-P energy: -152.401 bonds (distance) P-C4' energy: -150.053 flat angles C4'-P-C4' energy: -161.521 flat angles P-C4'-P energy: -115.881 tors. eta vs tors. theta energy: -231.557 Dist. restrs. and SS energy: -175.267 (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: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -2357.199598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.199598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.025394 (E_RNA) where: Base-Base interactions energy: -1415.467 where: short stacking energy: -679.901 Base-Backbone interact. energy: -3.042 local terms energy: -759.515957 where: bonds (distance) C4'-P energy: -138.088 bonds (distance) P-C4' energy: -139.691 flat angles C4'-P-C4' energy: -163.462 flat angles P-C4'-P energy: -107.023 tors. eta vs tors. theta energy: -211.252 Dist. restrs. and SS energy: -179.174 (S_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: 284 Temperature: 1.000000 Total energy: -2197.171050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.171050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.617969 (E_RNA) where: Base-Base interactions energy: -1335.398 where: short stacking energy: -580.444 Base-Backbone interact. energy: 1.120 local terms energy: -689.340100 where: bonds (distance) C4'-P energy: -135.364 bonds (distance) P-C4' energy: -135.410 flat angles C4'-P-C4' energy: -140.064 flat angles P-C4'-P energy: -111.227 tors. eta vs tors. theta energy: -167.275 Dist. restrs. and SS energy: -173.553 (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: 284 Temperature: 1.050000 Total energy: -2021.656523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.656523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.073031 (E_RNA) where: Base-Base interactions energy: -1188.908 where: short stacking energy: -546.914 Base-Backbone interact. energy: -3.647 local terms energy: -653.517945 where: bonds (distance) C4'-P energy: -121.418 bonds (distance) P-C4' energy: -133.493 flat angles C4'-P-C4' energy: -147.665 flat angles P-C4'-P energy: -95.425 tors. eta vs tors. theta energy: -155.517 Dist. restrs. and SS energy: -175.583 (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: 284 Temperature: 1.100000 Total energy: -1956.993993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.993993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.848943 (E_RNA) where: Base-Base interactions energy: -1158.142 where: short stacking energy: -538.845 Base-Backbone interact. energy: -0.415 local terms energy: -618.292690 where: bonds (distance) C4'-P energy: -118.020 bonds (distance) P-C4' energy: -140.930 flat angles C4'-P-C4' energy: -128.511 flat angles P-C4'-P energy: -99.138 tors. eta vs tors. theta energy: -131.694 Dist. restrs. and SS energy: -180.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1667.043629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.043629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.733818 (E_RNA) where: Base-Base interactions energy: -922.531 where: short stacking energy: -425.540 Base-Backbone interact. energy: 0.298 local terms energy: -564.500365 where: bonds (distance) C4'-P energy: -119.006 bonds (distance) P-C4' energy: -122.424 flat angles C4'-P-C4' energy: -134.129 flat angles P-C4'-P energy: -90.641 tors. eta vs tors. theta energy: -98.300 Dist. restrs. and SS energy: -180.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1550.103853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.103853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.035752 (E_RNA) where: Base-Base interactions energy: -857.816 where: short stacking energy: -418.940 Base-Backbone interact. energy: 11.346 local terms energy: -524.566403 where: bonds (distance) C4'-P energy: -109.040 bonds (distance) P-C4' energy: -122.951 flat angles C4'-P-C4' energy: -117.704 flat angles P-C4'-P energy: -80.379 tors. eta vs tors. theta energy: -94.493 Dist. restrs. and SS energy: -179.068 (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: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1414.913914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.913914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.096830 (E_RNA) where: Base-Base interactions energy: -751.409 where: short stacking energy: -330.131 Base-Backbone interact. energy: -0.659 local terms energy: -483.028763 where: bonds (distance) C4'-P energy: -116.170 bonds (distance) P-C4' energy: -129.403 flat angles C4'-P-C4' energy: -115.524 flat angles P-C4'-P energy: -72.096 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: -179.817 (S_DIST_RNA) chem. 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: -1294.495974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.495974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.572005 (E_RNA) where: Base-Base interactions energy: -643.992 where: short stacking energy: -305.599 Base-Backbone interact. energy: 2.294 local terms energy: -460.873329 where: bonds (distance) C4'-P energy: -122.764 bonds (distance) P-C4' energy: -105.999 flat angles C4'-P-C4' energy: -107.457 flat angles P-C4'-P energy: -59.977 tors. eta vs tors. theta energy: -64.676 Dist. restrs. and SS energy: -191.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1187.814624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.814624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.864438 (E_RNA) where: Base-Base interactions energy: -594.705 where: short stacking energy: -234.763 Base-Backbone interact. energy: 6.214 local terms energy: -413.373444 where: bonds (distance) C4'-P energy: -105.816 bonds (distance) P-C4' energy: -121.259 flat angles C4'-P-C4' energy: -112.992 flat angles P-C4'-P energy: -56.077 tors. eta vs tors. theta energy: -17.229 Dist. restrs. and SS energy: -185.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -2526.564947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.564947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.064876 (E_RNA) where: Base-Base interactions energy: -1525.514 where: short stacking energy: -749.244 Base-Backbone interact. energy: -1.241 local terms energy: -829.309426 where: bonds (distance) C4'-P energy: -150.689 bonds (distance) P-C4' energy: -147.262 flat angles C4'-P-C4' energy: -170.440 flat angles P-C4'-P energy: -123.002 tors. eta vs tors. theta energy: -237.917 Dist. restrs. and SS energy: -170.500 (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: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -2347.196871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.196871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.972323 (E_RNA) where: Base-Base interactions energy: -1420.333 where: short stacking energy: -684.989 Base-Backbone interact. energy: 0.923 local terms energy: -754.562235 where: bonds (distance) C4'-P energy: -130.036 bonds (distance) P-C4' energy: -148.295 flat angles C4'-P-C4' energy: -167.968 flat angles P-C4'-P energy: -96.623 tors. eta vs tors. theta energy: -211.641 Dist. restrs. and SS energy: -173.225 (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: 285 Temperature: 1.000000 Total energy: -2216.758189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.758189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.386368 (E_RNA) where: Base-Base interactions energy: -1307.930 where: short stacking energy: -613.365 Base-Backbone interact. energy: -1.909 local terms energy: -732.547535 where: bonds (distance) C4'-P energy: -124.556 bonds (distance) P-C4' energy: -155.495 flat angles C4'-P-C4' energy: -175.208 flat angles P-C4'-P energy: -93.972 tors. eta vs tors. theta energy: -183.316 Dist. restrs. and SS energy: -174.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -2064.871761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.871761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.271865 (E_RNA) where: Base-Base interactions energy: -1219.640 where: short stacking energy: -594.605 Base-Backbone interact. energy: -0.376 local terms energy: -673.256044 where: bonds (distance) C4'-P energy: -129.479 bonds (distance) P-C4' energy: -125.608 flat angles C4'-P-C4' energy: -154.600 flat angles P-C4'-P energy: -99.321 tors. eta vs tors. theta energy: -164.249 Dist. restrs. and SS energy: -171.600 (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: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1956.592345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.592345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.327987 (E_RNA) where: Base-Base interactions energy: -1157.782 where: short stacking energy: -502.408 Base-Backbone interact. energy: -6.922 local terms energy: -616.623412 where: bonds (distance) C4'-P energy: -126.731 bonds (distance) P-C4' energy: -128.231 flat angles C4'-P-C4' energy: -138.930 flat angles P-C4'-P energy: -86.860 tors. eta vs tors. theta energy: -135.872 Dist. restrs. and SS energy: -175.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1570.973646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.973646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.340681 (E_RNA) where: Base-Base interactions energy: -840.162 where: short stacking energy: -386.191 Base-Backbone interact. energy: -0.624 local terms energy: -552.554253 where: bonds (distance) C4'-P energy: -132.678 bonds (distance) P-C4' energy: -125.660 flat angles C4'-P-C4' energy: -119.129 flat angles P-C4'-P energy: -77.780 tors. eta vs tors. theta energy: -97.307 Dist. restrs. and SS energy: -177.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1558.101036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.101036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.125112 (E_RNA) where: Base-Base interactions energy: -871.408 where: short stacking energy: -389.411 Base-Backbone interact. energy: 0.041 local terms energy: -508.757284 where: bonds (distance) C4'-P energy: -120.074 bonds (distance) P-C4' energy: -106.920 flat angles C4'-P-C4' energy: -116.546 flat angles P-C4'-P energy: -92.906 tors. eta vs tors. theta energy: -72.310 Dist. restrs. and SS energy: -177.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1413.021609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.021609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.635175 (E_RNA) where: Base-Base interactions energy: -729.607 where: short stacking energy: -316.170 Base-Backbone interact. energy: 1.092 local terms energy: -503.119830 where: bonds (distance) C4'-P energy: -110.877 bonds (distance) P-C4' energy: -132.540 flat angles C4'-P-C4' energy: -132.392 flat angles P-C4'-P energy: -84.342 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: -181.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1274.568410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.568410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.649218 (E_RNA) where: Base-Base interactions energy: -637.116 where: short stacking energy: -284.017 Base-Backbone interact. energy: 0.640 local terms energy: -454.173156 where: bonds (distance) C4'-P energy: -101.020 bonds (distance) P-C4' energy: -120.573 flat angles C4'-P-C4' energy: -113.286 flat angles P-C4'-P energy: -79.617 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: -183.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1208.088841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.088841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.441641 (E_RNA) where: Base-Base interactions energy: -602.667 where: short stacking energy: -272.458 Base-Backbone interact. energy: 0.218 local terms energy: -431.992469 where: bonds (distance) C4'-P energy: -116.139 bonds (distance) P-C4' energy: -141.107 flat angles C4'-P-C4' energy: -91.381 flat angles P-C4'-P energy: -56.227 tors. eta vs tors. theta energy: -27.139 Dist. restrs. and SS energy: -173.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -2484.840104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.840104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.130907 (E_RNA) where: Base-Base interactions energy: -1492.622 where: short stacking energy: -741.828 Base-Backbone interact. energy: -2.140 local terms energy: -812.369032 where: bonds (distance) C4'-P energy: -142.902 bonds (distance) P-C4' energy: -156.590 flat angles C4'-P-C4' energy: -170.045 flat angles P-C4'-P energy: -114.440 tors. eta vs tors. theta energy: -228.391 Dist. restrs. and SS energy: -177.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -2358.438613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.438613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.351579 (E_RNA) where: Base-Base interactions energy: -1395.658 where: short stacking energy: -691.568 Base-Backbone interact. energy: -4.159 local terms energy: -780.534038 where: bonds (distance) C4'-P energy: -143.580 bonds (distance) P-C4' energy: -150.643 flat angles C4'-P-C4' energy: -179.936 flat angles P-C4'-P energy: -101.701 tors. eta vs tors. theta energy: -204.675 Dist. restrs. and SS energy: -178.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -2175.000370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.000370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.543002 (E_RNA) where: Base-Base interactions energy: -1306.771 where: short stacking energy: -585.623 Base-Backbone interact. energy: -2.491 local terms energy: -688.280866 where: bonds (distance) C4'-P energy: -133.834 bonds (distance) P-C4' energy: -143.544 flat angles C4'-P-C4' energy: -147.340 flat angles P-C4'-P energy: -98.395 tors. eta vs tors. theta energy: -165.168 Dist. restrs. and SS energy: -177.457 (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: 286 Temperature: 1.050000 Total energy: -2140.139476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.139476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.624430 (E_RNA) where: Base-Base interactions energy: -1251.204 where: short stacking energy: -619.987 Base-Backbone interact. energy: -0.756 local terms energy: -717.664616 where: bonds (distance) C4'-P energy: -129.440 bonds (distance) P-C4' energy: -142.673 flat angles C4'-P-C4' energy: -165.201 flat angles P-C4'-P energy: -91.952 tors. eta vs tors. theta energy: -188.399 Dist. restrs. and SS energy: -170.515 (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: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -2009.007102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.007102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.134992 (E_RNA) where: Base-Base interactions energy: -1206.223 where: short stacking energy: -532.384 Base-Backbone interact. energy: -0.622 local terms energy: -627.289853 where: bonds (distance) C4'-P energy: -122.460 bonds (distance) P-C4' energy: -133.629 flat angles C4'-P-C4' energy: -138.370 flat angles P-C4'-P energy: -98.676 tors. eta vs tors. theta energy: -134.153 Dist. restrs. and SS energy: -174.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1607.522254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.522254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.248061 (E_RNA) where: Base-Base interactions energy: -892.746 where: short stacking energy: -380.434 Base-Backbone interact. energy: 4.697 local terms energy: -537.198723 where: bonds (distance) C4'-P energy: -124.823 bonds (distance) P-C4' energy: -115.593 flat angles C4'-P-C4' energy: -126.012 flat angles P-C4'-P energy: -82.647 tors. eta vs tors. theta energy: -88.124 Dist. restrs. and SS energy: -182.274 (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: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1483.659671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.659671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.721050 (E_RNA) where: Base-Base interactions energy: -744.282 where: short stacking energy: -340.863 Base-Backbone interact. energy: -3.683 local terms energy: -551.755525 where: bonds (distance) C4'-P energy: -123.873 bonds (distance) P-C4' energy: -138.829 flat angles C4'-P-C4' energy: -137.232 flat angles P-C4'-P energy: -78.487 tors. eta vs tors. theta energy: -73.334 Dist. restrs. and SS energy: -183.939 (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: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1473.832852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.832852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.795191 (E_RNA) where: Base-Base interactions energy: -759.763 where: short stacking energy: -358.789 Base-Backbone interact. energy: -0.464 local terms energy: -532.568516 where: bonds (distance) C4'-P energy: -127.276 bonds (distance) P-C4' energy: -124.552 flat angles C4'-P-C4' energy: -124.090 flat angles P-C4'-P energy: -87.235 tors. eta vs tors. theta energy: -69.416 Dist. restrs. and SS energy: -181.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1247.570951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.570951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.706532 (E_RNA) where: Base-Base interactions energy: -635.037 where: short stacking energy: -277.954 Base-Backbone interact. energy: -1.814 local terms energy: -445.855852 where: bonds (distance) C4'-P energy: -116.595 bonds (distance) P-C4' energy: -124.113 flat angles C4'-P-C4' energy: -109.953 flat angles P-C4'-P energy: -68.396 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: -164.864 (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: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1175.723832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.723832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.350054 (E_RNA) where: Base-Base interactions energy: -582.024 where: short stacking energy: -260.851 Base-Backbone interact. energy: -1.984 local terms energy: -419.341492 where: bonds (distance) C4'-P energy: -115.127 bonds (distance) P-C4' energy: -118.838 flat angles C4'-P-C4' energy: -104.864 flat angles P-C4'-P energy: -60.008 tors. eta vs tors. theta energy: -20.504 Dist. restrs. and SS energy: -172.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -2515.748068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.748068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.071687 (E_RNA) where: Base-Base interactions energy: -1524.749 where: short stacking energy: -730.898 Base-Backbone interact. energy: -2.926 local terms energy: -819.396535 where: bonds (distance) C4'-P energy: -133.766 bonds (distance) P-C4' energy: -158.606 flat angles C4'-P-C4' energy: -177.345 flat angles P-C4'-P energy: -115.820 tors. eta vs tors. theta energy: -233.859 Dist. restrs. and SS energy: -168.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -2375.532659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.532659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.679296 (E_RNA) where: Base-Base interactions energy: -1432.731 where: short stacking energy: -707.815 Base-Backbone interact. energy: -5.927 local terms energy: -759.021170 where: bonds (distance) C4'-P energy: -146.957 bonds (distance) P-C4' energy: -135.325 flat angles C4'-P-C4' energy: -153.008 flat angles P-C4'-P energy: -99.547 tors. eta vs tors. theta energy: -224.183 Dist. restrs. and SS energy: -177.853 (S_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: -2176.320585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.320585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.850904 (E_RNA) where: Base-Base interactions energy: -1315.205 where: short stacking energy: -598.955 Base-Backbone interact. energy: -2.333 local terms energy: -675.313457 where: bonds (distance) C4'-P energy: -123.284 bonds (distance) P-C4' energy: -128.725 flat angles C4'-P-C4' energy: -161.140 flat angles P-C4'-P energy: -102.811 tors. eta vs tors. theta energy: -159.354 Dist. restrs. and SS energy: -183.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -2147.223736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.223736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.216461 (E_RNA) where: Base-Base interactions energy: -1252.630 where: short stacking energy: -603.664 Base-Backbone interact. energy: -2.251 local terms energy: -721.335361 where: bonds (distance) C4'-P energy: -147.393 bonds (distance) P-C4' energy: -136.093 flat angles C4'-P-C4' energy: -150.463 flat angles P-C4'-P energy: -98.678 tors. eta vs tors. theta energy: -188.709 Dist. restrs. and SS energy: -171.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1952.464595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.464595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.501598 (E_RNA) where: Base-Base interactions energy: -1146.709 where: short stacking energy: -516.637 Base-Backbone interact. energy: -2.765 local terms energy: -621.027571 where: bonds (distance) C4'-P energy: -129.938 bonds (distance) P-C4' energy: -114.464 flat angles C4'-P-C4' energy: -137.658 flat angles P-C4'-P energy: -89.445 tors. eta vs tors. theta energy: -149.523 Dist. restrs. and SS energy: -181.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1631.753628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.753628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.873919 (E_RNA) where: Base-Base interactions energy: -889.358 where: short stacking energy: -418.460 Base-Backbone interact. energy: -1.837 local terms energy: -564.679085 where: bonds (distance) C4'-P energy: -120.134 bonds (distance) P-C4' energy: -136.474 flat angles C4'-P-C4' energy: -139.556 flat angles P-C4'-P energy: -76.945 tors. eta vs tors. theta energy: -91.569 Dist. restrs. and SS energy: -175.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1506.380980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.380980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.932765 (E_RNA) where: Base-Base interactions energy: -801.656 where: short stacking energy: -364.114 Base-Backbone interact. energy: 2.856 local terms energy: -520.132477 where: bonds (distance) C4'-P energy: -119.079 bonds (distance) P-C4' energy: -127.142 flat angles C4'-P-C4' energy: -130.596 flat angles P-C4'-P energy: -73.665 tors. eta vs tors. theta energy: -69.650 Dist. restrs. and SS energy: -187.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1499.579687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.579687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.207834 (E_RNA) where: Base-Base interactions energy: -814.932 where: short stacking energy: -398.593 Base-Backbone interact. energy: -2.320 local terms energy: -512.954914 where: bonds (distance) C4'-P energy: -125.454 bonds (distance) P-C4' energy: -127.509 flat angles C4'-P-C4' energy: -101.009 flat angles P-C4'-P energy: -74.329 tors. eta vs tors. theta energy: -84.654 Dist. restrs. and SS energy: -169.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1324.238716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.238716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.541625 (E_RNA) where: Base-Base interactions energy: -681.118 where: short stacking energy: -330.627 Base-Backbone interact. energy: -1.344 local terms energy: -471.079515 where: bonds (distance) C4'-P energy: -104.787 bonds (distance) P-C4' energy: -118.696 flat angles C4'-P-C4' energy: -112.787 flat angles P-C4'-P energy: -85.382 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: -170.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1185.669190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.669190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.691366 (E_RNA) where: Base-Base interactions energy: -609.157 where: short stacking energy: -256.240 Base-Backbone interact. energy: -1.423 local terms energy: -400.110635 where: bonds (distance) C4'-P energy: -87.390 bonds (distance) P-C4' energy: -127.305 flat angles C4'-P-C4' energy: -106.184 flat angles P-C4'-P energy: -55.456 tors. eta vs tors. theta energy: -23.776 Dist. restrs. and SS energy: -174.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -2518.487929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.487929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.659226 (E_RNA) where: Base-Base interactions energy: -1525.500 where: short stacking energy: -745.994 Base-Backbone interact. energy: 1.510 local terms energy: -818.669389 where: bonds (distance) C4'-P energy: -149.611 bonds (distance) P-C4' energy: -152.537 flat angles C4'-P-C4' energy: -169.212 flat angles P-C4'-P energy: -109.835 tors. eta vs tors. theta energy: -237.474 Dist. restrs. and SS energy: -175.829 (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: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -2387.973517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.973517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.845902 (E_RNA) where: Base-Base interactions energy: -1437.486 where: short stacking energy: -713.749 Base-Backbone interact. energy: -3.125 local terms energy: -768.235345 where: bonds (distance) C4'-P energy: -122.707 bonds (distance) P-C4' energy: -131.307 flat angles C4'-P-C4' energy: -172.636 flat angles P-C4'-P energy: -106.075 tors. eta vs tors. theta energy: -235.510 Dist. restrs. and SS energy: -179.128 (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: 288 Temperature: 1.000000 Total energy: -2234.688873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.688873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.584861 (E_RNA) where: Base-Base interactions energy: -1366.323 where: short stacking energy: -632.370 Base-Backbone interact. energy: -1.661 local terms energy: -684.601039 where: bonds (distance) C4'-P energy: -129.312 bonds (distance) P-C4' energy: -127.131 flat angles C4'-P-C4' energy: -149.318 flat angles P-C4'-P energy: -101.252 tors. eta vs tors. theta energy: -177.587 Dist. restrs. and SS energy: -182.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -2115.343676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.343676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.258520 (E_RNA) where: Base-Base interactions energy: -1277.044 where: short stacking energy: -596.944 Base-Backbone interact. energy: -1.063 local terms energy: -667.152204 where: bonds (distance) C4'-P energy: -121.915 bonds (distance) P-C4' energy: -133.726 flat angles C4'-P-C4' energy: -138.543 flat angles P-C4'-P energy: -100.649 tors. eta vs tors. theta energy: -172.319 Dist. restrs. and SS energy: -170.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1943.227563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.227563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.847204 (E_RNA) where: Base-Base interactions energy: -1124.944 where: short stacking energy: -501.262 Base-Backbone interact. energy: -6.164 local terms energy: -631.739105 where: bonds (distance) C4'-P energy: -123.978 bonds (distance) P-C4' energy: -135.137 flat angles C4'-P-C4' energy: -142.201 flat angles P-C4'-P energy: -84.403 tors. eta vs tors. theta energy: -146.020 Dist. restrs. and SS energy: -180.380 (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: 288 Temperature: 1.150000 Total energy: -1613.204297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.204297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.016754 (E_RNA) where: Base-Base interactions energy: -873.174 where: short stacking energy: -393.385 Base-Backbone interact. energy: -0.278 local terms energy: -563.564620 where: bonds (distance) C4'-P energy: -125.283 bonds (distance) P-C4' energy: -133.632 flat angles C4'-P-C4' energy: -126.618 flat angles P-C4'-P energy: -77.202 tors. eta vs tors. theta energy: -100.830 Dist. restrs. and SS energy: -176.188 (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: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1531.008132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.008132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.973143 (E_RNA) where: Base-Base interactions energy: -854.808 where: short stacking energy: -390.841 Base-Backbone interact. energy: -2.762 local terms energy: -505.402629 where: bonds (distance) C4'-P energy: -116.706 bonds (distance) P-C4' energy: -131.204 flat angles C4'-P-C4' energy: -101.046 flat angles P-C4'-P energy: -89.030 tors. eta vs tors. theta energy: -67.418 Dist. restrs. and SS energy: -168.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1482.492366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.492366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.478399 (E_RNA) where: Base-Base interactions energy: -799.233 where: short stacking energy: -354.204 Base-Backbone interact. energy: -0.729 local terms energy: -497.515811 where: bonds (distance) C4'-P energy: -105.849 bonds (distance) P-C4' energy: -143.282 flat angles C4'-P-C4' energy: -108.871 flat angles P-C4'-P energy: -67.833 tors. eta vs tors. theta energy: -71.681 Dist. restrs. and SS energy: -185.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1249.440545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.440545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.833485 (E_RNA) where: Base-Base interactions energy: -632.810 where: short stacking energy: -285.754 Base-Backbone interact. energy: -0.395 local terms energy: -438.628862 where: bonds (distance) C4'-P energy: -103.796 bonds (distance) P-C4' energy: -107.161 flat angles C4'-P-C4' energy: -127.008 flat angles P-C4'-P energy: -60.497 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: -177.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1207.920372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.920372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.380682 (E_RNA) where: Base-Base interactions energy: -616.585 where: short stacking energy: -290.512 Base-Backbone interact. energy: -5.232 local terms energy: -409.562896 where: bonds (distance) C4'-P energy: -97.050 bonds (distance) P-C4' energy: -106.635 flat angles C4'-P-C4' energy: -111.932 flat angles P-C4'-P energy: -71.982 tors. eta vs tors. theta energy: -21.963 Dist. restrs. and SS energy: -176.540 (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: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -2530.986193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.986193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.807480 (E_RNA) where: Base-Base interactions energy: -1535.919 where: short stacking energy: -723.908 Base-Backbone interact. energy: -1.865 local terms energy: -817.024129 where: bonds (distance) C4'-P energy: -136.467 bonds (distance) P-C4' energy: -154.900 flat angles C4'-P-C4' energy: -171.516 flat angles P-C4'-P energy: -125.447 tors. eta vs tors. theta energy: -228.694 Dist. restrs. and SS energy: -176.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -2370.547897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.547897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.635534 (E_RNA) where: Base-Base interactions energy: -1423.317 where: short stacking energy: -671.348 Base-Backbone interact. energy: -3.604 local terms energy: -768.714945 where: bonds (distance) C4'-P energy: -147.453 bonds (distance) P-C4' energy: -162.237 flat angles C4'-P-C4' energy: -153.576 flat angles P-C4'-P energy: -104.692 tors. eta vs tors. theta energy: -200.757 Dist. restrs. and SS energy: -174.912 (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: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -2307.449601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.449601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.640265 (E_RNA) where: Base-Base interactions energy: -1412.824 where: short stacking energy: -669.799 Base-Backbone interact. energy: 4.027 local terms energy: -723.843457 where: bonds (distance) C4'-P energy: -133.678 bonds (distance) P-C4' energy: -122.628 flat angles C4'-P-C4' energy: -158.864 flat angles P-C4'-P energy: -121.075 tors. eta vs tors. theta energy: -187.598 Dist. restrs. and SS energy: -174.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -2121.415938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.415938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.263563 (E_RNA) where: Base-Base interactions energy: -1255.670 where: short stacking energy: -580.359 Base-Backbone interact. energy: -3.690 local terms energy: -685.903891 where: bonds (distance) C4'-P energy: -128.501 bonds (distance) P-C4' energy: -119.811 flat angles C4'-P-C4' energy: -159.633 flat angles P-C4'-P energy: -104.131 tors. eta vs tors. theta energy: -173.829 Dist. restrs. and SS energy: -176.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1914.809577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.809577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.790505 (E_RNA) where: Base-Base interactions energy: -1114.889 where: short stacking energy: -501.396 Base-Backbone interact. energy: 1.552 local terms energy: -617.453830 where: bonds (distance) C4'-P energy: -116.840 bonds (distance) P-C4' energy: -132.695 flat angles C4'-P-C4' energy: -150.316 flat angles P-C4'-P energy: -84.242 tors. eta vs tors. theta energy: -133.360 Dist. restrs. and SS energy: -184.019 (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: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1582.492162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.492162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.383923 (E_RNA) where: Base-Base interactions energy: -846.060 where: short stacking energy: -399.035 Base-Backbone interact. energy: -1.568 local terms energy: -547.756530 where: bonds (distance) C4'-P energy: -135.787 bonds (distance) P-C4' energy: -135.372 flat angles C4'-P-C4' energy: -107.203 flat angles P-C4'-P energy: -88.188 tors. eta vs tors. theta energy: -81.206 Dist. restrs. and SS energy: -187.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1521.856651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.856651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.921608 (E_RNA) where: Base-Base interactions energy: -815.768 where: short stacking energy: -392.676 Base-Backbone interact. energy: -3.380 local terms energy: -516.774286 where: bonds (distance) C4'-P energy: -116.684 bonds (distance) P-C4' energy: -117.940 flat angles C4'-P-C4' energy: -135.500 flat angles P-C4'-P energy: -73.240 tors. eta vs tors. theta energy: -73.410 Dist. restrs. and SS energy: -185.935 (S_DIST_RNA) chem. 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: -1455.343552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.343552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.623178 (E_RNA) where: Base-Base interactions energy: -767.884 where: short stacking energy: -361.934 Base-Backbone interact. energy: -2.333 local terms energy: -513.406573 where: bonds (distance) C4'-P energy: -118.686 bonds (distance) P-C4' energy: -127.372 flat angles C4'-P-C4' energy: -114.148 flat angles P-C4'-P energy: -76.587 tors. eta vs tors. theta energy: -76.614 Dist. restrs. and SS energy: -171.720 (S_DIST_RNA) chem. 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: -1286.274562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.274562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.067232 (E_RNA) where: Base-Base interactions energy: -673.059 where: short stacking energy: -301.302 Base-Backbone interact. energy: 1.240 local terms energy: -432.247778 where: bonds (distance) C4'-P energy: -116.369 bonds (distance) P-C4' energy: -107.718 flat angles C4'-P-C4' energy: -107.917 flat angles P-C4'-P energy: -56.026 tors. eta vs tors. theta energy: -44.218 Dist. restrs. and SS energy: -182.207 (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: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1259.615875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.615875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.733035 (E_RNA) where: Base-Base interactions energy: -657.395 where: short stacking energy: -301.658 Base-Backbone interact. energy: -3.024 local terms energy: -417.314047 where: bonds (distance) C4'-P energy: -111.360 bonds (distance) P-C4' energy: -103.413 flat angles C4'-P-C4' energy: -106.084 flat angles P-C4'-P energy: -55.056 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: -181.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -2490.115874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.115874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.468627 (E_RNA) where: Base-Base interactions energy: -1495.916 where: short stacking energy: -726.194 Base-Backbone interact. energy: -3.203 local terms energy: -815.350400 where: bonds (distance) C4'-P energy: -147.295 bonds (distance) P-C4' energy: -156.349 flat angles C4'-P-C4' energy: -161.730 flat angles P-C4'-P energy: -119.651 tors. eta vs tors. theta energy: -230.325 Dist. restrs. and SS energy: -175.647 (S_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: 290 Temperature: 0.950000 Total energy: -2337.806395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.806395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.476707 (E_RNA) where: Base-Base interactions energy: -1434.616 where: short stacking energy: -683.589 Base-Backbone interact. energy: -2.018 local terms energy: -725.843103 where: bonds (distance) C4'-P energy: -132.447 bonds (distance) P-C4' energy: -120.256 flat angles C4'-P-C4' energy: -158.516 flat angles P-C4'-P energy: -108.610 tors. eta vs tors. theta energy: -206.015 Dist. restrs. and SS energy: -175.330 (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: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -2256.075611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.075611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.581232 (E_RNA) where: Base-Base interactions energy: -1335.078 where: short stacking energy: -615.714 Base-Backbone interact. energy: 1.192 local terms energy: -748.695317 where: bonds (distance) C4'-P energy: -136.503 bonds (distance) P-C4' energy: -162.949 flat angles C4'-P-C4' energy: -144.600 flat angles P-C4'-P energy: -113.798 tors. eta vs tors. theta energy: -190.845 Dist. restrs. and SS energy: -173.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -2102.896788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.896788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.674011 (E_RNA) where: Base-Base interactions energy: -1241.150 where: short stacking energy: -585.496 Base-Backbone interact. energy: -2.665 local terms energy: -689.859166 where: bonds (distance) C4'-P energy: -117.994 bonds (distance) P-C4' energy: -141.314 flat angles C4'-P-C4' energy: -150.723 flat angles P-C4'-P energy: -107.210 tors. eta vs tors. theta energy: -172.618 Dist. restrs. and SS energy: -169.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1934.801751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.801751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.224686 (E_RNA) where: Base-Base interactions energy: -1114.302 where: short stacking energy: -518.529 Base-Backbone interact. energy: -1.166 local terms energy: -641.757175 where: bonds (distance) C4'-P energy: -133.243 bonds (distance) P-C4' energy: -134.442 flat angles C4'-P-C4' energy: -141.632 flat angles P-C4'-P energy: -83.414 tors. eta vs tors. theta energy: -149.026 Dist. restrs. and SS energy: -177.577 (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: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1621.322552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.322552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.393239 (E_RNA) where: Base-Base interactions energy: -876.342 where: short stacking energy: -410.687 Base-Backbone interact. energy: -2.516 local terms energy: -561.535639 where: bonds (distance) C4'-P energy: -109.386 bonds (distance) P-C4' energy: -135.948 flat angles C4'-P-C4' energy: -142.936 flat angles P-C4'-P energy: -98.276 tors. eta vs tors. theta energy: -74.990 Dist. restrs. and SS energy: -180.929 (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: 290 Temperature: 1.200000 Total energy: -1588.405891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.405891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.351005 (E_RNA) where: Base-Base interactions energy: -888.122 where: short stacking energy: -417.287 Base-Backbone interact. energy: 0.936 local terms energy: -538.164905 where: bonds (distance) C4'-P energy: -109.108 bonds (distance) P-C4' energy: -134.357 flat angles C4'-P-C4' energy: -120.471 flat angles P-C4'-P energy: -71.476 tors. eta vs tors. theta energy: -102.753 Dist. restrs. and SS energy: -163.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1460.272062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.272062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.555256 (E_RNA) where: Base-Base interactions energy: -765.372 where: short stacking energy: -354.522 Base-Backbone interact. energy: 1.242 local terms energy: -517.424842 where: bonds (distance) C4'-P energy: -123.566 bonds (distance) P-C4' energy: -122.160 flat angles C4'-P-C4' energy: -126.569 flat angles P-C4'-P energy: -75.796 tors. eta vs tors. theta energy: -69.333 Dist. restrs. and SS energy: -178.717 (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: 290 Temperature: 1.300000 Total energy: -1215.034989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.034989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.752163 (E_RNA) where: Base-Base interactions energy: -596.679 where: short stacking energy: -285.342 Base-Backbone interact. energy: -2.304 local terms energy: -435.769257 where: bonds (distance) C4'-P energy: -118.305 bonds (distance) P-C4' energy: -113.812 flat angles C4'-P-C4' energy: -108.218 flat angles P-C4'-P energy: -72.224 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: -180.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1240.089034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.089034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.630779 (E_RNA) where: Base-Base interactions energy: -668.743 where: short stacking energy: -307.557 Base-Backbone interact. energy: -0.281 local terms energy: -402.606626 where: bonds (distance) C4'-P energy: -112.701 bonds (distance) P-C4' energy: -105.922 flat angles C4'-P-C4' energy: -93.602 flat angles P-C4'-P energy: -56.840 tors. eta vs tors. theta energy: -33.542 Dist. restrs. and SS energy: -168.458 (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: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -2504.088078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.088078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.323575 (E_RNA) where: Base-Base interactions energy: -1532.518 where: short stacking energy: -704.604 Base-Backbone interact. energy: -0.224 local terms energy: -797.581488 where: bonds (distance) C4'-P energy: -142.158 bonds (distance) P-C4' energy: -140.941 flat angles C4'-P-C4' energy: -176.082 flat angles P-C4'-P energy: -120.494 tors. eta vs tors. theta energy: -217.906 Dist. restrs. and SS energy: -173.765 (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: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -2302.798386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.798386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.006805 (E_RNA) where: Base-Base interactions energy: -1367.475 where: short stacking energy: -641.730 Base-Backbone interact. energy: -3.149 local terms energy: -751.382387 where: bonds (distance) C4'-P energy: -146.141 bonds (distance) P-C4' energy: -133.161 flat angles C4'-P-C4' energy: -166.990 flat angles P-C4'-P energy: -105.941 tors. eta vs tors. theta energy: -199.149 Dist. restrs. and SS energy: -180.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -2231.808267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.808267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.531324 (E_RNA) where: Base-Base interactions energy: -1373.489 where: short stacking energy: -628.179 Base-Backbone interact. energy: -3.458 local terms energy: -671.584191 where: bonds (distance) C4'-P energy: -136.570 bonds (distance) P-C4' energy: -132.812 flat angles C4'-P-C4' energy: -150.154 flat angles P-C4'-P energy: -80.091 tors. eta vs tors. theta energy: -171.957 Dist. restrs. and SS energy: -183.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -2117.115902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.115902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.407334 (E_RNA) where: Base-Base interactions energy: -1255.696 where: short stacking energy: -585.617 Base-Backbone interact. energy: 2.985 local terms energy: -692.696240 where: bonds (distance) C4'-P energy: -138.361 bonds (distance) P-C4' energy: -142.187 flat angles C4'-P-C4' energy: -145.286 flat angles P-C4'-P energy: -97.892 tors. eta vs tors. theta energy: -168.969 Dist. restrs. and SS energy: -171.709 (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: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1943.357622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.357622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.409385 (E_RNA) where: Base-Base interactions energy: -1132.709 where: short stacking energy: -506.194 Base-Backbone interact. energy: 0.101 local terms energy: -638.800995 where: bonds (distance) C4'-P energy: -124.564 bonds (distance) P-C4' energy: -123.423 flat angles C4'-P-C4' energy: -157.157 flat angles P-C4'-P energy: -92.904 tors. eta vs tors. theta energy: -140.752 Dist. restrs. and SS energy: -171.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1619.062483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.062483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.211264 (E_RNA) where: Base-Base interactions energy: -898.038 where: short stacking energy: -427.281 Base-Backbone interact. energy: -1.052 local terms energy: -534.121473 where: bonds (distance) C4'-P energy: -128.556 bonds (distance) P-C4' energy: -120.546 flat angles C4'-P-C4' energy: -126.993 flat angles P-C4'-P energy: -65.731 tors. eta vs tors. theta energy: -92.295 Dist. restrs. and SS energy: -185.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1500.883843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.883843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.301618 (E_RNA) where: Base-Base interactions energy: -772.678 where: short stacking energy: -393.775 Base-Backbone interact. energy: 2.313 local terms energy: -548.937131 where: bonds (distance) C4'-P energy: -122.597 bonds (distance) P-C4' energy: -129.370 flat angles C4'-P-C4' energy: -130.493 flat angles P-C4'-P energy: -99.631 tors. eta vs tors. theta energy: -66.846 Dist. restrs. and SS energy: -181.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1326.224521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.224521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.652875 (E_RNA) where: Base-Base interactions energy: -668.927 where: short stacking energy: -313.898 Base-Backbone interact. energy: -1.454 local terms energy: -463.271861 where: bonds (distance) C4'-P energy: -107.187 bonds (distance) P-C4' energy: -126.336 flat angles C4'-P-C4' energy: -118.175 flat angles P-C4'-P energy: -68.147 tors. eta vs tors. theta energy: -43.426 Dist. restrs. and SS energy: -192.572 (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: 291 Temperature: 1.300000 Total energy: -1350.056323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.056323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.608396 (E_RNA) where: Base-Base interactions energy: -720.257 where: short stacking energy: -324.575 Base-Backbone interact. energy: -1.489 local terms energy: -446.862585 where: bonds (distance) C4'-P energy: -108.129 bonds (distance) P-C4' energy: -109.201 flat angles C4'-P-C4' energy: -128.966 flat angles P-C4'-P energy: -46.216 tors. eta vs tors. theta energy: -54.351 Dist. restrs. and SS energy: -181.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1208.721632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.721632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.142342 (E_RNA) where: Base-Base interactions energy: -632.923 where: short stacking energy: -286.841 Base-Backbone interact. energy: 4.673 local terms energy: -396.892475 where: bonds (distance) C4'-P energy: -105.951 bonds (distance) P-C4' energy: -122.435 flat angles C4'-P-C4' energy: -106.754 flat angles P-C4'-P energy: -43.793 tors. eta vs tors. theta energy: -17.960 Dist. restrs. and SS energy: -183.579 (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: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -2478.151205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.151205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.591441 (E_RNA) where: Base-Base interactions energy: -1497.010 where: short stacking energy: -713.397 Base-Backbone interact. energy: -1.274 local terms energy: -802.307886 where: bonds (distance) C4'-P energy: -149.661 bonds (distance) P-C4' energy: -151.206 flat angles C4'-P-C4' energy: -169.851 flat angles P-C4'-P energy: -110.233 tors. eta vs tors. theta energy: -221.357 Dist. restrs. and SS energy: -177.560 (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: 292 Temperature: 0.950000 Total energy: -2315.838342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.838342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.979737 (E_RNA) where: Base-Base interactions energy: -1400.740 where: short stacking energy: -669.151 Base-Backbone interact. energy: -5.556 local terms energy: -737.683728 where: bonds (distance) C4'-P energy: -139.170 bonds (distance) P-C4' energy: -141.043 flat angles C4'-P-C4' energy: -159.696 flat angles P-C4'-P energy: -101.422 tors. eta vs tors. theta energy: -196.353 Dist. restrs. and SS energy: -171.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -2239.288902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.288902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.429098 (E_RNA) where: Base-Base interactions energy: -1326.749 where: short stacking energy: -615.296 Base-Backbone interact. energy: -2.347 local terms energy: -728.333424 where: bonds (distance) C4'-P energy: -139.285 bonds (distance) P-C4' energy: -143.587 flat angles C4'-P-C4' energy: -145.252 flat angles P-C4'-P energy: -104.497 tors. eta vs tors. theta energy: -195.712 Dist. restrs. and SS energy: -181.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -2178.381583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.381583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.090647 (E_RNA) where: Base-Base interactions energy: -1311.051 where: short stacking energy: -603.381 Base-Backbone interact. energy: 0.429 local terms energy: -698.468628 where: bonds (distance) C4'-P energy: -131.986 bonds (distance) P-C4' energy: -139.366 flat angles C4'-P-C4' energy: -149.864 flat angles P-C4'-P energy: -94.727 tors. eta vs tors. theta energy: -182.526 Dist. restrs. and SS energy: -169.291 (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: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1980.325325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.325325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.922454 (E_RNA) where: Base-Base interactions energy: -1161.288 where: short stacking energy: -540.631 Base-Backbone interact. energy: -1.482 local terms energy: -640.152539 where: bonds (distance) C4'-P energy: -117.735 bonds (distance) P-C4' energy: -143.916 flat angles C4'-P-C4' energy: -142.461 flat angles P-C4'-P energy: -97.796 tors. eta vs tors. theta energy: -138.244 Dist. restrs. and SS energy: -177.403 (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: 292 Temperature: 1.150000 Total energy: -1693.070797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.070797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.149725 (E_RNA) where: Base-Base interactions energy: -927.876 where: short stacking energy: -439.340 Base-Backbone interact. energy: 1.785 local terms energy: -586.059088 where: bonds (distance) C4'-P energy: -127.434 bonds (distance) P-C4' energy: -125.644 flat angles C4'-P-C4' energy: -144.352 flat angles P-C4'-P energy: -82.738 tors. eta vs tors. theta energy: -105.892 Dist. restrs. and SS energy: -180.921 (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: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1551.578525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.578525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.195972 (E_RNA) where: Base-Base interactions energy: -852.422 where: short stacking energy: -385.895 Base-Backbone interact. energy: 1.045 local terms energy: -516.819630 where: bonds (distance) C4'-P energy: -116.248 bonds (distance) P-C4' energy: -123.377 flat angles C4'-P-C4' energy: -112.011 flat angles P-C4'-P energy: -95.884 tors. eta vs tors. theta energy: -69.300 Dist. restrs. and SS energy: -183.383 (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: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1340.604303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.604303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.846216 (E_RNA) where: Base-Base interactions energy: -663.982 where: short stacking energy: -324.760 Base-Backbone interact. energy: -1.829 local terms energy: -495.034956 where: bonds (distance) C4'-P energy: -129.029 bonds (distance) P-C4' energy: -129.620 flat angles C4'-P-C4' energy: -121.685 flat angles P-C4'-P energy: -56.745 tors. eta vs tors. theta energy: -57.956 Dist. restrs. and SS energy: -179.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1323.315767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.315767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.828512 (E_RNA) where: Base-Base interactions energy: -693.065 where: short stacking energy: -308.114 Base-Backbone interact. energy: -5.952 local terms energy: -439.811081 where: bonds (distance) C4'-P energy: -95.341 bonds (distance) P-C4' energy: -125.265 flat angles C4'-P-C4' energy: -114.802 flat angles P-C4'-P energy: -68.856 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: -184.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1177.135068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.135068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.759800 (E_RNA) where: Base-Base interactions energy: -592.135 where: short stacking energy: -263.108 Base-Backbone interact. energy: -3.138 local terms energy: -412.486633 where: bonds (distance) C4'-P energy: -131.877 bonds (distance) P-C4' energy: -116.039 flat angles C4'-P-C4' energy: -100.871 flat angles P-C4'-P energy: -53.904 tors. eta vs tors. theta energy: -9.794 Dist. restrs. and SS energy: -169.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -2484.370183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.370183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.330071 (E_RNA) where: Base-Base interactions energy: -1512.629 where: short stacking energy: -707.578 Base-Backbone interact. energy: -1.692 local terms energy: -800.009018 where: bonds (distance) C4'-P energy: -131.034 bonds (distance) P-C4' energy: -157.400 flat angles C4'-P-C4' energy: -167.805 flat angles P-C4'-P energy: -117.066 tors. eta vs tors. theta energy: -226.704 Dist. restrs. and SS energy: -170.040 (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: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -2334.194936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.194936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.947511 (E_RNA) where: Base-Base interactions energy: -1388.932 where: short stacking energy: -647.006 Base-Backbone interact. energy: -3.788 local terms energy: -770.227765 where: bonds (distance) C4'-P energy: -135.973 bonds (distance) P-C4' energy: -151.707 flat angles C4'-P-C4' energy: -162.896 flat angles P-C4'-P energy: -116.306 tors. eta vs tors. theta energy: -203.346 Dist. restrs. and SS energy: -171.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -2204.408056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.408056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.743274 (E_RNA) where: Base-Base interactions energy: -1324.977 where: short stacking energy: -602.327 Base-Backbone interact. energy: -3.067 local terms energy: -707.699444 where: bonds (distance) C4'-P energy: -141.649 bonds (distance) P-C4' energy: -143.663 flat angles C4'-P-C4' energy: -143.394 flat angles P-C4'-P energy: -109.176 tors. eta vs tors. theta energy: -169.817 Dist. restrs. and SS energy: -168.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -2152.036197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.036197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.060876 (E_RNA) where: Base-Base interactions energy: -1287.707 where: short stacking energy: -599.873 Base-Backbone interact. energy: -1.209 local terms energy: -690.144675 where: bonds (distance) C4'-P energy: -111.570 bonds (distance) P-C4' energy: -134.144 flat angles C4'-P-C4' energy: -154.096 flat angles P-C4'-P energy: -106.274 tors. eta vs tors. theta energy: -184.060 Dist. restrs. and SS energy: -172.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1930.730830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.730830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.888665 (E_RNA) where: Base-Base interactions energy: -1118.784 where: short stacking energy: -505.716 Base-Backbone interact. energy: -1.286 local terms energy: -630.818510 where: bonds (distance) C4'-P energy: -128.417 bonds (distance) P-C4' energy: -119.386 flat angles C4'-P-C4' energy: -150.517 flat angles P-C4'-P energy: -99.037 tors. eta vs tors. theta energy: -133.461 Dist. restrs. and SS energy: -179.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1672.735333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.735333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.597447 (E_RNA) where: Base-Base interactions energy: -945.453 where: short stacking energy: -459.365 Base-Backbone interact. energy: 1.322 local terms energy: -548.466521 where: bonds (distance) C4'-P energy: -116.588 bonds (distance) P-C4' energy: -119.934 flat angles C4'-P-C4' energy: -121.749 flat angles P-C4'-P energy: -83.858 tors. eta vs tors. theta energy: -106.337 Dist. restrs. and SS energy: -180.138 (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: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1554.378707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.378707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.783755 (E_RNA) where: Base-Base interactions energy: -836.554 where: short stacking energy: -391.329 Base-Backbone interact. energy: 1.561 local terms energy: -530.790890 where: bonds (distance) C4'-P energy: -122.186 bonds (distance) P-C4' energy: -127.161 flat angles C4'-P-C4' energy: -131.472 flat angles P-C4'-P energy: -65.384 tors. eta vs tors. theta energy: -84.587 Dist. restrs. and SS energy: -188.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1344.922781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.922781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.902327 (E_RNA) where: Base-Base interactions energy: -682.857 where: short stacking energy: -329.066 Base-Backbone interact. energy: -2.425 local terms energy: -481.620783 where: bonds (distance) C4'-P energy: -117.075 bonds (distance) P-C4' energy: -117.168 flat angles C4'-P-C4' energy: -122.828 flat angles P-C4'-P energy: -76.499 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: -178.020 (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: 293 Temperature: 1.300000 Total energy: -1237.025657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.025657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.733499 (E_RNA) where: Base-Base interactions energy: -622.680 where: short stacking energy: -281.910 Base-Backbone interact. energy: 7.190 local terms energy: -431.243426 where: bonds (distance) C4'-P energy: -92.474 bonds (distance) P-C4' energy: -123.760 flat angles C4'-P-C4' energy: -112.088 flat angles P-C4'-P energy: -78.082 tors. eta vs tors. theta energy: -24.839 Dist. restrs. and SS energy: -190.292 (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: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1196.276032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.276032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.599583 (E_RNA) where: Base-Base interactions energy: -635.968 where: short stacking energy: -302.722 Base-Backbone interact. energy: -0.566 local terms energy: -391.065697 where: bonds (distance) C4'-P energy: -91.046 bonds (distance) P-C4' energy: -112.740 flat angles C4'-P-C4' energy: -103.145 flat angles P-C4'-P energy: -42.835 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: -168.676 (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: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -2523.446081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.446081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.980379 (E_RNA) where: Base-Base interactions energy: -1527.976 where: short stacking energy: -750.957 Base-Backbone interact. energy: -2.939 local terms energy: -821.065151 where: bonds (distance) C4'-P energy: -154.012 bonds (distance) P-C4' energy: -146.933 flat angles C4'-P-C4' energy: -169.152 flat angles P-C4'-P energy: -116.476 tors. eta vs tors. theta energy: -234.492 Dist. restrs. and SS energy: -171.466 (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: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -2375.846043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.846043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.575374 (E_RNA) where: Base-Base interactions energy: -1417.690 where: short stacking energy: -680.436 Base-Backbone interact. energy: -1.633 local terms energy: -779.252174 where: bonds (distance) C4'-P energy: -144.702 bonds (distance) P-C4' energy: -151.800 flat angles C4'-P-C4' energy: -158.966 flat angles P-C4'-P energy: -112.718 tors. eta vs tors. theta energy: -211.066 Dist. restrs. and SS energy: -177.271 (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: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -2229.065867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.065867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.801684 (E_RNA) where: Base-Base interactions energy: -1317.712 where: short stacking energy: -645.078 Base-Backbone interact. energy: 1.749 local terms energy: -742.839169 where: bonds (distance) C4'-P energy: -155.125 bonds (distance) P-C4' energy: -142.190 flat angles C4'-P-C4' energy: -153.264 flat angles P-C4'-P energy: -103.429 tors. eta vs tors. theta energy: -188.831 Dist. restrs. and SS energy: -170.264 (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: 294 Temperature: 1.050000 Total energy: -2110.042363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.042363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.202984 (E_RNA) where: Base-Base interactions energy: -1271.862 where: short stacking energy: -588.420 Base-Backbone interact. energy: 2.062 local terms energy: -670.403265 where: bonds (distance) C4'-P energy: -127.753 bonds (distance) P-C4' energy: -138.074 flat angles C4'-P-C4' energy: -141.197 flat angles P-C4'-P energy: -97.803 tors. eta vs tors. theta energy: -165.576 Dist. restrs. and SS energy: -169.839 (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: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1928.674354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.674354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.293563 (E_RNA) where: Base-Base interactions energy: -1097.428 where: short stacking energy: -521.388 Base-Backbone interact. energy: -3.062 local terms energy: -638.802751 where: bonds (distance) C4'-P energy: -134.366 bonds (distance) P-C4' energy: -139.268 flat angles C4'-P-C4' energy: -144.696 flat angles P-C4'-P energy: -90.185 tors. eta vs tors. theta energy: -130.288 Dist. restrs. and SS energy: -189.381 (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: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1684.641758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.641758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.609382 (E_RNA) where: Base-Base interactions energy: -925.563 where: short stacking energy: -429.461 Base-Backbone interact. energy: -2.139 local terms energy: -584.907813 where: bonds (distance) C4'-P energy: -133.071 bonds (distance) P-C4' energy: -130.418 flat angles C4'-P-C4' energy: -141.460 flat angles P-C4'-P energy: -84.516 tors. eta vs tors. theta energy: -95.442 Dist. restrs. and SS energy: -172.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1574.010810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.010810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.254711 (E_RNA) where: Base-Base interactions energy: -859.620 where: short stacking energy: -372.110 Base-Backbone interact. energy: 0.762 local terms energy: -536.396963 where: bonds (distance) C4'-P energy: -111.668 bonds (distance) P-C4' energy: -121.373 flat angles C4'-P-C4' energy: -130.804 flat angles P-C4'-P energy: -91.017 tors. eta vs tors. theta energy: -81.535 Dist. restrs. and SS energy: -178.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1328.189636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.189636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.280112 (E_RNA) where: Base-Base interactions energy: -713.552 where: short stacking energy: -324.211 Base-Backbone interact. energy: 5.772 local terms energy: -449.499390 where: bonds (distance) C4'-P energy: -116.968 bonds (distance) P-C4' energy: -118.327 flat angles C4'-P-C4' energy: -108.095 flat angles P-C4'-P energy: -65.311 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: -170.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1245.780925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.780925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.077418 (E_RNA) where: Base-Base interactions energy: -639.045 where: short stacking energy: -295.170 Base-Backbone interact. energy: 2.529 local terms energy: -433.561647 where: bonds (distance) C4'-P energy: -124.938 bonds (distance) P-C4' energy: -121.046 flat angles C4'-P-C4' energy: -84.547 flat angles P-C4'-P energy: -68.226 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: -175.704 (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: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1219.265026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.265026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.482511 (E_RNA) where: Base-Base interactions energy: -612.596 where: short stacking energy: -271.158 Base-Backbone interact. energy: 11.952 local terms energy: -429.838150 where: bonds (distance) C4'-P energy: -103.151 bonds (distance) P-C4' energy: -132.320 flat angles C4'-P-C4' energy: -103.265 flat angles P-C4'-P energy: -70.856 tors. eta vs tors. theta energy: -20.246 Dist. restrs. and SS energy: -188.783 (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: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -2523.425901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.425901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.099520 (E_RNA) where: Base-Base interactions energy: -1550.607 where: short stacking energy: -762.768 Base-Backbone interact. energy: -1.859 local terms energy: -793.633636 where: bonds (distance) C4'-P energy: -134.135 bonds (distance) P-C4' energy: -138.654 flat angles C4'-P-C4' energy: -168.800 flat angles P-C4'-P energy: -116.950 tors. eta vs tors. theta energy: -235.096 Dist. restrs. and SS energy: -177.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -2360.850281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.850281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.629789 (E_RNA) where: Base-Base interactions energy: -1388.068 where: short stacking energy: -667.649 Base-Backbone interact. energy: 0.938 local terms energy: -796.500033 where: bonds (distance) C4'-P energy: -145.263 bonds (distance) P-C4' energy: -152.859 flat angles C4'-P-C4' energy: -169.147 flat angles P-C4'-P energy: -119.060 tors. eta vs tors. theta energy: -210.170 Dist. restrs. and SS energy: -177.220 (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: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -2213.302495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.302495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.044770 (E_RNA) where: Base-Base interactions energy: -1305.673 where: short stacking energy: -659.573 Base-Backbone interact. energy: -1.486 local terms energy: -723.885469 where: bonds (distance) C4'-P energy: -147.488 bonds (distance) P-C4' energy: -127.749 flat angles C4'-P-C4' energy: -155.185 flat angles P-C4'-P energy: -103.568 tors. eta vs tors. theta energy: -189.895 Dist. restrs. and SS energy: -182.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -2097.471037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.471037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.583957 (E_RNA) where: Base-Base interactions energy: -1274.562 where: short stacking energy: -556.379 Base-Backbone interact. energy: 1.110 local terms energy: -654.131836 where: bonds (distance) C4'-P energy: -129.990 bonds (distance) P-C4' energy: -121.638 flat angles C4'-P-C4' energy: -146.984 flat angles P-C4'-P energy: -104.749 tors. eta vs tors. theta energy: -150.771 Dist. restrs. and SS energy: -169.887 (S_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: 295 Temperature: 1.100000 Total energy: -1908.173066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.173066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.759716 (E_RNA) where: Base-Base interactions energy: -1109.071 where: short stacking energy: -499.074 Base-Backbone interact. energy: 0.537 local terms energy: -616.225767 where: bonds (distance) C4'-P energy: -125.050 bonds (distance) P-C4' energy: -128.109 flat angles C4'-P-C4' energy: -139.446 flat angles P-C4'-P energy: -93.909 tors. eta vs tors. theta energy: -129.711 Dist. restrs. and SS energy: -183.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1682.397810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.397810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.675130 (E_RNA) where: Base-Base interactions energy: -950.078 where: short stacking energy: -431.561 Base-Backbone interact. energy: -3.938 local terms energy: -561.658887 where: bonds (distance) C4'-P energy: -125.395 bonds (distance) P-C4' energy: -131.419 flat angles C4'-P-C4' energy: -116.156 flat angles P-C4'-P energy: -88.659 tors. eta vs tors. theta energy: -100.030 Dist. restrs. and SS energy: -166.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1612.141151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.141151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.767249 (E_RNA) where: Base-Base interactions energy: -883.466 where: short stacking energy: -395.537 Base-Backbone interact. energy: 0.253 local terms energy: -553.555064 where: bonds (distance) C4'-P energy: -127.654 bonds (distance) P-C4' energy: -133.006 flat angles C4'-P-C4' energy: -128.131 flat angles P-C4'-P energy: -80.674 tors. eta vs tors. theta energy: -84.090 Dist. restrs. and SS energy: -175.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1329.312676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.312676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.691258 (E_RNA) where: Base-Base interactions energy: -688.433 where: short stacking energy: -324.434 Base-Backbone interact. energy: 1.863 local terms energy: -447.121828 where: bonds (distance) C4'-P energy: -128.082 bonds (distance) P-C4' energy: -112.217 flat angles C4'-P-C4' energy: -108.773 flat angles P-C4'-P energy: -46.887 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: -195.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1273.403031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.403031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.915857 (E_RNA) where: Base-Base interactions energy: -641.063 where: short stacking energy: -306.143 Base-Backbone interact. energy: 4.794 local terms energy: -456.647121 where: bonds (distance) C4'-P energy: -121.916 bonds (distance) P-C4' energy: -116.819 flat angles C4'-P-C4' energy: -111.738 flat angles P-C4'-P energy: -56.715 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: -180.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1250.802055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.802055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.760207 (E_RNA) where: Base-Base interactions energy: -647.952 where: short stacking energy: -307.853 Base-Backbone interact. energy: 1.262 local terms energy: -428.069402 where: bonds (distance) C4'-P energy: -99.677 bonds (distance) P-C4' energy: -111.789 flat angles C4'-P-C4' energy: -106.186 flat angles P-C4'-P energy: -64.217 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: -176.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -2502.632124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.632124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.551563 (E_RNA) where: Base-Base interactions energy: -1545.295 where: short stacking energy: -752.600 Base-Backbone interact. energy: -4.409 local terms energy: -779.848337 where: bonds (distance) C4'-P energy: -133.399 bonds (distance) P-C4' energy: -143.835 flat angles C4'-P-C4' energy: -164.151 flat angles P-C4'-P energy: -105.364 tors. eta vs tors. theta energy: -233.099 Dist. restrs. and SS energy: -173.081 (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: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -2359.302522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.302522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.003341 (E_RNA) where: Base-Base interactions energy: -1416.622 where: short stacking energy: -682.604 Base-Backbone interact. energy: -1.800 local terms energy: -770.581295 where: bonds (distance) C4'-P energy: -143.333 bonds (distance) P-C4' energy: -137.036 flat angles C4'-P-C4' energy: -168.397 flat angles P-C4'-P energy: -114.894 tors. eta vs tors. theta energy: -206.921 Dist. restrs. and SS energy: -170.299 (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: 296 Temperature: 1.000000 Total energy: -2213.480681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.480681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.423749 (E_RNA) where: Base-Base interactions energy: -1308.248 where: short stacking energy: -623.500 Base-Backbone interact. energy: -2.392 local terms energy: -729.784474 where: bonds (distance) C4'-P energy: -145.548 bonds (distance) P-C4' energy: -138.001 flat angles C4'-P-C4' energy: -152.482 flat angles P-C4'-P energy: -106.674 tors. eta vs tors. theta energy: -187.079 Dist. restrs. and SS energy: -173.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -2127.714280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.714280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.380835 (E_RNA) where: Base-Base interactions energy: -1296.125 where: short stacking energy: -551.902 Base-Backbone interact. energy: -1.532 local terms energy: -650.724193 where: bonds (distance) C4'-P energy: -133.305 bonds (distance) P-C4' energy: -144.711 flat angles C4'-P-C4' energy: -141.029 flat angles P-C4'-P energy: -86.385 tors. eta vs tors. theta energy: -145.293 Dist. restrs. and SS energy: -179.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1922.944368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.944368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.809335 (E_RNA) where: Base-Base interactions energy: -1091.659 where: short stacking energy: -506.988 Base-Backbone interact. energy: -0.214 local terms energy: -653.936470 where: bonds (distance) C4'-P energy: -127.174 bonds (distance) P-C4' energy: -131.964 flat angles C4'-P-C4' energy: -146.386 flat angles P-C4'-P energy: -102.957 tors. eta vs tors. theta energy: -145.455 Dist. restrs. and SS energy: -177.135 (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: 296 Temperature: 1.150000 Total energy: -1673.526847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.526847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.809661 (E_RNA) where: Base-Base interactions energy: -971.593 where: short stacking energy: -434.654 Base-Backbone interact. energy: 0.584 local terms energy: -523.800902 where: bonds (distance) C4'-P energy: -121.597 bonds (distance) P-C4' energy: -111.749 flat angles C4'-P-C4' energy: -125.829 flat angles P-C4'-P energy: -64.704 tors. eta vs tors. theta energy: -99.922 Dist. restrs. and SS energy: -178.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1626.283015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.283015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.905528 (E_RNA) where: Base-Base interactions energy: -907.821 where: short stacking energy: -412.746 Base-Backbone interact. energy: 0.224 local terms energy: -537.309429 where: bonds (distance) C4'-P energy: -111.809 bonds (distance) P-C4' energy: -143.388 flat angles C4'-P-C4' energy: -108.023 flat angles P-C4'-P energy: -80.565 tors. eta vs tors. theta energy: -93.525 Dist. restrs. and SS energy: -181.377 (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: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1286.424028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.424028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.226996 (E_RNA) where: Base-Base interactions energy: -652.876 where: short stacking energy: -316.022 Base-Backbone interact. energy: 0.324 local terms energy: -466.675252 where: bonds (distance) C4'-P energy: -120.971 bonds (distance) P-C4' energy: -119.892 flat angles C4'-P-C4' energy: -105.829 flat angles P-C4'-P energy: -73.471 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: -167.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1239.934866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.934866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.199165 (E_RNA) where: Base-Base interactions energy: -629.567 where: short stacking energy: -277.613 Base-Backbone interact. energy: -1.392 local terms energy: -433.239941 where: bonds (distance) C4'-P energy: -114.281 bonds (distance) P-C4' energy: -127.284 flat angles C4'-P-C4' energy: -93.898 flat angles P-C4'-P energy: -68.186 tors. eta vs tors. theta energy: -29.592 Dist. restrs. and SS energy: -175.736 (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: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1237.747815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.747815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.092624 (E_RNA) where: Base-Base interactions energy: -631.237 where: short stacking energy: -286.645 Base-Backbone interact. energy: 6.752 local terms energy: -445.607415 where: bonds (distance) C4'-P energy: -112.022 bonds (distance) P-C4' energy: -126.006 flat angles C4'-P-C4' energy: -104.498 flat angles P-C4'-P energy: -69.077 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: -167.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -2525.322596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.322596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.859672 (E_RNA) where: Base-Base interactions energy: -1551.407 where: short stacking energy: -742.283 Base-Backbone interact. energy: -2.232 local terms energy: -791.219752 where: bonds (distance) C4'-P energy: -141.670 bonds (distance) P-C4' energy: -157.716 flat angles C4'-P-C4' energy: -163.947 flat angles P-C4'-P energy: -101.307 tors. eta vs tors. theta energy: -226.580 Dist. restrs. and SS energy: -180.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -2341.625935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.625935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.939893 (E_RNA) where: Base-Base interactions energy: -1386.575 where: short stacking energy: -691.283 Base-Backbone interact. energy: -3.424 local terms energy: -780.940609 where: bonds (distance) C4'-P energy: -140.715 bonds (distance) P-C4' energy: -153.196 flat angles C4'-P-C4' energy: -157.081 flat angles P-C4'-P energy: -114.798 tors. eta vs tors. theta energy: -215.151 Dist. restrs. and SS energy: -170.686 (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: 297 Temperature: 1.000000 Total energy: -2243.949677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.949677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.312403 (E_RNA) where: Base-Base interactions energy: -1332.312 where: short stacking energy: -653.069 Base-Backbone interact. energy: -2.667 local terms energy: -735.333419 where: bonds (distance) C4'-P energy: -149.186 bonds (distance) P-C4' energy: -125.780 flat angles C4'-P-C4' energy: -144.795 flat angles P-C4'-P energy: -106.668 tors. eta vs tors. theta energy: -208.904 Dist. restrs. and SS energy: -173.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -2113.589263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.589263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.723685 (E_RNA) where: Base-Base interactions energy: -1282.734 where: short stacking energy: -565.668 Base-Backbone interact. energy: 3.795 local terms energy: -658.784704 where: bonds (distance) C4'-P energy: -125.941 bonds (distance) P-C4' energy: -150.962 flat angles C4'-P-C4' energy: -141.012 flat angles P-C4'-P energy: -89.845 tors. eta vs tors. theta energy: -151.024 Dist. restrs. and SS energy: -175.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1903.608642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.608642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.131556 (E_RNA) where: Base-Base interactions energy: -1094.390 where: short stacking energy: -512.966 Base-Backbone interact. energy: -0.317 local terms energy: -633.424715 where: bonds (distance) C4'-P energy: -124.166 bonds (distance) P-C4' energy: -127.347 flat angles C4'-P-C4' energy: -137.324 flat angles P-C4'-P energy: -97.935 tors. eta vs tors. theta energy: -146.652 Dist. restrs. and SS energy: -175.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1714.071117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.071117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.104818 (E_RNA) where: Base-Base interactions energy: -963.030 where: short stacking energy: -437.564 Base-Backbone interact. energy: -2.854 local terms energy: -573.221332 where: bonds (distance) C4'-P energy: -127.364 bonds (distance) P-C4' energy: -136.659 flat angles C4'-P-C4' energy: -128.814 flat angles P-C4'-P energy: -88.209 tors. eta vs tors. theta energy: -92.175 Dist. restrs. and SS energy: -174.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1572.441827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.441827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.019614 (E_RNA) where: Base-Base interactions energy: -850.604 where: short stacking energy: -407.497 Base-Backbone interact. energy: -2.941 local terms energy: -542.474462 where: bonds (distance) C4'-P energy: -123.711 bonds (distance) P-C4' energy: -124.172 flat angles C4'-P-C4' energy: -124.626 flat angles P-C4'-P energy: -74.743 tors. eta vs tors. theta energy: -95.223 Dist. restrs. and SS energy: -176.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1296.737220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.737220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.605184 (E_RNA) where: Base-Base interactions energy: -631.615 where: short stacking energy: -280.051 Base-Backbone interact. energy: -1.777 local terms energy: -490.212769 where: bonds (distance) C4'-P energy: -119.890 bonds (distance) P-C4' energy: -133.818 flat angles C4'-P-C4' energy: -132.073 flat angles P-C4'-P energy: -73.695 tors. eta vs tors. theta energy: -30.737 Dist. restrs. and SS energy: -173.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1262.868588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.868588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.348814 (E_RNA) where: Base-Base interactions energy: -625.235 where: short stacking energy: -265.638 Base-Backbone interact. energy: -1.527 local terms energy: -450.586996 where: bonds (distance) C4'-P energy: -100.433 bonds (distance) P-C4' energy: -122.805 flat angles C4'-P-C4' energy: -113.014 flat angles P-C4'-P energy: -74.261 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: -185.520 (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: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1170.485347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.485347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.214772 (E_RNA) where: Base-Base interactions energy: -613.010 where: short stacking energy: -247.890 Base-Backbone interact. energy: -6.498 local terms energy: -370.707119 where: bonds (distance) C4'-P energy: -81.291 bonds (distance) P-C4' energy: -115.278 flat angles C4'-P-C4' energy: -103.239 flat angles P-C4'-P energy: -65.891 tors. eta vs tors. theta energy: -5.008 Dist. restrs. and SS energy: -180.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -2503.579343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.579343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.463569 (E_RNA) where: Base-Base interactions energy: -1549.792 where: short stacking energy: -747.930 Base-Backbone interact. energy: -1.855 local terms energy: -781.816863 where: bonds (distance) C4'-P energy: -120.715 bonds (distance) P-C4' energy: -151.469 flat angles C4'-P-C4' energy: -170.170 flat angles P-C4'-P energy: -96.940 tors. eta vs tors. theta energy: -242.524 Dist. restrs. and SS energy: -170.116 (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: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -2284.280483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.280483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.395799 (E_RNA) where: Base-Base interactions energy: -1354.033 where: short stacking energy: -662.928 Base-Backbone interact. energy: -2.539 local terms energy: -755.823711 where: bonds (distance) C4'-P energy: -148.163 bonds (distance) P-C4' energy: -139.889 flat angles C4'-P-C4' energy: -151.960 flat angles P-C4'-P energy: -115.395 tors. eta vs tors. theta energy: -200.418 Dist. restrs. and SS energy: -171.885 (S_DIST_RNA) chem. 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: -2236.307405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.307405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.031874 (E_RNA) where: Base-Base interactions energy: -1333.183 where: short stacking energy: -646.131 Base-Backbone interact. energy: -1.517 local terms energy: -733.331794 where: bonds (distance) C4'-P energy: -143.740 bonds (distance) P-C4' energy: -139.247 flat angles C4'-P-C4' energy: -151.126 flat angles P-C4'-P energy: -100.095 tors. eta vs tors. theta energy: -199.122 Dist. restrs. and SS energy: -168.276 (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: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -2117.950686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.950686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.572607 (E_RNA) where: Base-Base interactions energy: -1269.571 where: short stacking energy: -554.773 Base-Backbone interact. energy: -2.506 local terms energy: -667.495996 where: bonds (distance) C4'-P energy: -119.683 bonds (distance) P-C4' energy: -145.372 flat angles C4'-P-C4' energy: -153.754 flat angles P-C4'-P energy: -93.195 tors. eta vs tors. theta energy: -155.492 Dist. restrs. and SS energy: -178.378 (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: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1869.540678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.540678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.051572 (E_RNA) where: Base-Base interactions energy: -1079.116 where: short stacking energy: -504.533 Base-Backbone interact. energy: -0.801 local terms energy: -607.135198 where: bonds (distance) C4'-P energy: -129.439 bonds (distance) P-C4' energy: -133.238 flat angles C4'-P-C4' energy: -140.697 flat angles P-C4'-P energy: -77.517 tors. eta vs tors. theta energy: -126.244 Dist. restrs. and SS energy: -182.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1694.372795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.372795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.987429 (E_RNA) where: Base-Base interactions energy: -946.557 where: short stacking energy: -442.123 Base-Backbone interact. energy: 1.426 local terms energy: -579.856074 where: bonds (distance) C4'-P energy: -130.923 bonds (distance) P-C4' energy: -133.007 flat angles C4'-P-C4' energy: -136.682 flat angles P-C4'-P energy: -69.257 tors. eta vs tors. theta energy: -109.988 Dist. restrs. and SS energy: -169.385 (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: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1589.997722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.997722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.023566 (E_RNA) where: Base-Base interactions energy: -856.135 where: short stacking energy: -383.580 Base-Backbone interact. energy: -0.394 local terms energy: -549.495288 where: bonds (distance) C4'-P energy: -121.035 bonds (distance) P-C4' energy: -124.297 flat angles C4'-P-C4' energy: -139.127 flat angles P-C4'-P energy: -78.323 tors. eta vs tors. theta energy: -86.713 Dist. restrs. and SS energy: -183.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1280.278193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.278193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.771837 (E_RNA) where: Base-Base interactions energy: -634.433 where: short stacking energy: -268.514 Base-Backbone interact. energy: 3.846 local terms energy: -469.184052 where: bonds (distance) C4'-P energy: -120.613 bonds (distance) P-C4' energy: -129.655 flat angles C4'-P-C4' energy: -114.221 flat angles P-C4'-P energy: -66.381 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: -180.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1269.865756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.865756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.912784 (E_RNA) where: Base-Base interactions energy: -632.258 where: short stacking energy: -299.028 Base-Backbone interact. energy: 2.470 local terms energy: -459.124715 where: bonds (distance) C4'-P energy: -126.410 bonds (distance) P-C4' energy: -100.706 flat angles C4'-P-C4' energy: -121.870 flat angles P-C4'-P energy: -72.029 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: -180.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1192.987681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.987681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.813153 (E_RNA) where: Base-Base interactions energy: -616.931 where: short stacking energy: -296.507 Base-Backbone interact. energy: 10.702 local terms energy: -408.584120 where: bonds (distance) C4'-P energy: -114.466 bonds (distance) P-C4' energy: -109.058 flat angles C4'-P-C4' energy: -76.540 flat angles P-C4'-P energy: -75.352 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: -178.175 (S_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: 299 Temperature: 0.900000 Total energy: -2519.996456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.996456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.411425 (E_RNA) where: Base-Base interactions energy: -1548.302 where: short stacking energy: -748.135 Base-Backbone interact. energy: -0.892 local terms energy: -803.217736 where: bonds (distance) C4'-P energy: -142.230 bonds (distance) P-C4' energy: -150.352 flat angles C4'-P-C4' energy: -172.243 flat angles P-C4'-P energy: -95.135 tors. eta vs tors. theta energy: -243.258 Dist. restrs. and SS energy: -167.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -2349.402888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.402888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.524454 (E_RNA) where: Base-Base interactions energy: -1438.921 where: short stacking energy: -686.386 Base-Backbone interact. energy: -2.020 local terms energy: -740.583076 where: bonds (distance) C4'-P energy: -135.519 bonds (distance) P-C4' energy: -125.962 flat angles C4'-P-C4' energy: -162.906 flat angles P-C4'-P energy: -105.587 tors. eta vs tors. theta energy: -210.609 Dist. restrs. and SS energy: -167.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -2289.079853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.079853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.301498 (E_RNA) where: Base-Base interactions energy: -1399.738 where: short stacking energy: -666.999 Base-Backbone interact. energy: 1.798 local terms energy: -720.362166 where: bonds (distance) C4'-P energy: -122.430 bonds (distance) P-C4' energy: -137.504 flat angles C4'-P-C4' energy: -163.571 flat angles P-C4'-P energy: -98.869 tors. eta vs tors. theta energy: -197.988 Dist. restrs. and SS energy: -170.778 (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: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -2118.755316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.755316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.223343 (E_RNA) where: Base-Base interactions energy: -1286.656 where: short stacking energy: -569.398 Base-Backbone interact. energy: -7.309 local terms energy: -645.258602 where: bonds (distance) C4'-P energy: -133.924 bonds (distance) P-C4' energy: -131.301 flat angles C4'-P-C4' energy: -134.411 flat angles P-C4'-P energy: -94.327 tors. eta vs tors. theta energy: -151.296 Dist. restrs. and SS energy: -179.532 (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: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1915.190482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.190482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.009186 (E_RNA) where: Base-Base interactions energy: -1086.029 where: short stacking energy: -521.259 Base-Backbone interact. energy: 1.680 local terms energy: -654.659910 where: bonds (distance) C4'-P energy: -132.737 bonds (distance) P-C4' energy: -145.202 flat angles C4'-P-C4' energy: -141.321 flat angles P-C4'-P energy: -100.223 tors. eta vs tors. theta energy: -135.177 Dist. restrs. and SS energy: -176.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1715.569066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.569066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.508496 (E_RNA) where: Base-Base interactions energy: -968.157 where: short stacking energy: -451.936 Base-Backbone interact. energy: -0.663 local terms energy: -557.689095 where: bonds (distance) C4'-P energy: -103.620 bonds (distance) P-C4' energy: -127.610 flat angles C4'-P-C4' energy: -137.963 flat angles P-C4'-P energy: -85.068 tors. eta vs tors. theta energy: -103.428 Dist. restrs. and SS energy: -189.061 (S_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: 299 Temperature: 1.200000 Total energy: -1580.718659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.718659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.541794 (E_RNA) where: Base-Base interactions energy: -874.537 where: short stacking energy: -392.712 Base-Backbone interact. energy: -2.922 local terms energy: -524.083702 where: bonds (distance) C4'-P energy: -106.133 bonds (distance) P-C4' energy: -132.641 flat angles C4'-P-C4' energy: -117.155 flat angles P-C4'-P energy: -74.308 tors. eta vs tors. theta energy: -93.846 Dist. restrs. and SS energy: -179.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1280.275304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.275304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.649857 (E_RNA) where: Base-Base interactions energy: -617.016 where: short stacking energy: -266.585 Base-Backbone interact. energy: 1.784 local terms energy: -480.418371 where: bonds (distance) C4'-P energy: -125.970 bonds (distance) P-C4' energy: -123.388 flat angles C4'-P-C4' energy: -122.567 flat angles P-C4'-P energy: -73.229 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: -184.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1234.419391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.419391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.500513 (E_RNA) where: Base-Base interactions energy: -610.028 where: short stacking energy: -289.820 Base-Backbone interact. energy: -0.712 local terms energy: -453.760800 where: bonds (distance) C4'-P energy: -101.347 bonds (distance) P-C4' energy: -124.390 flat angles C4'-P-C4' energy: -102.770 flat angles P-C4'-P energy: -70.042 tors. eta vs tors. theta energy: -55.212 Dist. restrs. and SS energy: -169.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1207.970007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.970007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.792305 (E_RNA) where: Base-Base interactions energy: -587.439 where: short stacking energy: -285.314 Base-Backbone interact. energy: 7.975 local terms energy: -455.328184 where: bonds (distance) C4'-P energy: -128.429 bonds (distance) P-C4' energy: -113.435 flat angles C4'-P-C4' energy: -114.513 flat angles P-C4'-P energy: -73.780 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: -173.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -2506.249551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.249551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.298634 (E_RNA) where: Base-Base interactions energy: -1558.553 where: short stacking energy: -756.329 Base-Backbone interact. energy: -3.336 local terms energy: -765.410243 where: bonds (distance) C4'-P energy: -132.875 bonds (distance) P-C4' energy: -148.070 flat angles C4'-P-C4' energy: -160.027 flat angles P-C4'-P energy: -99.408 tors. eta vs tors. theta energy: -225.031 Dist. restrs. and SS energy: -178.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -2390.141897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.141897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.702434 (E_RNA) where: Base-Base interactions energy: -1456.914 where: short stacking energy: -702.694 Base-Backbone interact. energy: -0.560 local terms energy: -767.228773 where: bonds (distance) C4'-P energy: -146.402 bonds (distance) P-C4' energy: -130.719 flat angles C4'-P-C4' energy: -167.133 flat angles P-C4'-P energy: -96.611 tors. eta vs tors. theta energy: -226.364 Dist. restrs. and SS energy: -165.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -2257.949235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.949235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.440257 (E_RNA) where: Base-Base interactions energy: -1361.009 where: short stacking energy: -645.604 Base-Backbone interact. energy: -2.062 local terms energy: -720.369217 where: bonds (distance) C4'-P energy: -136.589 bonds (distance) P-C4' energy: -144.612 flat angles C4'-P-C4' energy: -151.440 flat angles P-C4'-P energy: -98.752 tors. eta vs tors. theta energy: -188.976 Dist. restrs. and SS energy: -174.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -2129.578548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.578548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.499490 (E_RNA) where: Base-Base interactions energy: -1304.364 where: short stacking energy: -576.042 Base-Backbone interact. energy: -1.458 local terms energy: -641.678017 where: bonds (distance) C4'-P energy: -131.240 bonds (distance) P-C4' energy: -133.376 flat angles C4'-P-C4' energy: -133.690 flat angles P-C4'-P energy: -86.548 tors. eta vs tors. theta energy: -156.824 Dist. restrs. and SS energy: -182.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1885.851908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.851908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.136586 (E_RNA) where: Base-Base interactions energy: -1087.088 where: short stacking energy: -517.567 Base-Backbone interact. energy: -1.261 local terms energy: -614.788000 where: bonds (distance) C4'-P energy: -105.706 bonds (distance) P-C4' energy: -131.171 flat angles C4'-P-C4' energy: -133.687 flat angles P-C4'-P energy: -101.960 tors. eta vs tors. theta energy: -142.264 Dist. restrs. and SS energy: -182.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1720.457219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.457219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.786440 (E_RNA) where: Base-Base interactions energy: -937.375 where: short stacking energy: -434.955 Base-Backbone interact. energy: -4.943 local terms energy: -593.468811 where: bonds (distance) C4'-P energy: -122.246 bonds (distance) P-C4' energy: -133.621 flat angles C4'-P-C4' energy: -143.150 flat angles P-C4'-P energy: -96.661 tors. eta vs tors. theta energy: -97.791 Dist. restrs. and SS energy: -184.671 (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: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1503.000684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.000684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.640301 (E_RNA) where: Base-Base interactions energy: -815.803 where: short stacking energy: -374.927 Base-Backbone interact. energy: 2.503 local terms energy: -516.340994 where: bonds (distance) C4'-P energy: -131.384 bonds (distance) P-C4' energy: -122.802 flat angles C4'-P-C4' energy: -120.393 flat angles P-C4'-P energy: -68.048 tors. eta vs tors. theta energy: -73.714 Dist. restrs. and SS energy: -173.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1369.049880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.049880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.542902 (E_RNA) where: Base-Base interactions energy: -714.565 where: short stacking energy: -328.228 Base-Backbone interact. energy: 10.956 local terms energy: -489.933896 where: bonds (distance) C4'-P energy: -124.625 bonds (distance) P-C4' energy: -136.185 flat angles C4'-P-C4' energy: -111.435 flat angles P-C4'-P energy: -52.286 tors. eta vs tors. theta energy: -65.403 Dist. restrs. and SS energy: -175.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1217.871585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.871585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.838692 (E_RNA) where: Base-Base interactions energy: -594.318 where: short stacking energy: -279.347 Base-Backbone interact. energy: 1.948 local terms energy: -451.468823 where: bonds (distance) C4'-P energy: -115.512 bonds (distance) P-C4' energy: -121.091 flat angles C4'-P-C4' energy: -127.365 flat angles P-C4'-P energy: -59.146 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: -174.033 (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: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1227.861159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.861159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.061840 (E_RNA) where: Base-Base interactions energy: -582.924 where: short stacking energy: -237.585 Base-Backbone interact. energy: 6.004 local terms energy: -465.142056 where: bonds (distance) C4'-P energy: -116.693 bonds (distance) P-C4' energy: -120.361 flat angles C4'-P-C4' energy: -122.429 flat angles P-C4'-P energy: -78.944 tors. eta vs tors. theta energy: -26.715 Dist. restrs. and SS energy: -185.799 (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: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -2503.117769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.117769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.433289 (E_RNA) where: Base-Base interactions energy: -1506.244 where: short stacking energy: -728.894 Base-Backbone interact. energy: -4.414 local terms energy: -818.775967 where: bonds (distance) C4'-P energy: -138.327 bonds (distance) P-C4' energy: -154.989 flat angles C4'-P-C4' energy: -172.099 flat angles P-C4'-P energy: -115.220 tors. eta vs tors. theta energy: -238.140 Dist. restrs. and SS energy: -173.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -2327.176306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.176306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.003276 (E_RNA) where: Base-Base interactions energy: -1406.794 where: short stacking energy: -667.670 Base-Backbone interact. energy: -1.714 local terms energy: -752.495670 where: bonds (distance) C4'-P energy: -132.059 bonds (distance) P-C4' energy: -155.235 flat angles C4'-P-C4' energy: -154.957 flat angles P-C4'-P energy: -105.400 tors. eta vs tors. theta energy: -204.844 Dist. restrs. and SS energy: -166.173 (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: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -2271.506886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.506886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.088788 (E_RNA) where: Base-Base interactions energy: -1362.458 where: short stacking energy: -633.933 Base-Backbone interact. energy: -2.544 local terms energy: -737.086577 where: bonds (distance) C4'-P energy: -145.835 bonds (distance) P-C4' energy: -129.199 flat angles C4'-P-C4' energy: -171.896 flat angles P-C4'-P energy: -101.047 tors. eta vs tors. theta energy: -189.109 Dist. restrs. and SS energy: -169.418 (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: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -2155.625548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.625548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.497684 (E_RNA) where: Base-Base interactions energy: -1312.705 where: short stacking energy: -576.231 Base-Backbone interact. energy: -2.355 local terms energy: -662.438091 where: bonds (distance) C4'-P energy: -132.423 bonds (distance) P-C4' energy: -126.117 flat angles C4'-P-C4' energy: -131.340 flat angles P-C4'-P energy: -106.056 tors. eta vs tors. theta energy: -166.502 Dist. restrs. and SS energy: -178.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1910.824869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.824869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.965274 (E_RNA) where: Base-Base interactions energy: -1097.012 where: short stacking energy: -501.499 Base-Backbone interact. energy: 1.070 local terms energy: -633.022750 where: bonds (distance) C4'-P energy: -131.028 bonds (distance) P-C4' energy: -149.028 flat angles C4'-P-C4' energy: -137.592 flat angles P-C4'-P energy: -87.250 tors. eta vs tors. theta energy: -128.126 Dist. restrs. and SS energy: -181.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1689.685541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.685541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.970370 (E_RNA) where: Base-Base interactions energy: -956.704 where: short stacking energy: -434.796 Base-Backbone interact. energy: -2.014 local terms energy: -543.252685 where: bonds (distance) C4'-P energy: -106.456 bonds (distance) P-C4' energy: -140.709 flat angles C4'-P-C4' energy: -130.295 flat angles P-C4'-P energy: -61.766 tors. eta vs tors. theta energy: -104.027 Dist. restrs. and SS energy: -187.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1537.475250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.475250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.659981 (E_RNA) where: Base-Base interactions energy: -867.475 where: short stacking energy: -385.537 Base-Backbone interact. energy: 2.090 local terms energy: -492.275250 where: bonds (distance) C4'-P energy: -126.801 bonds (distance) P-C4' energy: -110.883 flat angles C4'-P-C4' energy: -111.020 flat angles P-C4'-P energy: -70.482 tors. eta vs tors. theta energy: -73.089 Dist. restrs. and SS energy: -179.815 (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: 301 Temperature: 1.250000 Total energy: -1331.779034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.779034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.450642 (E_RNA) where: Base-Base interactions energy: -686.451 where: short stacking energy: -319.861 Base-Backbone interact. energy: 7.528 local terms energy: -476.527993 where: bonds (distance) C4'-P energy: -119.442 bonds (distance) P-C4' energy: -113.989 flat angles C4'-P-C4' energy: -112.970 flat angles P-C4'-P energy: -68.214 tors. eta vs tors. theta energy: -61.913 Dist. restrs. and SS energy: -176.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1256.257197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.257197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.140490 (E_RNA) where: Base-Base interactions energy: -653.597 where: short stacking energy: -305.421 Base-Backbone interact. energy: 7.104 local terms energy: -427.647660 where: bonds (distance) C4'-P energy: -120.267 bonds (distance) P-C4' energy: -88.569 flat angles C4'-P-C4' energy: -108.194 flat angles P-C4'-P energy: -72.053 tors. eta vs tors. theta energy: -38.565 Dist. restrs. and SS energy: -182.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1235.297415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.297415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.233992 (E_RNA) where: Base-Base interactions energy: -608.822 where: short stacking energy: -267.942 Base-Backbone interact. energy: 0.553 local terms energy: -446.964538 where: bonds (distance) C4'-P energy: -125.180 bonds (distance) P-C4' energy: -140.076 flat angles C4'-P-C4' energy: -102.261 flat angles P-C4'-P energy: -55.925 tors. eta vs tors. theta energy: -23.523 Dist. restrs. and SS energy: -180.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -2497.262548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.262548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.967185 (E_RNA) where: Base-Base interactions energy: -1489.642 where: short stacking energy: -739.579 Base-Backbone interact. energy: -2.537 local terms energy: -831.787987 where: bonds (distance) C4'-P energy: -157.424 bonds (distance) P-C4' energy: -148.402 flat angles C4'-P-C4' energy: -171.787 flat angles P-C4'-P energy: -114.744 tors. eta vs tors. theta energy: -239.431 Dist. restrs. and SS energy: -173.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -2377.163548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.163548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.782428 (E_RNA) where: Base-Base interactions energy: -1446.348 where: short stacking energy: -697.919 Base-Backbone interact. energy: -0.524 local terms energy: -759.910789 where: bonds (distance) C4'-P energy: -134.172 bonds (distance) P-C4' energy: -142.645 flat angles C4'-P-C4' energy: -160.751 flat angles P-C4'-P energy: -108.991 tors. eta vs tors. theta energy: -213.352 Dist. restrs. and SS energy: -170.381 (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: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -2246.296216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.296216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.666881 (E_RNA) where: Base-Base interactions energy: -1326.259 where: short stacking energy: -622.878 Base-Backbone interact. energy: -2.722 local terms energy: -744.685865 where: bonds (distance) C4'-P energy: -141.320 bonds (distance) P-C4' energy: -147.917 flat angles C4'-P-C4' energy: -156.785 flat angles P-C4'-P energy: -110.028 tors. eta vs tors. theta energy: -188.635 Dist. restrs. and SS energy: -172.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -2085.112822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.112822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.870886 (E_RNA) where: Base-Base interactions energy: -1245.712 where: short stacking energy: -528.722 Base-Backbone interact. energy: -2.666 local terms energy: -655.493364 where: bonds (distance) C4'-P energy: -143.605 bonds (distance) P-C4' energy: -140.101 flat angles C4'-P-C4' energy: -143.445 flat angles P-C4'-P energy: -75.031 tors. eta vs tors. theta energy: -153.311 Dist. restrs. and SS energy: -181.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1907.059528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.059528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.857152 (E_RNA) where: Base-Base interactions energy: -1110.359 where: short stacking energy: -509.679 Base-Backbone interact. energy: -0.701 local terms energy: -626.797187 where: bonds (distance) C4'-P energy: -128.924 bonds (distance) P-C4' energy: -148.675 flat angles C4'-P-C4' energy: -141.392 flat angles P-C4'-P energy: -81.705 tors. eta vs tors. theta energy: -126.101 Dist. restrs. and SS energy: -169.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1698.394564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.394564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.666261 (E_RNA) where: Base-Base interactions energy: -934.794 where: short stacking energy: -443.760 Base-Backbone interact. energy: 0.707 local terms energy: -580.578708 where: bonds (distance) C4'-P energy: -126.860 bonds (distance) P-C4' energy: -116.938 flat angles C4'-P-C4' energy: -146.681 flat angles P-C4'-P energy: -76.232 tors. eta vs tors. theta energy: -113.867 Dist. restrs. and SS energy: -183.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1611.065652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.065652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.518467 (E_RNA) where: Base-Base interactions energy: -906.072 where: short stacking energy: -418.030 Base-Backbone interact. energy: -0.528 local terms energy: -513.918578 where: bonds (distance) C4'-P energy: -108.834 bonds (distance) P-C4' energy: -119.944 flat angles C4'-P-C4' energy: -124.872 flat angles P-C4'-P energy: -78.091 tors. eta vs tors. theta energy: -82.178 Dist. restrs. and SS energy: -190.547 (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: 302 Temperature: 1.250000 Total energy: -1352.226346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.226346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.156386 (E_RNA) where: Base-Base interactions energy: -682.890 where: short stacking energy: -332.872 Base-Backbone interact. energy: 1.943 local terms energy: -496.210022 where: bonds (distance) C4'-P energy: -119.803 bonds (distance) P-C4' energy: -122.117 flat angles C4'-P-C4' energy: -102.481 flat angles P-C4'-P energy: -88.827 tors. eta vs tors. theta energy: -62.982 Dist. restrs. and SS energy: -175.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1218.999731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.999731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.541085 (E_RNA) where: Base-Base interactions energy: -623.278 where: short stacking energy: -275.141 Base-Backbone interact. energy: 2.672 local terms energy: -426.935451 where: bonds (distance) C4'-P energy: -114.569 bonds (distance) P-C4' energy: -116.171 flat angles C4'-P-C4' energy: -94.637 flat angles P-C4'-P energy: -66.811 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: -171.459 (S_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: 302 Temperature: 1.350000 Total energy: -1263.212292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.212292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.254339 (E_RNA) where: Base-Base interactions energy: -619.149 where: short stacking energy: -304.280 Base-Backbone interact. energy: 3.958 local terms energy: -463.062632 where: bonds (distance) C4'-P energy: -107.437 bonds (distance) P-C4' energy: -121.479 flat angles C4'-P-C4' energy: -115.231 flat angles P-C4'-P energy: -73.862 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: -184.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -2541.195036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.195036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.099100 (E_RNA) where: Base-Base interactions energy: -1558.977 where: short stacking energy: -760.733 Base-Backbone interact. energy: -0.885 local terms energy: -804.237125 where: bonds (distance) C4'-P energy: -140.948 bonds (distance) P-C4' energy: -142.919 flat angles C4'-P-C4' energy: -173.174 flat angles P-C4'-P energy: -110.535 tors. eta vs tors. theta energy: -236.662 Dist. restrs. and SS energy: -177.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -2399.299125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.299125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.743669 (E_RNA) where: Base-Base interactions energy: -1461.658 where: short stacking energy: -683.476 Base-Backbone interact. energy: -2.307 local terms energy: -763.778785 where: bonds (distance) C4'-P energy: -145.669 bonds (distance) P-C4' energy: -152.621 flat angles C4'-P-C4' energy: -152.751 flat angles P-C4'-P energy: -106.947 tors. eta vs tors. theta energy: -205.792 Dist. restrs. and SS energy: -171.555 (S_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: 303 Temperature: 1.000000 Total energy: -2247.214553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.214553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.018999 (E_RNA) where: Base-Base interactions energy: -1322.048 where: short stacking energy: -629.551 Base-Backbone interact. energy: 5.648 local terms energy: -762.619551 where: bonds (distance) C4'-P energy: -130.491 bonds (distance) P-C4' energy: -153.923 flat angles C4'-P-C4' energy: -168.293 flat angles P-C4'-P energy: -106.555 tors. eta vs tors. theta energy: -203.357 Dist. restrs. and SS energy: -168.196 (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: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -2143.430089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.430089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.505234 (E_RNA) where: Base-Base interactions energy: -1272.523 where: short stacking energy: -558.636 Base-Backbone interact. energy: 1.326 local terms energy: -691.307917 where: bonds (distance) C4'-P energy: -124.056 bonds (distance) P-C4' energy: -127.405 flat angles C4'-P-C4' energy: -158.190 flat angles P-C4'-P energy: -107.904 tors. eta vs tors. theta energy: -173.753 Dist. restrs. and SS energy: -180.925 (S_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: 303 Temperature: 1.100000 Total energy: -1921.238944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.238944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.486438 (E_RNA) where: Base-Base interactions energy: -1112.238 where: short stacking energy: -506.052 Base-Backbone interact. energy: -0.117 local terms energy: -632.130790 where: bonds (distance) C4'-P energy: -123.389 bonds (distance) P-C4' energy: -138.855 flat angles C4'-P-C4' energy: -142.564 flat angles P-C4'-P energy: -98.481 tors. eta vs tors. theta energy: -128.842 Dist. restrs. and SS energy: -176.753 (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: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1663.715624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.715624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.046512 (E_RNA) where: Base-Base interactions energy: -914.001 where: short stacking energy: -405.358 Base-Backbone interact. energy: 0.653 local terms energy: -563.699102 where: bonds (distance) C4'-P energy: -141.050 bonds (distance) P-C4' energy: -133.652 flat angles C4'-P-C4' energy: -122.046 flat angles P-C4'-P energy: -80.133 tors. eta vs tors. theta energy: -86.817 Dist. restrs. and SS energy: -186.669 (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: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1499.770547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.770547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.845253 (E_RNA) where: Base-Base interactions energy: -815.312 where: short stacking energy: -388.054 Base-Backbone interact. energy: 1.844 local terms energy: -504.376991 where: bonds (distance) C4'-P energy: -120.868 bonds (distance) P-C4' energy: -129.367 flat angles C4'-P-C4' energy: -114.257 flat angles P-C4'-P energy: -67.765 tors. eta vs tors. theta energy: -72.120 Dist. restrs. and SS energy: -181.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1296.971600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.971600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.793930 (E_RNA) where: Base-Base interactions energy: -646.300 where: short stacking energy: -303.040 Base-Backbone interact. energy: 1.708 local terms energy: -475.202117 where: bonds (distance) C4'-P energy: -111.065 bonds (distance) P-C4' energy: -113.401 flat angles C4'-P-C4' energy: -124.630 flat angles P-C4'-P energy: -77.134 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: -177.178 (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: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1264.882142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.882142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.778652 (E_RNA) where: Base-Base interactions energy: -662.556 where: short stacking energy: -299.534 Base-Backbone interact. energy: -2.041 local terms energy: -421.181949 where: bonds (distance) C4'-P energy: -105.283 bonds (distance) P-C4' energy: -117.173 flat angles C4'-P-C4' energy: -114.233 flat angles P-C4'-P energy: -55.336 tors. eta vs tors. theta energy: -29.157 Dist. restrs. and SS energy: -179.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1154.637123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.637123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.710929 (E_RNA) where: Base-Base interactions energy: -579.762 where: short stacking energy: -244.034 Base-Backbone interact. energy: -1.567 local terms energy: -399.381665 where: bonds (distance) C4'-P energy: -117.882 bonds (distance) P-C4' energy: -121.777 flat angles C4'-P-C4' energy: -104.509 flat angles P-C4'-P energy: -45.505 tors. eta vs tors. theta energy: -9.708 Dist. restrs. and SS energy: -173.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -2530.740569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.740569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.708841 (E_RNA) where: Base-Base interactions energy: -1537.500 where: short stacking energy: -745.492 Base-Backbone interact. energy: -2.576 local terms energy: -816.633444 where: bonds (distance) C4'-P energy: -144.788 bonds (distance) P-C4' energy: -147.987 flat angles C4'-P-C4' energy: -163.935 flat angles P-C4'-P energy: -125.924 tors. eta vs tors. theta energy: -234.000 Dist. restrs. and SS energy: -174.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -2396.049545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.049545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.210443 (E_RNA) where: Base-Base interactions energy: -1439.827 where: short stacking energy: -673.498 Base-Backbone interact. energy: 1.840 local terms energy: -789.223286 where: bonds (distance) C4'-P energy: -156.815 bonds (distance) P-C4' energy: -145.057 flat angles C4'-P-C4' energy: -166.275 flat angles P-C4'-P energy: -112.321 tors. eta vs tors. theta energy: -208.756 Dist. restrs. and SS energy: -168.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -2243.689915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.689915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.347276 (E_RNA) where: Base-Base interactions energy: -1329.704 where: short stacking energy: -635.587 Base-Backbone interact. energy: -2.913 local terms energy: -737.730809 where: bonds (distance) C4'-P energy: -134.456 bonds (distance) P-C4' energy: -130.593 flat angles C4'-P-C4' energy: -158.265 flat angles P-C4'-P energy: -113.535 tors. eta vs tors. theta energy: -200.882 Dist. restrs. and SS energy: -173.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -2091.248535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.248535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.953711 (E_RNA) where: Base-Base interactions energy: -1236.711 where: short stacking energy: -549.709 Base-Backbone interact. energy: -5.206 local terms energy: -670.036835 where: bonds (distance) C4'-P energy: -145.679 bonds (distance) P-C4' energy: -132.387 flat angles C4'-P-C4' energy: -140.791 flat angles P-C4'-P energy: -91.336 tors. eta vs tors. theta energy: -159.844 Dist. restrs. and SS energy: -179.295 (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: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1905.595933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.595933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.898814 (E_RNA) where: Base-Base interactions energy: -1075.615 where: short stacking energy: -522.157 Base-Backbone interact. energy: -3.045 local terms energy: -658.238590 where: bonds (distance) C4'-P energy: -144.213 bonds (distance) P-C4' energy: -124.547 flat angles C4'-P-C4' energy: -139.146 flat angles P-C4'-P energy: -104.784 tors. eta vs tors. theta energy: -145.548 Dist. restrs. and SS energy: -168.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1643.721700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.721700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.769767 (E_RNA) where: Base-Base interactions energy: -891.694 where: short stacking energy: -433.304 Base-Backbone interact. energy: -0.260 local terms energy: -557.815692 where: bonds (distance) C4'-P energy: -124.545 bonds (distance) P-C4' energy: -131.309 flat angles C4'-P-C4' energy: -131.643 flat angles P-C4'-P energy: -74.452 tors. eta vs tors. theta energy: -95.866 Dist. restrs. and SS energy: -193.952 (S_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: 304 Temperature: 1.200000 Total energy: -1548.966926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.966926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.322904 (E_RNA) where: Base-Base interactions energy: -833.931 where: short stacking energy: -386.809 Base-Backbone interact. energy: 1.031 local terms energy: -544.422493 where: bonds (distance) C4'-P energy: -122.661 bonds (distance) P-C4' energy: -127.834 flat angles C4'-P-C4' energy: -134.150 flat angles P-C4'-P energy: -87.899 tors. eta vs tors. theta energy: -71.878 Dist. restrs. and SS energy: -171.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1341.196044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.196044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.843969 (E_RNA) where: Base-Base interactions energy: -665.806 where: short stacking energy: -300.455 Base-Backbone interact. energy: -1.374 local terms energy: -484.663919 where: bonds (distance) C4'-P energy: -118.228 bonds (distance) P-C4' energy: -136.386 flat angles C4'-P-C4' energy: -130.817 flat angles P-C4'-P energy: -72.820 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: -189.352 (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: 304 Temperature: 1.300000 Total energy: -1267.722054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.722054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.231307 (E_RNA) where: Base-Base interactions energy: -654.808 where: short stacking energy: -278.171 Base-Backbone interact. energy: 1.321 local terms energy: -427.744350 where: bonds (distance) C4'-P energy: -113.501 bonds (distance) P-C4' energy: -123.139 flat angles C4'-P-C4' energy: -116.637 flat angles P-C4'-P energy: -47.513 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: -186.491 (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: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1156.730608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.730608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.938207 (E_RNA) where: Base-Base interactions energy: -557.878 where: short stacking energy: -247.697 Base-Backbone interact. energy: -0.057 local terms energy: -426.003655 where: bonds (distance) C4'-P energy: -115.984 bonds (distance) P-C4' energy: -108.970 flat angles C4'-P-C4' energy: -116.127 flat angles P-C4'-P energy: -75.312 tors. eta vs tors. theta energy: -9.611 Dist. restrs. and SS energy: -172.792 (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: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -2486.010823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.010823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.104561 (E_RNA) where: Base-Base interactions energy: -1515.570 where: short stacking energy: -718.747 Base-Backbone interact. energy: -1.585 local terms energy: -793.949934 where: bonds (distance) C4'-P energy: -144.640 bonds (distance) P-C4' energy: -142.250 flat angles C4'-P-C4' energy: -166.558 flat angles P-C4'-P energy: -112.214 tors. eta vs tors. theta energy: -228.289 Dist. restrs. and SS energy: -174.906 (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: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -2427.898855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.898855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.345021 (E_RNA) where: Base-Base interactions energy: -1498.509 where: short stacking energy: -696.169 Base-Backbone interact. energy: -1.158 local terms energy: -756.678613 where: bonds (distance) C4'-P energy: -145.038 bonds (distance) P-C4' energy: -139.711 flat angles C4'-P-C4' energy: -160.546 flat angles P-C4'-P energy: -97.415 tors. eta vs tors. theta energy: -213.968 Dist. restrs. and SS energy: -171.554 (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: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -2219.615294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.615294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.409676 (E_RNA) where: Base-Base interactions energy: -1342.630 where: short stacking energy: -617.177 Base-Backbone interact. energy: -1.217 local terms energy: -699.563442 where: bonds (distance) C4'-P energy: -144.023 bonds (distance) P-C4' energy: -137.487 flat angles C4'-P-C4' energy: -142.055 flat angles P-C4'-P energy: -104.821 tors. eta vs tors. theta energy: -171.177 Dist. restrs. and SS energy: -176.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -2094.369712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.369712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.932492 (E_RNA) where: Base-Base interactions energy: -1254.027 where: short stacking energy: -564.651 Base-Backbone interact. energy: -0.574 local terms energy: -659.331962 where: bonds (distance) C4'-P energy: -131.530 bonds (distance) P-C4' energy: -136.819 flat angles C4'-P-C4' energy: -148.298 flat angles P-C4'-P energy: -96.192 tors. eta vs tors. theta energy: -146.492 Dist. restrs. and SS energy: -180.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1943.999236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.999236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.971436 (E_RNA) where: Base-Base interactions energy: -1153.230 where: short stacking energy: -551.208 Base-Backbone interact. energy: -3.694 local terms energy: -613.047486 where: bonds (distance) C4'-P energy: -126.557 bonds (distance) P-C4' energy: -124.059 flat angles C4'-P-C4' energy: -141.961 flat angles P-C4'-P energy: -84.715 tors. eta vs tors. theta energy: -135.755 Dist. restrs. and SS energy: -174.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1615.502943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.502943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.316807 (E_RNA) where: Base-Base interactions energy: -899.656 where: short stacking energy: -430.457 Base-Backbone interact. energy: -0.796 local terms energy: -539.865409 where: bonds (distance) C4'-P energy: -124.875 bonds (distance) P-C4' energy: -117.731 flat angles C4'-P-C4' energy: -128.740 flat angles P-C4'-P energy: -85.678 tors. eta vs tors. theta energy: -82.841 Dist. restrs. and SS energy: -175.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1599.461824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.461824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.449618 (E_RNA) where: Base-Base interactions energy: -868.950 where: short stacking energy: -408.242 Base-Backbone interact. energy: 3.704 local terms energy: -544.204083 where: bonds (distance) C4'-P energy: -123.165 bonds (distance) P-C4' energy: -122.880 flat angles C4'-P-C4' energy: -135.169 flat angles P-C4'-P energy: -79.595 tors. eta vs tors. theta energy: -83.395 Dist. restrs. and SS energy: -190.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1428.199426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.199426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.414598 (E_RNA) where: Base-Base interactions energy: -753.634 where: short stacking energy: -383.451 Base-Backbone interact. energy: 0.469 local terms energy: -503.250231 where: bonds (distance) C4'-P energy: -111.761 bonds (distance) P-C4' energy: -140.880 flat angles C4'-P-C4' energy: -118.054 flat angles P-C4'-P energy: -64.112 tors. eta vs tors. theta energy: -68.443 Dist. restrs. and SS energy: -171.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1235.069325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.069325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.872393 (E_RNA) where: Base-Base interactions energy: -636.943 where: short stacking energy: -286.787 Base-Backbone interact. energy: -0.036 local terms energy: -425.892603 where: bonds (distance) C4'-P energy: -108.154 bonds (distance) P-C4' energy: -114.078 flat angles C4'-P-C4' energy: -99.222 flat angles P-C4'-P energy: -76.317 tors. eta vs tors. theta energy: -28.122 Dist. restrs. and SS energy: -172.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1171.957476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.957476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.277162 (E_RNA) where: Base-Base interactions energy: -598.330 where: short stacking energy: -254.751 Base-Backbone interact. energy: -2.055 local terms energy: -388.891906 where: bonds (distance) C4'-P energy: -122.419 bonds (distance) P-C4' energy: -116.326 flat angles C4'-P-C4' energy: -88.609 flat angles P-C4'-P energy: -56.095 tors. eta vs tors. theta energy: -5.444 Dist. restrs. and SS energy: -182.680 (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: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -2493.895617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.895617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.463945 (E_RNA) where: Base-Base interactions energy: -1515.270 where: short stacking energy: -708.290 Base-Backbone interact. energy: -3.257 local terms energy: -798.936918 where: bonds (distance) C4'-P energy: -146.547 bonds (distance) P-C4' energy: -153.796 flat angles C4'-P-C4' energy: -161.600 flat angles P-C4'-P energy: -121.835 tors. eta vs tors. theta energy: -215.159 Dist. restrs. and SS energy: -176.432 (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: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -2390.553310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.553310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.208366 (E_RNA) where: Base-Base interactions energy: -1457.690 where: short stacking energy: -687.318 Base-Backbone interact. energy: -2.021 local terms energy: -757.497077 where: bonds (distance) C4'-P energy: -137.650 bonds (distance) P-C4' energy: -150.552 flat angles C4'-P-C4' energy: -152.678 flat angles P-C4'-P energy: -104.090 tors. eta vs tors. theta energy: -212.527 Dist. restrs. and SS energy: -173.345 (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: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -2245.334229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.334229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.047789 (E_RNA) where: Base-Base interactions energy: -1362.696 where: short stacking energy: -642.843 Base-Backbone interact. energy: -2.189 local terms energy: -702.162634 where: bonds (distance) C4'-P energy: -117.419 bonds (distance) P-C4' energy: -140.992 flat angles C4'-P-C4' energy: -152.166 flat angles P-C4'-P energy: -101.773 tors. eta vs tors. theta energy: -189.813 Dist. restrs. and SS energy: -178.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -2155.034867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.034867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.695875 (E_RNA) where: Base-Base interactions energy: -1310.520 where: short stacking energy: -588.974 Base-Backbone interact. energy: -1.754 local terms energy: -669.422327 where: bonds (distance) C4'-P energy: -123.932 bonds (distance) P-C4' energy: -144.606 flat angles C4'-P-C4' energy: -134.045 flat angles P-C4'-P energy: -98.300 tors. eta vs tors. theta energy: -168.539 Dist. restrs. and SS energy: -173.339 (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: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1907.829396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.829396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.504844 (E_RNA) where: Base-Base interactions energy: -1118.773 where: short stacking energy: -501.563 Base-Backbone interact. energy: -2.307 local terms energy: -603.424743 where: bonds (distance) C4'-P energy: -124.142 bonds (distance) P-C4' energy: -138.682 flat angles C4'-P-C4' energy: -123.666 flat angles P-C4'-P energy: -85.823 tors. eta vs tors. theta energy: -131.111 Dist. restrs. and SS energy: -183.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1604.933218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.933218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.617790 (E_RNA) where: Base-Base interactions energy: -860.644 where: short stacking energy: -379.124 Base-Backbone interact. energy: -0.455 local terms energy: -555.519585 where: bonds (distance) C4'-P energy: -134.606 bonds (distance) P-C4' energy: -120.035 flat angles C4'-P-C4' energy: -129.988 flat angles P-C4'-P energy: -87.444 tors. eta vs tors. theta energy: -83.446 Dist. restrs. and SS energy: -188.315 (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: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1544.458906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.458906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.851847 (E_RNA) where: Base-Base interactions energy: -857.690 where: short stacking energy: -396.301 Base-Backbone interact. energy: 5.663 local terms energy: -510.825492 where: bonds (distance) C4'-P energy: -120.403 bonds (distance) P-C4' energy: -122.086 flat angles C4'-P-C4' energy: -119.793 flat angles P-C4'-P energy: -62.118 tors. eta vs tors. theta energy: -86.425 Dist. restrs. and SS energy: -181.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1352.397982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.397982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.247207 (E_RNA) where: Base-Base interactions energy: -695.190 where: short stacking energy: -309.115 Base-Backbone interact. energy: -4.649 local terms energy: -478.408468 where: bonds (distance) C4'-P energy: -108.530 bonds (distance) P-C4' energy: -126.489 flat angles C4'-P-C4' energy: -110.055 flat angles P-C4'-P energy: -72.615 tors. eta vs tors. theta energy: -60.719 Dist. restrs. and SS energy: -174.151 (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: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1223.673796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.673796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.168895 (E_RNA) where: Base-Base interactions energy: -596.963 where: short stacking energy: -275.837 Base-Backbone interact. energy: -0.627 local terms energy: -442.579078 where: bonds (distance) C4'-P energy: -107.520 bonds (distance) P-C4' energy: -111.485 flat angles C4'-P-C4' energy: -107.265 flat angles P-C4'-P energy: -74.433 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: -183.505 (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: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1141.503554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.503554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.237136 (E_RNA) where: Base-Base interactions energy: -575.132 where: short stacking energy: -251.410 Base-Backbone interact. energy: 2.056 local terms energy: -400.161462 where: bonds (distance) C4'-P energy: -92.780 bonds (distance) P-C4' energy: -113.549 flat angles C4'-P-C4' energy: -105.401 flat angles P-C4'-P energy: -71.366 tors. eta vs tors. theta energy: -17.066 Dist. restrs. and SS energy: -168.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -2537.133273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.133273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.382749 (E_RNA) where: Base-Base interactions energy: -1530.791 where: short stacking energy: -739.982 Base-Backbone interact. energy: -1.085 local terms energy: -825.506806 where: bonds (distance) C4'-P energy: -151.837 bonds (distance) P-C4' energy: -146.748 flat angles C4'-P-C4' energy: -163.851 flat angles P-C4'-P energy: -134.044 tors. eta vs tors. theta energy: -229.028 Dist. restrs. and SS energy: -179.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -2438.584860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.584860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.071651 (E_RNA) where: Base-Base interactions energy: -1494.145 where: short stacking energy: -677.032 Base-Backbone interact. energy: -1.979 local terms energy: -764.948194 where: bonds (distance) C4'-P energy: -134.199 bonds (distance) P-C4' energy: -163.327 flat angles C4'-P-C4' energy: -162.990 flat angles P-C4'-P energy: -101.822 tors. eta vs tors. theta energy: -202.610 Dist. restrs. and SS energy: -177.513 (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: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -2249.000758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.000758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.513706 (E_RNA) where: Base-Base interactions energy: -1355.533 where: short stacking energy: -627.731 Base-Backbone interact. energy: -1.309 local terms energy: -717.671274 where: bonds (distance) C4'-P energy: -136.060 bonds (distance) P-C4' energy: -132.932 flat angles C4'-P-C4' energy: -161.597 flat angles P-C4'-P energy: -99.952 tors. eta vs tors. theta energy: -187.129 Dist. restrs. and SS energy: -174.487 (S_DIST_RNA) chem. 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: -2124.217233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.217233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.834579 (E_RNA) where: Base-Base interactions energy: -1298.004 where: short stacking energy: -578.691 Base-Backbone interact. energy: 4.049 local terms energy: -650.879159 where: bonds (distance) C4'-P energy: -107.811 bonds (distance) P-C4' energy: -136.953 flat angles C4'-P-C4' energy: -156.399 flat angles P-C4'-P energy: -80.842 tors. eta vs tors. theta energy: -168.874 Dist. restrs. and SS energy: -179.383 (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: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1929.146427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.146427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.262739 (E_RNA) where: Base-Base interactions energy: -1117.609 where: short stacking energy: -513.215 Base-Backbone interact. energy: -0.525 local terms energy: -636.128753 where: bonds (distance) C4'-P energy: -122.448 bonds (distance) P-C4' energy: -126.037 flat angles C4'-P-C4' energy: -145.133 flat angles P-C4'-P energy: -98.756 tors. eta vs tors. theta energy: -143.754 Dist. restrs. and SS energy: -174.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1653.829287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.829287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.099141 (E_RNA) where: Base-Base interactions energy: -901.665 where: short stacking energy: -442.759 Base-Backbone interact. energy: 1.272 local terms energy: -574.705267 where: bonds (distance) C4'-P energy: -139.846 bonds (distance) P-C4' energy: -117.513 flat angles C4'-P-C4' energy: -132.615 flat angles P-C4'-P energy: -91.380 tors. eta vs tors. theta energy: -93.351 Dist. restrs. and SS energy: -178.730 (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: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1499.867704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.867704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.685503 (E_RNA) where: Base-Base interactions energy: -831.747 where: short stacking energy: -384.376 Base-Backbone interact. energy: -0.640 local terms energy: -490.299048 where: bonds (distance) C4'-P energy: -102.943 bonds (distance) P-C4' energy: -113.115 flat angles C4'-P-C4' energy: -125.487 flat angles P-C4'-P energy: -80.292 tors. eta vs tors. theta energy: -68.463 Dist. restrs. and SS energy: -177.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1395.332773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.332773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.828415 (E_RNA) where: Base-Base interactions energy: -731.791 where: short stacking energy: -346.143 Base-Backbone interact. energy: 2.053 local terms energy: -486.091341 where: bonds (distance) C4'-P energy: -121.111 bonds (distance) P-C4' energy: -130.766 flat angles C4'-P-C4' energy: -110.435 flat angles P-C4'-P energy: -62.703 tors. eta vs tors. theta energy: -61.076 Dist. restrs. and SS energy: -179.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1228.640341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.640341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.633144 (E_RNA) where: Base-Base interactions energy: -601.793 where: short stacking energy: -272.766 Base-Backbone interact. energy: -2.517 local terms energy: -443.322780 where: bonds (distance) C4'-P energy: -107.027 bonds (distance) P-C4' energy: -138.988 flat angles C4'-P-C4' energy: -112.434 flat angles P-C4'-P energy: -66.539 tors. eta vs tors. theta energy: -18.335 Dist. restrs. and SS energy: -181.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1155.336152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.336152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.425803 (E_RNA) where: Base-Base interactions energy: -593.771 where: short stacking energy: -255.611 Base-Backbone interact. energy: 1.549 local terms energy: -379.203443 where: bonds (distance) C4'-P energy: -117.852 bonds (distance) P-C4' energy: -102.840 flat angles C4'-P-C4' energy: -107.973 flat angles P-C4'-P energy: -58.674 tors. eta vs tors. theta energy: 8.136 Dist. restrs. and SS energy: -183.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -2529.077020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.077020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.587689 (E_RNA) where: Base-Base interactions energy: -1541.554 where: short stacking energy: -761.988 Base-Backbone interact. energy: -1.161 local terms energy: -810.873448 where: bonds (distance) C4'-P energy: -156.525 bonds (distance) P-C4' energy: -137.451 flat angles C4'-P-C4' energy: -167.891 flat angles P-C4'-P energy: -118.801 tors. eta vs tors. theta energy: -230.205 Dist. restrs. and SS energy: -175.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -2418.175302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.175302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.066259 (E_RNA) where: Base-Base interactions energy: -1484.794 where: short stacking energy: -670.905 Base-Backbone interact. energy: -0.858 local terms energy: -763.414399 where: bonds (distance) C4'-P energy: -138.561 bonds (distance) P-C4' energy: -147.773 flat angles C4'-P-C4' energy: -163.439 flat angles P-C4'-P energy: -106.148 tors. eta vs tors. theta energy: -207.493 Dist. restrs. and SS energy: -169.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -2252.560108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.560108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.520859 (E_RNA) where: Base-Base interactions energy: -1350.273 where: short stacking energy: -617.753 Base-Backbone interact. energy: -4.833 local terms energy: -717.415042 where: bonds (distance) C4'-P energy: -145.099 bonds (distance) P-C4' energy: -138.936 flat angles C4'-P-C4' energy: -162.198 flat angles P-C4'-P energy: -94.046 tors. eta vs tors. theta energy: -177.136 Dist. restrs. and SS energy: -180.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -2094.672300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.672300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.345516 (E_RNA) where: Base-Base interactions energy: -1249.731 where: short stacking energy: -596.934 Base-Backbone interact. energy: -0.011 local terms energy: -658.602870 where: bonds (distance) C4'-P energy: -130.038 bonds (distance) P-C4' energy: -137.188 flat angles C4'-P-C4' energy: -152.273 flat angles P-C4'-P energy: -82.645 tors. eta vs tors. theta energy: -156.460 Dist. restrs. and SS energy: -186.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1922.207186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.207186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.111768 (E_RNA) where: Base-Base interactions energy: -1101.707 where: short stacking energy: -511.957 Base-Backbone interact. energy: -3.903 local terms energy: -637.501849 where: bonds (distance) C4'-P energy: -122.533 bonds (distance) P-C4' energy: -132.077 flat angles C4'-P-C4' energy: -136.472 flat angles P-C4'-P energy: -92.632 tors. eta vs tors. theta energy: -153.788 Dist. restrs. and SS energy: -179.095 (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: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1686.498591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.498591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.548265 (E_RNA) where: Base-Base interactions energy: -949.148 where: short stacking energy: -446.453 Base-Backbone interact. energy: 0.244 local terms energy: -560.643583 where: bonds (distance) C4'-P energy: -106.151 bonds (distance) P-C4' energy: -132.557 flat angles C4'-P-C4' energy: -122.421 flat angles P-C4'-P energy: -89.638 tors. eta vs tors. theta energy: -109.876 Dist. restrs. and SS energy: -176.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1466.971435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.971435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.854063 (E_RNA) where: Base-Base interactions energy: -772.065 where: short stacking energy: -358.747 Base-Backbone interact. energy: -2.583 local terms energy: -513.206358 where: bonds (distance) C4'-P energy: -129.108 bonds (distance) P-C4' energy: -123.095 flat angles C4'-P-C4' energy: -125.809 flat angles P-C4'-P energy: -73.110 tors. eta vs tors. theta energy: -62.085 Dist. restrs. and SS energy: -179.117 (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: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1403.585846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.585846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.972570 (E_RNA) where: Base-Base interactions energy: -749.874 where: short stacking energy: -319.156 Base-Backbone interact. energy: -2.870 local terms energy: -471.229382 where: bonds (distance) C4'-P energy: -124.797 bonds (distance) P-C4' energy: -113.661 flat angles C4'-P-C4' energy: -115.042 flat angles P-C4'-P energy: -71.365 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: -179.613 (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: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1252.302656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.302656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.340551 (E_RNA) where: Base-Base interactions energy: -622.650 where: short stacking energy: -273.479 Base-Backbone interact. energy: 10.232 local terms energy: -464.921916 where: bonds (distance) C4'-P energy: -114.312 bonds (distance) P-C4' energy: -119.752 flat angles C4'-P-C4' energy: -121.890 flat angles P-C4'-P energy: -83.001 tors. eta vs tors. theta energy: -25.966 Dist. restrs. and SS energy: -174.962 (S_DIST_RNA) chem. 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: -1169.797165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.797165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.901618 (E_RNA) where: Base-Base interactions energy: -576.928 where: short stacking energy: -256.331 Base-Backbone interact. energy: 0.595 local terms energy: -409.568752 where: bonds (distance) C4'-P energy: -114.204 bonds (distance) P-C4' energy: -92.209 flat angles C4'-P-C4' energy: -123.629 flat angles P-C4'-P energy: -69.471 tors. eta vs tors. theta energy: -10.055 Dist. restrs. and SS energy: -183.896 (S_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: 309 Temperature: 0.900000 Total energy: -2540.371594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.371594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.993109 (E_RNA) where: Base-Base interactions energy: -1555.072 where: short stacking energy: -761.103 Base-Backbone interact. energy: -1.663 local terms energy: -811.257874 where: bonds (distance) C4'-P energy: -143.625 bonds (distance) P-C4' energy: -147.996 flat angles C4'-P-C4' energy: -169.220 flat angles P-C4'-P energy: -109.446 tors. eta vs tors. theta energy: -240.970 Dist. restrs. and SS energy: -172.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -2416.589104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.589104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.258403 (E_RNA) where: Base-Base interactions energy: -1472.750 where: short stacking energy: -696.081 Base-Backbone interact. energy: -3.465 local terms energy: -768.043727 where: bonds (distance) C4'-P energy: -133.299 bonds (distance) P-C4' energy: -138.150 flat angles C4'-P-C4' energy: -177.618 flat angles P-C4'-P energy: -102.155 tors. eta vs tors. theta energy: -216.821 Dist. restrs. and SS energy: -172.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -2286.107096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.107096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.601872 (E_RNA) where: Base-Base interactions energy: -1388.908 where: short stacking energy: -634.461 Base-Backbone interact. energy: -3.677 local terms energy: -715.017216 where: bonds (distance) C4'-P energy: -142.008 bonds (distance) P-C4' energy: -135.967 flat angles C4'-P-C4' energy: -144.480 flat angles P-C4'-P energy: -100.544 tors. eta vs tors. theta energy: -192.017 Dist. restrs. and SS energy: -178.505 (S_DIST_RNA) chem. 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: -2095.685035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.685035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.639445 (E_RNA) where: Base-Base interactions energy: -1242.744 where: short stacking energy: -537.615 Base-Backbone interact. energy: -3.897 local terms energy: -670.998308 where: bonds (distance) C4'-P energy: -127.904 bonds (distance) P-C4' energy: -125.952 flat angles C4'-P-C4' energy: -165.994 flat angles P-C4'-P energy: -97.160 tors. eta vs tors. theta energy: -153.989 Dist. restrs. and SS energy: -178.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1951.110194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.110194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.341518 (E_RNA) where: Base-Base interactions energy: -1124.779 where: short stacking energy: -516.802 Base-Backbone interact. energy: -2.613 local terms energy: -652.949777 where: bonds (distance) C4'-P energy: -115.131 bonds (distance) P-C4' energy: -151.943 flat angles C4'-P-C4' energy: -154.362 flat angles P-C4'-P energy: -89.226 tors. eta vs tors. theta energy: -142.287 Dist. restrs. and SS energy: -170.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1680.182889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.182889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.506073 (E_RNA) where: Base-Base interactions energy: -921.215 where: short stacking energy: -433.150 Base-Backbone interact. energy: -4.342 local terms energy: -579.949268 where: bonds (distance) C4'-P energy: -128.678 bonds (distance) P-C4' energy: -137.801 flat angles C4'-P-C4' energy: -123.293 flat angles P-C4'-P energy: -92.212 tors. eta vs tors. theta energy: -97.966 Dist. restrs. and SS energy: -174.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1445.345922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.345922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.125634 (E_RNA) where: Base-Base interactions energy: -781.027 where: short stacking energy: -372.419 Base-Backbone interact. energy: 0.639 local terms energy: -482.737619 where: bonds (distance) C4'-P energy: -116.751 bonds (distance) P-C4' energy: -135.692 flat angles C4'-P-C4' energy: -122.666 flat angles P-C4'-P energy: -62.282 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: -182.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1457.804808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.804808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.987355 (E_RNA) where: Base-Base interactions energy: -786.584 where: short stacking energy: -344.861 Base-Backbone interact. energy: -1.280 local terms energy: -500.123352 where: bonds (distance) C4'-P energy: -110.806 bonds (distance) P-C4' energy: -123.627 flat angles C4'-P-C4' energy: -124.474 flat angles P-C4'-P energy: -74.789 tors. eta vs tors. theta energy: -66.427 Dist. restrs. and SS energy: -169.817 (S_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: 309 Temperature: 1.300000 Total energy: -1213.285407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.285407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.871983 (E_RNA) where: Base-Base interactions energy: -568.056 where: short stacking energy: -285.876 Base-Backbone interact. energy: 5.007 local terms energy: -468.822861 where: bonds (distance) C4'-P energy: -112.519 bonds (distance) P-C4' energy: -144.294 flat angles C4'-P-C4' energy: -107.389 flat angles P-C4'-P energy: -74.517 tors. eta vs tors. theta energy: -30.104 Dist. restrs. and SS energy: -181.413 (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: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1209.388882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.388882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.794287 (E_RNA) where: Base-Base interactions energy: -611.040 where: short stacking energy: -280.347 Base-Backbone interact. energy: 0.757 local terms energy: -418.511446 where: bonds (distance) C4'-P energy: -113.041 bonds (distance) P-C4' energy: -112.486 flat angles C4'-P-C4' energy: -90.409 flat angles P-C4'-P energy: -59.774 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: -180.595 (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: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -2508.285703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.285703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.040027 (E_RNA) where: Base-Base interactions energy: -1530.498 where: short stacking energy: -732.827 Base-Backbone interact. energy: -0.105 local terms energy: -801.437491 where: bonds (distance) C4'-P energy: -135.724 bonds (distance) P-C4' energy: -150.882 flat angles C4'-P-C4' energy: -165.480 flat angles P-C4'-P energy: -114.802 tors. eta vs tors. theta energy: -234.550 Dist. restrs. and SS energy: -176.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -2409.045147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.045147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.357415 (E_RNA) where: Base-Base interactions energy: -1481.160 where: short stacking energy: -704.134 Base-Backbone interact. energy: -2.768 local terms energy: -754.429272 where: bonds (distance) C4'-P energy: -131.510 bonds (distance) P-C4' energy: -146.393 flat angles C4'-P-C4' energy: -159.340 flat angles P-C4'-P energy: -108.780 tors. eta vs tors. theta energy: -208.406 Dist. restrs. and SS energy: -170.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -2261.395152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.395152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.545325 (E_RNA) where: Base-Base interactions energy: -1366.520 where: short stacking energy: -660.194 Base-Backbone interact. energy: -3.727 local terms energy: -719.298420 where: bonds (distance) C4'-P energy: -133.753 bonds (distance) P-C4' energy: -134.968 flat angles C4'-P-C4' energy: -145.679 flat angles P-C4'-P energy: -112.550 tors. eta vs tors. theta energy: -192.349 Dist. restrs. and SS energy: -171.850 (S_DIST_RNA) chem. 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: -2114.059893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.059893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.072883 (E_RNA) where: Base-Base interactions energy: -1269.682 where: short stacking energy: -569.970 Base-Backbone interact. energy: -1.342 local terms energy: -660.048464 where: bonds (distance) C4'-P energy: -118.507 bonds (distance) P-C4' energy: -143.097 flat angles C4'-P-C4' energy: -143.301 flat angles P-C4'-P energy: -86.732 tors. eta vs tors. theta energy: -168.411 Dist. restrs. and SS energy: -182.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1947.109962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.109962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.439740 (E_RNA) where: Base-Base interactions energy: -1149.578 where: short stacking energy: -518.027 Base-Backbone interact. energy: -0.365 local terms energy: -619.496770 where: bonds (distance) C4'-P energy: -109.481 bonds (distance) P-C4' energy: -131.073 flat angles C4'-P-C4' energy: -155.134 flat angles P-C4'-P energy: -82.123 tors. eta vs tors. theta energy: -141.686 Dist. restrs. and SS energy: -177.670 (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: 310 Temperature: 1.150000 Total energy: -1738.442316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.442316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.398696 (E_RNA) where: Base-Base interactions energy: -978.360 where: short stacking energy: -466.941 Base-Backbone interact. energy: -2.452 local terms energy: -587.586368 where: bonds (distance) C4'-P energy: -141.919 bonds (distance) P-C4' energy: -125.859 flat angles C4'-P-C4' energy: -131.199 flat angles P-C4'-P energy: -81.003 tors. eta vs tors. theta energy: -107.605 Dist. restrs. and SS energy: -170.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1520.659370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.659370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.805449 (E_RNA) where: Base-Base interactions energy: -809.752 where: short stacking energy: -370.841 Base-Backbone interact. energy: -2.336 local terms energy: -526.717236 where: bonds (distance) C4'-P energy: -110.292 bonds (distance) P-C4' energy: -126.913 flat angles C4'-P-C4' energy: -111.903 flat angles P-C4'-P energy: -107.046 tors. eta vs tors. theta energy: -70.564 Dist. restrs. and SS energy: -181.854 (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: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1461.484861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.484861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.240702 (E_RNA) where: Base-Base interactions energy: -779.844 where: short stacking energy: -367.406 Base-Backbone interact. energy: 2.726 local terms energy: -502.122549 where: bonds (distance) C4'-P energy: -109.287 bonds (distance) P-C4' energy: -126.630 flat angles C4'-P-C4' energy: -125.094 flat angles P-C4'-P energy: -74.056 tors. eta vs tors. theta energy: -67.056 Dist. restrs. and SS energy: -182.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1266.926328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.926328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.731333 (E_RNA) where: Base-Base interactions energy: -637.835 where: short stacking energy: -282.211 Base-Backbone interact. energy: 1.167 local terms energy: -440.063534 where: bonds (distance) C4'-P energy: -98.533 bonds (distance) P-C4' energy: -133.632 flat angles C4'-P-C4' energy: -120.121 flat angles P-C4'-P energy: -59.657 tors. eta vs tors. theta energy: -28.120 Dist. restrs. and SS energy: -190.195 (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: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1161.802324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.802324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.447055 (E_RNA) where: Base-Base interactions energy: -589.494 where: short stacking energy: -238.450 Base-Backbone interact. energy: -1.471 local terms energy: -394.481634 where: bonds (distance) C4'-P energy: -92.728 bonds (distance) P-C4' energy: -114.176 flat angles C4'-P-C4' energy: -98.942 flat angles P-C4'-P energy: -69.076 tors. eta vs tors. theta energy: -19.560 Dist. restrs. and SS energy: -176.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -2503.172129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.172129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.429874 (E_RNA) where: Base-Base interactions energy: -1517.530 where: short stacking energy: -733.444 Base-Backbone interact. energy: -1.158 local terms energy: -814.741973 where: bonds (distance) C4'-P energy: -145.878 bonds (distance) P-C4' energy: -157.674 flat angles C4'-P-C4' energy: -171.856 flat angles P-C4'-P energy: -108.875 tors. eta vs tors. theta energy: -230.460 Dist. restrs. and SS energy: -169.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -2429.274876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.274876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.602955 (E_RNA) where: Base-Base interactions energy: -1480.138 where: short stacking energy: -687.156 Base-Backbone interact. energy: -4.351 local terms energy: -774.113688 where: bonds (distance) C4'-P energy: -142.787 bonds (distance) P-C4' energy: -139.031 flat angles C4'-P-C4' energy: -172.621 flat angles P-C4'-P energy: -110.611 tors. eta vs tors. theta energy: -209.064 Dist. restrs. and SS energy: -170.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -2214.264115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.264115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.358774 (E_RNA) where: Base-Base interactions energy: -1318.366 where: short stacking energy: -614.852 Base-Backbone interact. energy: -4.845 local terms energy: -715.147840 where: bonds (distance) C4'-P energy: -133.996 bonds (distance) P-C4' energy: -134.900 flat angles C4'-P-C4' energy: -163.150 flat angles P-C4'-P energy: -90.595 tors. eta vs tors. theta energy: -192.507 Dist. restrs. and SS energy: -175.905 (S_DIST_RNA) chem. 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: -2105.150998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.150998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.520063 (E_RNA) where: Base-Base interactions energy: -1251.135 where: short stacking energy: -559.099 Base-Backbone interact. energy: -3.086 local terms energy: -669.298709 where: bonds (distance) C4'-P energy: -143.239 bonds (distance) P-C4' energy: -136.589 flat angles C4'-P-C4' energy: -153.741 flat angles P-C4'-P energy: -81.486 tors. eta vs tors. theta energy: -154.243 Dist. restrs. and SS energy: -181.631 (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: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -2013.514934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.514934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.889963 (E_RNA) where: Base-Base interactions energy: -1162.128 where: short stacking energy: -536.304 Base-Backbone interact. energy: -2.942 local terms energy: -672.820317 where: bonds (distance) C4'-P energy: -135.217 bonds (distance) P-C4' energy: -152.044 flat angles C4'-P-C4' energy: -147.635 flat angles P-C4'-P energy: -78.792 tors. eta vs tors. theta energy: -159.132 Dist. restrs. and SS energy: -175.625 (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: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1717.731060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.731060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.044774 (E_RNA) where: Base-Base interactions energy: -932.743 where: short stacking energy: -459.807 Base-Backbone interact. energy: 0.153 local terms energy: -603.455064 where: bonds (distance) C4'-P energy: -131.735 bonds (distance) P-C4' energy: -140.765 flat angles C4'-P-C4' energy: -139.670 flat angles P-C4'-P energy: -80.672 tors. eta vs tors. theta energy: -110.613 Dist. restrs. and SS energy: -181.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1539.050461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.050461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.967122 (E_RNA) where: Base-Base interactions energy: -833.570 where: short stacking energy: -390.627 Base-Backbone interact. energy: -3.321 local terms energy: -533.076291 where: bonds (distance) C4'-P energy: -121.077 bonds (distance) P-C4' energy: -107.825 flat angles C4'-P-C4' energy: -133.590 flat angles P-C4'-P energy: -89.307 tors. eta vs tors. theta energy: -81.278 Dist. restrs. and SS energy: -169.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1483.197179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.197179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.618793 (E_RNA) where: Base-Base interactions energy: -792.291 where: short stacking energy: -331.552 Base-Backbone interact. energy: -1.002 local terms energy: -505.325991 where: bonds (distance) C4'-P energy: -133.537 bonds (distance) P-C4' energy: -147.238 flat angles C4'-P-C4' energy: -113.337 flat angles P-C4'-P energy: -64.177 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: -184.578 (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: 311 Temperature: 1.300000 Total energy: -1290.982923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.982923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.030047 (E_RNA) where: Base-Base interactions energy: -650.131 where: short stacking energy: -314.650 Base-Backbone interact. energy: 15.241 local terms energy: -476.139750 where: bonds (distance) C4'-P energy: -110.851 bonds (distance) P-C4' energy: -123.631 flat angles C4'-P-C4' energy: -118.444 flat angles P-C4'-P energy: -72.127 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: -179.953 (S_DIST_RNA) chem. 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: -1180.969407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.969407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.826061 (E_RNA) where: Base-Base interactions energy: -612.959 where: short stacking energy: -261.949 Base-Backbone interact. energy: 7.089 local terms energy: -400.955688 where: bonds (distance) C4'-P energy: -106.521 bonds (distance) P-C4' energy: -115.856 flat angles C4'-P-C4' energy: -98.428 flat angles P-C4'-P energy: -68.939 tors. eta vs tors. theta energy: -11.213 Dist. restrs. and SS energy: -174.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -2494.379261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.379261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.459200 (E_RNA) where: Base-Base interactions energy: -1489.640 where: short stacking energy: -746.634 Base-Backbone interact. energy: -2.833 local terms energy: -827.985724 where: bonds (distance) C4'-P energy: -149.915 bonds (distance) P-C4' energy: -155.253 flat angles C4'-P-C4' energy: -165.939 flat angles P-C4'-P energy: -118.462 tors. eta vs tors. theta energy: -238.417 Dist. restrs. and SS energy: -173.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -2410.089431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.089431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.290138 (E_RNA) where: Base-Base interactions energy: -1464.618 where: short stacking energy: -672.350 Base-Backbone interact. energy: -3.041 local terms energy: -772.631286 where: bonds (distance) C4'-P energy: -135.180 bonds (distance) P-C4' energy: -142.468 flat angles C4'-P-C4' energy: -172.955 flat angles P-C4'-P energy: -107.047 tors. eta vs tors. theta energy: -214.980 Dist. restrs. and SS energy: -169.799 (S_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: 312 Temperature: 1.000000 Total energy: -2219.629861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.629861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.685277 (E_RNA) where: Base-Base interactions energy: -1357.632 where: short stacking energy: -608.474 Base-Backbone interact. energy: -2.045 local terms energy: -683.008253 where: bonds (distance) C4'-P energy: -120.924 bonds (distance) P-C4' energy: -136.502 flat angles C4'-P-C4' energy: -151.453 flat angles P-C4'-P energy: -109.056 tors. eta vs tors. theta energy: -165.073 Dist. restrs. and SS energy: -176.945 (S_DIST_RNA) chem. 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: -2159.076413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.076413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.887287 (E_RNA) where: Base-Base interactions energy: -1289.432 where: short stacking energy: -593.791 Base-Backbone interact. energy: -2.727 local terms energy: -691.728114 where: bonds (distance) C4'-P energy: -128.310 bonds (distance) P-C4' energy: -135.335 flat angles C4'-P-C4' energy: -159.121 flat angles P-C4'-P energy: -101.437 tors. eta vs tors. theta energy: -167.525 Dist. restrs. and SS energy: -175.189 (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: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1985.417311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.417311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.422952 (E_RNA) where: Base-Base interactions energy: -1194.070 where: short stacking energy: -543.153 Base-Backbone interact. energy: -2.144 local terms energy: -619.209521 where: bonds (distance) C4'-P energy: -121.371 bonds (distance) P-C4' energy: -124.550 flat angles C4'-P-C4' energy: -139.210 flat angles P-C4'-P energy: -79.457 tors. eta vs tors. theta energy: -154.622 Dist. restrs. and SS energy: -169.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1677.466927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.466927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.123530 (E_RNA) where: Base-Base interactions energy: -931.275 where: short stacking energy: -464.203 Base-Backbone interact. energy: -0.903 local terms energy: -574.944937 where: bonds (distance) C4'-P energy: -131.161 bonds (distance) P-C4' energy: -124.398 flat angles C4'-P-C4' energy: -122.378 flat angles P-C4'-P energy: -91.349 tors. eta vs tors. theta energy: -105.658 Dist. restrs. and SS energy: -170.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1577.614767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.614767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.998749 (E_RNA) where: Base-Base interactions energy: -872.717 where: short stacking energy: -400.475 Base-Backbone interact. energy: 3.525 local terms energy: -538.806746 where: bonds (distance) C4'-P energy: -127.662 bonds (distance) P-C4' energy: -120.477 flat angles C4'-P-C4' energy: -124.556 flat angles P-C4'-P energy: -74.980 tors. eta vs tors. theta energy: -91.131 Dist. restrs. and SS energy: -169.616 (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: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1461.263572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.263572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.092021 (E_RNA) where: Base-Base interactions energy: -755.683 where: short stacking energy: -376.431 Base-Backbone interact. energy: -1.276 local terms energy: -532.133373 where: bonds (distance) C4'-P energy: -125.435 bonds (distance) P-C4' energy: -129.416 flat angles C4'-P-C4' energy: -118.052 flat angles P-C4'-P energy: -91.469 tors. eta vs tors. theta energy: -67.761 Dist. restrs. and SS energy: -172.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1281.719993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.719993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.992343 (E_RNA) where: Base-Base interactions energy: -653.806 where: short stacking energy: -304.160 Base-Backbone interact. energy: -4.338 local terms energy: -446.848432 where: bonds (distance) C4'-P energy: -103.886 bonds (distance) P-C4' energy: -126.500 flat angles C4'-P-C4' energy: -111.398 flat angles P-C4'-P energy: -79.388 tors. eta vs tors. theta energy: -25.676 Dist. restrs. and SS energy: -176.728 (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: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1154.026934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.026934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.518123 (E_RNA) where: Base-Base interactions energy: -561.084 where: short stacking energy: -245.741 Base-Backbone interact. energy: 5.247 local terms energy: -414.681503 where: bonds (distance) C4'-P energy: -117.145 bonds (distance) P-C4' energy: -126.660 flat angles C4'-P-C4' energy: -103.612 flat angles P-C4'-P energy: -61.533 tors. eta vs tors. theta energy: -5.732 Dist. restrs. and SS energy: -183.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -2496.841153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.841153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.216516 (E_RNA) where: Base-Base interactions energy: -1522.569 where: short stacking energy: -709.220 Base-Backbone interact. energy: -1.347 local terms energy: -796.300604 where: bonds (distance) C4'-P energy: -139.711 bonds (distance) P-C4' energy: -140.981 flat angles C4'-P-C4' energy: -171.827 flat angles P-C4'-P energy: -111.816 tors. eta vs tors. theta energy: -231.966 Dist. restrs. and SS energy: -176.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -2414.361115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.361115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.217098 (E_RNA) where: Base-Base interactions energy: -1463.661 where: short stacking energy: -684.499 Base-Backbone interact. energy: -4.023 local terms energy: -774.533142 where: bonds (distance) C4'-P energy: -139.856 bonds (distance) P-C4' energy: -155.536 flat angles C4'-P-C4' energy: -155.444 flat angles P-C4'-P energy: -103.689 tors. eta vs tors. theta energy: -220.009 Dist. restrs. and SS energy: -172.144 (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: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -2255.742981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.742981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.358429 (E_RNA) where: Base-Base interactions energy: -1358.113 where: short stacking energy: -644.186 Base-Backbone interact. energy: -2.313 local terms energy: -716.932849 where: bonds (distance) C4'-P energy: -130.510 bonds (distance) P-C4' energy: -157.332 flat angles C4'-P-C4' energy: -155.819 flat angles P-C4'-P energy: -98.437 tors. eta vs tors. theta energy: -174.836 Dist. restrs. and SS energy: -178.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -2075.440617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.440617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.460795 (E_RNA) where: Base-Base interactions energy: -1248.371 where: short stacking energy: -567.581 Base-Backbone interact. energy: -2.002 local terms energy: -647.087235 where: bonds (distance) C4'-P energy: -107.289 bonds (distance) P-C4' energy: -148.269 flat angles C4'-P-C4' energy: -159.382 flat angles P-C4'-P energy: -87.285 tors. eta vs tors. theta energy: -144.863 Dist. restrs. and SS energy: -177.980 (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: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1956.015586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.015586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.006439 (E_RNA) where: Base-Base interactions energy: -1139.831 where: short stacking energy: -526.132 Base-Backbone interact. energy: -1.998 local terms energy: -638.178075 where: bonds (distance) C4'-P energy: -116.196 bonds (distance) P-C4' energy: -140.699 flat angles C4'-P-C4' energy: -148.430 flat angles P-C4'-P energy: -92.050 tors. eta vs tors. theta energy: -140.803 Dist. restrs. and SS energy: -176.009 (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: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1663.305859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.305859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.541590 (E_RNA) where: Base-Base interactions energy: -934.147 where: short stacking energy: -435.106 Base-Backbone interact. energy: 3.919 local terms energy: -551.313246 where: bonds (distance) C4'-P energy: -133.107 bonds (distance) P-C4' energy: -131.496 flat angles C4'-P-C4' energy: -129.838 flat angles P-C4'-P energy: -51.351 tors. eta vs tors. theta energy: -105.521 Dist. restrs. and SS energy: -181.764 (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: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1553.460105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.460105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.662569 (E_RNA) where: Base-Base interactions energy: -868.929 where: short stacking energy: -380.022 Base-Backbone interact. energy: -1.924 local terms energy: -513.809462 where: bonds (distance) C4'-P energy: -93.631 bonds (distance) P-C4' energy: -133.920 flat angles C4'-P-C4' energy: -110.947 flat angles P-C4'-P energy: -98.677 tors. eta vs tors. theta energy: -76.635 Dist. restrs. and SS energy: -168.798 (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: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1448.543177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.543177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.912041 (E_RNA) where: Base-Base interactions energy: -759.745 where: short stacking energy: -359.110 Base-Backbone interact. energy: 0.228 local terms energy: -511.395448 where: bonds (distance) C4'-P energy: -127.396 bonds (distance) P-C4' energy: -124.769 flat angles C4'-P-C4' energy: -138.322 flat angles P-C4'-P energy: -72.261 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: -177.631 (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: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1243.051271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.051271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.498488 (E_RNA) where: Base-Base interactions energy: -633.847 where: short stacking energy: -304.175 Base-Backbone interact. energy: -0.258 local terms energy: -429.393980 where: bonds (distance) C4'-P energy: -112.334 bonds (distance) P-C4' energy: -104.430 flat angles C4'-P-C4' energy: -105.385 flat angles P-C4'-P energy: -77.711 tors. eta vs tors. theta energy: -29.535 Dist. restrs. and SS energy: -179.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1163.525101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.525101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.978344 (E_RNA) where: Base-Base interactions energy: -564.087 where: short stacking energy: -253.447 Base-Backbone interact. energy: -4.226 local terms energy: -419.665540 where: bonds (distance) C4'-P energy: -110.582 bonds (distance) P-C4' energy: -119.289 flat angles C4'-P-C4' energy: -97.594 flat angles P-C4'-P energy: -72.493 tors. eta vs tors. theta energy: -19.707 Dist. restrs. and SS energy: -175.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -2491.408482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.408482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.385754 (E_RNA) where: Base-Base interactions energy: -1533.076 where: short stacking energy: -736.163 Base-Backbone interact. energy: -3.036 local terms energy: -784.273355 where: bonds (distance) C4'-P energy: -135.440 bonds (distance) P-C4' energy: -143.077 flat angles C4'-P-C4' energy: -159.309 flat angles P-C4'-P energy: -114.669 tors. eta vs tors. theta energy: -231.778 Dist. restrs. and SS energy: -171.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -2422.455077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.455077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.832463 (E_RNA) where: Base-Base interactions energy: -1458.127 where: short stacking energy: -700.070 Base-Backbone interact. energy: -4.400 local terms energy: -783.305125 where: bonds (distance) C4'-P energy: -145.655 bonds (distance) P-C4' energy: -152.441 flat angles C4'-P-C4' energy: -167.489 flat angles P-C4'-P energy: -97.132 tors. eta vs tors. theta energy: -220.588 Dist. restrs. and SS energy: -176.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -2248.395533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.395533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.066382 (E_RNA) where: Base-Base interactions energy: -1349.882 where: short stacking energy: -626.747 Base-Backbone interact. energy: -0.901 local terms energy: -729.283583 where: bonds (distance) C4'-P energy: -144.606 bonds (distance) P-C4' energy: -131.316 flat angles C4'-P-C4' energy: -155.239 flat angles P-C4'-P energy: -117.532 tors. eta vs tors. theta energy: -180.591 Dist. restrs. and SS energy: -168.329 (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: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -2102.263786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.263786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.591123 (E_RNA) where: Base-Base interactions energy: -1274.433 where: short stacking energy: -606.329 Base-Backbone interact. energy: -3.620 local terms energy: -654.538789 where: bonds (distance) C4'-P energy: -119.070 bonds (distance) P-C4' energy: -135.373 flat angles C4'-P-C4' energy: -143.200 flat angles P-C4'-P energy: -90.358 tors. eta vs tors. theta energy: -166.538 Dist. restrs. and SS energy: -169.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1979.045136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.045136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.967182 (E_RNA) where: Base-Base interactions energy: -1195.020 where: short stacking energy: -553.471 Base-Backbone interact. energy: -2.904 local terms energy: -610.043127 where: bonds (distance) C4'-P energy: -117.525 bonds (distance) P-C4' energy: -115.384 flat angles C4'-P-C4' energy: -130.623 flat angles P-C4'-P energy: -101.247 tors. eta vs tors. theta energy: -145.264 Dist. restrs. and SS energy: -171.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1713.573209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.573209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.888800 (E_RNA) where: Base-Base interactions energy: -993.160 where: short stacking energy: -459.025 Base-Backbone interact. energy: -0.479 local terms energy: -546.249462 where: bonds (distance) C4'-P energy: -115.588 bonds (distance) P-C4' energy: -98.307 flat angles C4'-P-C4' energy: -128.602 flat angles P-C4'-P energy: -87.163 tors. eta vs tors. theta energy: -116.589 Dist. restrs. and SS energy: -173.684 (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: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1557.936005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.936005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.403158 (E_RNA) where: Base-Base interactions energy: -861.441 where: short stacking energy: -426.350 Base-Backbone interact. energy: 5.951 local terms energy: -531.913815 where: bonds (distance) C4'-P energy: -110.736 bonds (distance) P-C4' energy: -130.440 flat angles C4'-P-C4' energy: -131.735 flat angles P-C4'-P energy: -74.733 tors. eta vs tors. theta energy: -84.269 Dist. restrs. and SS energy: -170.533 (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: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1483.701351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.701351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.743242 (E_RNA) where: Base-Base interactions energy: -783.046 where: short stacking energy: -381.066 Base-Backbone interact. energy: 1.093 local terms energy: -523.789971 where: bonds (distance) C4'-P energy: -120.306 bonds (distance) P-C4' energy: -121.358 flat angles C4'-P-C4' energy: -141.795 flat angles P-C4'-P energy: -66.853 tors. eta vs tors. theta energy: -73.478 Dist. restrs. and SS energy: -177.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1222.273465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.273465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.714762 (E_RNA) where: Base-Base interactions energy: -598.919 where: short stacking energy: -279.523 Base-Backbone interact. energy: 0.619 local terms energy: -441.414106 where: bonds (distance) C4'-P energy: -113.350 bonds (distance) P-C4' energy: -126.087 flat angles C4'-P-C4' energy: -109.511 flat angles P-C4'-P energy: -56.792 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: -182.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1180.175978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.175978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.160587 (E_RNA) where: Base-Base interactions energy: -617.788 where: short stacking energy: -262.968 Base-Backbone interact. energy: 6.784 local terms energy: -392.156744 where: bonds (distance) C4'-P energy: -113.531 bonds (distance) P-C4' energy: -121.011 flat angles C4'-P-C4' energy: -94.458 flat angles P-C4'-P energy: -54.376 tors. eta vs tors. theta energy: -8.780 Dist. restrs. and SS energy: -177.015 (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: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -2507.230146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.230146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.274573 (E_RNA) where: Base-Base interactions energy: -1551.813 where: short stacking energy: -737.842 Base-Backbone interact. energy: -3.459 local terms energy: -780.002444 where: bonds (distance) C4'-P energy: -144.993 bonds (distance) P-C4' energy: -154.049 flat angles C4'-P-C4' energy: -162.268 flat angles P-C4'-P energy: -96.364 tors. eta vs tors. theta energy: -222.328 Dist. restrs. and SS energy: -171.956 (S_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: 315 Temperature: 0.950000 Total energy: -2421.407207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.407207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.708055 (E_RNA) where: Base-Base interactions energy: -1453.358 where: short stacking energy: -676.493 Base-Backbone interact. energy: -5.642 local terms energy: -785.707940 where: bonds (distance) C4'-P energy: -134.114 bonds (distance) P-C4' energy: -146.016 flat angles C4'-P-C4' energy: -168.083 flat angles P-C4'-P energy: -117.931 tors. eta vs tors. theta energy: -219.563 Dist. restrs. and SS energy: -176.699 (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: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -2210.867466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.867466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.961586 (E_RNA) where: Base-Base interactions energy: -1315.091 where: short stacking energy: -617.052 Base-Backbone interact. energy: -0.118 local terms energy: -723.751813 where: bonds (distance) C4'-P energy: -138.750 bonds (distance) P-C4' energy: -139.355 flat angles C4'-P-C4' energy: -146.246 flat angles P-C4'-P energy: -104.942 tors. eta vs tors. theta energy: -194.458 Dist. restrs. and SS energy: -171.906 (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: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -2088.964505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.964505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.921748 (E_RNA) where: Base-Base interactions energy: -1238.721 where: short stacking energy: -561.499 Base-Backbone interact. energy: -2.653 local terms energy: -669.547656 where: bonds (distance) C4'-P energy: -124.166 bonds (distance) P-C4' energy: -139.346 flat angles C4'-P-C4' energy: -145.881 flat angles P-C4'-P energy: -101.191 tors. eta vs tors. theta energy: -158.963 Dist. restrs. and SS energy: -178.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1991.328562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.328562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.201473 (E_RNA) where: Base-Base interactions energy: -1178.798 where: short stacking energy: -529.526 Base-Backbone interact. energy: -1.867 local terms energy: -629.536038 where: bonds (distance) C4'-P energy: -132.044 bonds (distance) P-C4' energy: -124.169 flat angles C4'-P-C4' energy: -136.960 flat angles P-C4'-P energy: -80.943 tors. eta vs tors. theta energy: -155.419 Dist. restrs. and SS energy: -181.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1708.475915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.475915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.250522 (E_RNA) where: Base-Base interactions energy: -957.103 where: short stacking energy: -460.314 Base-Backbone interact. energy: -1.584 local terms energy: -583.563235 where: bonds (distance) C4'-P energy: -130.608 bonds (distance) P-C4' energy: -117.670 flat angles C4'-P-C4' energy: -130.078 flat angles P-C4'-P energy: -92.029 tors. eta vs tors. theta energy: -113.178 Dist. restrs. and SS energy: -166.225 (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: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1578.189473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.189473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.823091 (E_RNA) where: Base-Base interactions energy: -875.180 where: short stacking energy: -412.052 Base-Backbone interact. energy: 5.962 local terms energy: -531.604957 where: bonds (distance) C4'-P energy: -131.361 bonds (distance) P-C4' energy: -123.734 flat angles C4'-P-C4' energy: -128.304 flat angles P-C4'-P energy: -62.803 tors. eta vs tors. theta energy: -85.401 Dist. restrs. and SS energy: -177.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1479.101088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.101088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.278611 (E_RNA) where: Base-Base interactions energy: -766.253 where: short stacking energy: -352.517 Base-Backbone interact. energy: -0.538 local terms energy: -524.487566 where: bonds (distance) C4'-P energy: -106.045 bonds (distance) P-C4' energy: -128.543 flat angles C4'-P-C4' energy: -147.284 flat angles P-C4'-P energy: -64.953 tors. eta vs tors. theta energy: -77.662 Dist. restrs. and SS energy: -187.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1207.083419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.083419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.942511 (E_RNA) where: Base-Base interactions energy: -619.104 where: short stacking energy: -283.477 Base-Backbone interact. energy: 0.002 local terms energy: -408.840229 where: bonds (distance) C4'-P energy: -105.005 bonds (distance) P-C4' energy: -113.863 flat angles C4'-P-C4' energy: -99.341 flat angles P-C4'-P energy: -69.858 tors. eta vs tors. theta energy: -20.774 Dist. restrs. and SS energy: -179.141 (S_DIST_RNA) chem. 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: -1215.837923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.837923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.038668 (E_RNA) where: Base-Base interactions energy: -611.870 where: short stacking energy: -277.686 Base-Backbone interact. energy: -0.160 local terms energy: -423.008692 where: bonds (distance) C4'-P energy: -99.774 bonds (distance) P-C4' energy: -127.397 flat angles C4'-P-C4' energy: -108.056 flat angles P-C4'-P energy: -65.348 tors. eta vs tors. theta energy: -22.433 Dist. restrs. and SS energy: -180.799 (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: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -2528.824535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.824535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.128962 (E_RNA) where: Base-Base interactions energy: -1538.205 where: short stacking energy: -691.851 Base-Backbone interact. energy: -2.735 local terms energy: -809.189408 where: bonds (distance) C4'-P energy: -139.963 bonds (distance) P-C4' energy: -153.974 flat angles C4'-P-C4' energy: -174.105 flat angles P-C4'-P energy: -114.967 tors. eta vs tors. theta energy: -226.181 Dist. restrs. and SS energy: -178.696 (S_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: 316 Temperature: 0.950000 Total energy: -2455.132700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.132700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.360956 (E_RNA) where: Base-Base interactions energy: -1500.416 where: short stacking energy: -734.078 Base-Backbone interact. energy: -2.305 local terms energy: -779.640564 where: bonds (distance) C4'-P energy: -143.813 bonds (distance) P-C4' energy: -132.686 flat angles C4'-P-C4' energy: -156.600 flat angles P-C4'-P energy: -107.604 tors. eta vs tors. theta energy: -238.937 Dist. restrs. and SS energy: -172.772 (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: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -2156.309014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.309014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.083590 (E_RNA) where: Base-Base interactions energy: -1285.593 where: short stacking energy: -594.155 Base-Backbone interact. energy: -1.767 local terms energy: -692.724021 where: bonds (distance) C4'-P energy: -124.546 bonds (distance) P-C4' energy: -150.529 flat angles C4'-P-C4' energy: -147.631 flat angles P-C4'-P energy: -97.256 tors. eta vs tors. theta energy: -172.763 Dist. restrs. and SS energy: -176.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -2070.051497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.051497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.173130 (E_RNA) where: Base-Base interactions energy: -1229.989 where: short stacking energy: -562.783 Base-Backbone interact. energy: -3.328 local terms energy: -659.856282 where: bonds (distance) C4'-P energy: -126.129 bonds (distance) P-C4' energy: -119.021 flat angles C4'-P-C4' energy: -149.659 flat angles P-C4'-P energy: -108.054 tors. eta vs tors. theta energy: -156.993 Dist. restrs. and SS energy: -176.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1965.201098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.201098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.582172 (E_RNA) where: Base-Base interactions energy: -1157.179 where: short stacking energy: -537.057 Base-Backbone interact. energy: -3.445 local terms energy: -638.958320 where: bonds (distance) C4'-P energy: -122.324 bonds (distance) P-C4' energy: -116.693 flat angles C4'-P-C4' energy: -158.547 flat angles P-C4'-P energy: -102.005 tors. eta vs tors. theta energy: -139.389 Dist. restrs. and SS energy: -165.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1717.871596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.871596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.550744 (E_RNA) where: Base-Base interactions energy: -952.929 where: short stacking energy: -452.195 Base-Backbone interact. energy: -0.671 local terms energy: -589.950931 where: bonds (distance) C4'-P energy: -136.344 bonds (distance) P-C4' energy: -116.116 flat angles C4'-P-C4' energy: -139.369 flat angles P-C4'-P energy: -84.052 tors. eta vs tors. theta energy: -114.071 Dist. restrs. and SS energy: -174.321 (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: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1543.801200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.801200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.217590 (E_RNA) where: Base-Base interactions energy: -835.150 where: short stacking energy: -396.381 Base-Backbone interact. energy: 2.123 local terms energy: -536.190999 where: bonds (distance) C4'-P energy: -109.029 bonds (distance) P-C4' energy: -124.815 flat angles C4'-P-C4' energy: -129.212 flat angles P-C4'-P energy: -75.172 tors. eta vs tors. theta energy: -97.963 Dist. restrs. and SS energy: -174.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1525.110527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.110527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.199382 (E_RNA) where: Base-Base interactions energy: -781.500 where: short stacking energy: -394.035 Base-Backbone interact. energy: 1.723 local terms energy: -561.422766 where: bonds (distance) C4'-P energy: -125.755 bonds (distance) P-C4' energy: -115.865 flat angles C4'-P-C4' energy: -144.297 flat angles P-C4'-P energy: -84.690 tors. eta vs tors. theta energy: -90.816 Dist. restrs. and SS energy: -183.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1248.824522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.824522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.961058 (E_RNA) where: Base-Base interactions energy: -633.060 where: short stacking energy: -291.049 Base-Backbone interact. energy: 3.829 local terms energy: -437.730020 where: bonds (distance) C4'-P energy: -116.616 bonds (distance) P-C4' energy: -105.433 flat angles C4'-P-C4' energy: -108.648 flat angles P-C4'-P energy: -73.866 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: -181.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1203.925634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.925634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.346929 (E_RNA) where: Base-Base interactions energy: -611.175 where: short stacking energy: -272.696 Base-Backbone interact. energy: 0.100 local terms energy: -413.271783 where: bonds (distance) C4'-P energy: -109.994 bonds (distance) P-C4' energy: -131.001 flat angles C4'-P-C4' energy: -100.642 flat angles P-C4'-P energy: -52.762 tors. eta vs tors. theta energy: -18.874 Dist. restrs. and SS energy: -179.579 (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: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -2526.380149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.380149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.833667 (E_RNA) where: Base-Base interactions energy: -1572.447 where: short stacking energy: -705.761 Base-Backbone interact. energy: -2.644 local terms energy: -773.741964 where: bonds (distance) C4'-P energy: -138.095 bonds (distance) P-C4' energy: -146.222 flat angles C4'-P-C4' energy: -158.436 flat angles P-C4'-P energy: -119.050 tors. eta vs tors. theta energy: -211.939 Dist. restrs. and SS energy: -177.546 (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: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -2464.253218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.253218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.679362 (E_RNA) where: Base-Base interactions energy: -1502.936 where: short stacking energy: -716.453 Base-Backbone interact. energy: -1.803 local terms energy: -780.940316 where: bonds (distance) C4'-P energy: -144.738 bonds (distance) P-C4' energy: -136.235 flat angles C4'-P-C4' energy: -167.442 flat angles P-C4'-P energy: -109.890 tors. eta vs tors. theta energy: -222.636 Dist. restrs. and SS energy: -178.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -2171.749528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.749528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.584246 (E_RNA) where: Base-Base interactions energy: -1283.955 where: short stacking energy: -603.316 Base-Backbone interact. energy: -2.911 local terms energy: -710.717640 where: bonds (distance) C4'-P energy: -122.284 bonds (distance) P-C4' energy: -148.798 flat angles C4'-P-C4' energy: -145.170 flat angles P-C4'-P energy: -105.857 tors. eta vs tors. theta energy: -188.608 Dist. restrs. and SS energy: -174.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -2104.591167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.591167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.544624 (E_RNA) where: Base-Base interactions energy: -1259.806 where: short stacking energy: -572.719 Base-Backbone interact. energy: -1.304 local terms energy: -661.434467 where: bonds (distance) C4'-P energy: -114.492 bonds (distance) P-C4' energy: -138.946 flat angles C4'-P-C4' energy: -135.046 flat angles P-C4'-P energy: -115.008 tors. eta vs tors. theta energy: -157.943 Dist. restrs. and SS energy: -182.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1977.605921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.605921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.145688 (E_RNA) where: Base-Base interactions energy: -1162.315 where: short stacking energy: -526.730 Base-Backbone interact. energy: -4.532 local terms energy: -634.298648 where: bonds (distance) C4'-P energy: -124.218 bonds (distance) P-C4' energy: -137.421 flat angles C4'-P-C4' energy: -139.284 flat angles P-C4'-P energy: -94.804 tors. eta vs tors. theta energy: -138.572 Dist. restrs. and SS energy: -176.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1675.641228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.641228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.397034 (E_RNA) where: Base-Base interactions energy: -925.867 where: short stacking energy: -435.568 Base-Backbone interact. energy: -2.797 local terms energy: -578.733280 where: bonds (distance) C4'-P energy: -118.024 bonds (distance) P-C4' energy: -121.347 flat angles C4'-P-C4' energy: -126.507 flat angles P-C4'-P energy: -97.119 tors. eta vs tors. theta energy: -115.736 Dist. restrs. and SS energy: -168.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1558.594864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.594864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.716152 (E_RNA) where: Base-Base interactions energy: -833.534 where: short stacking energy: -385.679 Base-Backbone interact. energy: -1.167 local terms energy: -538.014649 where: bonds (distance) C4'-P energy: -122.184 bonds (distance) P-C4' energy: -123.377 flat angles C4'-P-C4' energy: -135.613 flat angles P-C4'-P energy: -85.133 tors. eta vs tors. theta energy: -71.707 Dist. restrs. and SS energy: -185.879 (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: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1418.490809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.490809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.324176 (E_RNA) where: Base-Base interactions energy: -749.986 where: short stacking energy: -367.045 Base-Backbone interact. energy: 2.284 local terms energy: -494.622491 where: bonds (distance) C4'-P energy: -108.910 bonds (distance) P-C4' energy: -118.288 flat angles C4'-P-C4' energy: -103.666 flat angles P-C4'-P energy: -97.488 tors. eta vs tors. theta energy: -66.270 Dist. restrs. and SS energy: -176.167 (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: 317 Temperature: 1.300000 Total energy: -1210.532071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.532071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.471909 (E_RNA) where: Base-Base interactions energy: -601.799 where: short stacking energy: -270.555 Base-Backbone interact. energy: -0.480 local terms energy: -421.192895 where: bonds (distance) C4'-P energy: -101.754 bonds (distance) P-C4' energy: -134.592 flat angles C4'-P-C4' energy: -104.224 flat angles P-C4'-P energy: -51.008 tors. eta vs tors. theta energy: -29.615 Dist. restrs. and SS energy: -187.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1215.813166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.813166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.378468 (E_RNA) where: Base-Base interactions energy: -620.328 where: short stacking energy: -283.998 Base-Backbone interact. energy: 4.298 local terms energy: -423.348469 where: bonds (distance) C4'-P energy: -94.495 bonds (distance) P-C4' energy: -103.774 flat angles C4'-P-C4' energy: -121.832 flat angles P-C4'-P energy: -61.650 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: -176.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -2535.048840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.048840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.638777 (E_RNA) where: Base-Base interactions energy: -1540.037 where: short stacking energy: -736.781 Base-Backbone interact. energy: -1.915 local terms energy: -825.686751 where: bonds (distance) C4'-P energy: -151.095 bonds (distance) P-C4' energy: -151.913 flat angles C4'-P-C4' energy: -163.017 flat angles P-C4'-P energy: -116.195 tors. eta vs tors. theta energy: -243.468 Dist. restrs. and SS energy: -167.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -2461.131354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.131354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.221848 (E_RNA) where: Base-Base interactions energy: -1519.844 where: short stacking energy: -703.235 Base-Backbone interact. energy: -0.285 local terms energy: -768.092272 where: bonds (distance) C4'-P energy: -143.701 bonds (distance) P-C4' energy: -137.631 flat angles C4'-P-C4' energy: -171.296 flat angles P-C4'-P energy: -101.261 tors. eta vs tors. theta energy: -214.202 Dist. restrs. and SS energy: -172.910 (S_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: 318 Temperature: 1.000000 Total energy: -2218.692409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.692409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.616257 (E_RNA) where: Base-Base interactions energy: -1322.230 where: short stacking energy: -621.258 Base-Backbone interact. energy: -2.671 local terms energy: -717.715030 where: bonds (distance) C4'-P energy: -129.988 bonds (distance) P-C4' energy: -150.316 flat angles C4'-P-C4' energy: -151.426 flat angles P-C4'-P energy: -105.254 tors. eta vs tors. theta energy: -180.732 Dist. restrs. and SS energy: -176.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -2066.491428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.491428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.038870 (E_RNA) where: Base-Base interactions energy: -1233.502 where: short stacking energy: -571.953 Base-Backbone interact. energy: -1.953 local terms energy: -656.584238 where: bonds (distance) C4'-P energy: -130.829 bonds (distance) P-C4' energy: -132.527 flat angles C4'-P-C4' energy: -144.198 flat angles P-C4'-P energy: -83.421 tors. eta vs tors. theta energy: -165.610 Dist. restrs. and SS energy: -174.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -2032.804972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.804972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.843280 (E_RNA) where: Base-Base interactions energy: -1200.110 where: short stacking energy: -557.038 Base-Backbone interact. energy: 4.493 local terms energy: -662.226361 where: bonds (distance) C4'-P energy: -134.043 bonds (distance) P-C4' energy: -129.782 flat angles C4'-P-C4' energy: -142.493 flat angles P-C4'-P energy: -104.405 tors. eta vs tors. theta energy: -151.503 Dist. restrs. and SS energy: -174.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1727.770818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.770818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.335784 (E_RNA) where: Base-Base interactions energy: -963.178 where: short stacking energy: -444.340 Base-Backbone interact. energy: -2.152 local terms energy: -594.005662 where: bonds (distance) C4'-P energy: -131.017 bonds (distance) P-C4' energy: -134.560 flat angles C4'-P-C4' energy: -132.681 flat angles P-C4'-P energy: -87.318 tors. eta vs tors. theta energy: -108.429 Dist. restrs. and SS energy: -168.435 (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: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1597.880754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.880754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.805088 (E_RNA) where: Base-Base interactions energy: -850.927 where: short stacking energy: -400.742 Base-Backbone interact. energy: -0.795 local terms energy: -558.083400 where: bonds (distance) C4'-P energy: -123.359 bonds (distance) P-C4' energy: -132.785 flat angles C4'-P-C4' energy: -120.539 flat angles P-C4'-P energy: -91.201 tors. eta vs tors. theta energy: -90.201 Dist. restrs. and SS energy: -188.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1418.318619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.318619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.893733 (E_RNA) where: Base-Base interactions energy: -755.518 where: short stacking energy: -337.730 Base-Backbone interact. energy: 0.363 local terms energy: -490.738681 where: bonds (distance) C4'-P energy: -114.012 bonds (distance) P-C4' energy: -132.178 flat angles C4'-P-C4' energy: -110.509 flat angles P-C4'-P energy: -73.245 tors. eta vs tors. theta energy: -60.795 Dist. restrs. and SS energy: -172.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1233.352435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.352435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.793519 (E_RNA) where: Base-Base interactions energy: -650.851 where: short stacking energy: -309.007 Base-Backbone interact. energy: -1.164 local terms energy: -416.778043 where: bonds (distance) C4'-P energy: -107.263 bonds (distance) P-C4' energy: -119.887 flat angles C4'-P-C4' energy: -79.900 flat angles P-C4'-P energy: -77.210 tors. eta vs tors. theta energy: -32.519 Dist. restrs. and SS energy: -164.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1283.191279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.191279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.066040 (E_RNA) where: Base-Base interactions energy: -684.148 where: short stacking energy: -286.963 Base-Backbone interact. energy: 1.339 local terms energy: -437.257100 where: bonds (distance) C4'-P energy: -114.579 bonds (distance) P-C4' energy: -116.121 flat angles C4'-P-C4' energy: -122.119 flat angles P-C4'-P energy: -61.703 tors. eta vs tors. theta energy: -22.736 Dist. restrs. and SS energy: -163.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -2497.256703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.256703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.773596 (E_RNA) where: Base-Base interactions energy: -1521.580 where: short stacking energy: -740.048 Base-Backbone interact. energy: -3.268 local terms energy: -797.925264 where: bonds (distance) C4'-P energy: -152.500 bonds (distance) P-C4' energy: -143.949 flat angles C4'-P-C4' energy: -164.535 flat angles P-C4'-P energy: -106.239 tors. eta vs tors. theta energy: -230.703 Dist. restrs. and SS energy: -174.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -2409.194802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.194802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.285065 (E_RNA) where: Base-Base interactions energy: -1476.585 where: short stacking energy: -690.799 Base-Backbone interact. energy: -2.956 local terms energy: -754.743974 where: bonds (distance) C4'-P energy: -131.528 bonds (distance) P-C4' energy: -156.385 flat angles C4'-P-C4' energy: -157.180 flat angles P-C4'-P energy: -97.669 tors. eta vs tors. theta energy: -211.981 Dist. restrs. and SS energy: -174.910 (S_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: 319 Temperature: 1.000000 Total energy: -2246.755286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.755286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.684929 (E_RNA) where: Base-Base interactions energy: -1339.283 where: short stacking energy: -638.933 Base-Backbone interact. energy: -1.752 local terms energy: -731.650071 where: bonds (distance) C4'-P energy: -136.370 bonds (distance) P-C4' energy: -152.814 flat angles C4'-P-C4' energy: -148.711 flat angles P-C4'-P energy: -96.463 tors. eta vs tors. theta energy: -197.291 Dist. restrs. and SS energy: -174.070 (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: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -2059.616624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.616624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.138963 (E_RNA) where: Base-Base interactions energy: -1207.160 where: short stacking energy: -556.537 Base-Backbone interact. energy: -5.701 local terms energy: -665.277582 where: bonds (distance) C4'-P energy: -126.180 bonds (distance) P-C4' energy: -147.381 flat angles C4'-P-C4' energy: -146.182 flat angles P-C4'-P energy: -86.423 tors. eta vs tors. theta energy: -159.110 Dist. restrs. and SS energy: -181.478 (S_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: 319 Temperature: 1.100000 Total energy: -1996.517864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.517864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.348595 (E_RNA) where: Base-Base interactions energy: -1181.362 where: short stacking energy: -529.163 Base-Backbone interact. energy: -0.371 local terms energy: -639.615209 where: bonds (distance) C4'-P energy: -110.133 bonds (distance) P-C4' energy: -146.943 flat angles C4'-P-C4' energy: -148.815 flat angles P-C4'-P energy: -96.822 tors. eta vs tors. theta energy: -136.903 Dist. restrs. and SS energy: -175.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1668.448530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.448530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.510820 (E_RNA) where: Base-Base interactions energy: -904.831 where: short stacking energy: -436.787 Base-Backbone interact. energy: 1.747 local terms energy: -591.427404 where: bonds (distance) C4'-P energy: -127.258 bonds (distance) P-C4' energy: -149.661 flat angles C4'-P-C4' energy: -133.306 flat angles P-C4'-P energy: -77.110 tors. eta vs tors. theta energy: -104.092 Dist. restrs. and SS energy: -173.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1641.909831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.909831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.055350 (E_RNA) where: Base-Base interactions energy: -922.962 where: short stacking energy: -407.384 Base-Backbone interact. energy: -1.143 local terms energy: -551.949735 where: bonds (distance) C4'-P energy: -125.195 bonds (distance) P-C4' energy: -130.446 flat angles C4'-P-C4' energy: -129.756 flat angles P-C4'-P energy: -75.677 tors. eta vs tors. theta energy: -90.876 Dist. restrs. and SS energy: -165.854 (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: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1461.216825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.216825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.485402 (E_RNA) where: Base-Base interactions energy: -800.388 where: short stacking energy: -381.940 Base-Backbone interact. energy: 2.489 local terms energy: -474.585784 where: bonds (distance) C4'-P energy: -85.503 bonds (distance) P-C4' energy: -113.698 flat angles C4'-P-C4' energy: -120.348 flat angles P-C4'-P energy: -77.816 tors. eta vs tors. theta energy: -77.221 Dist. restrs. and SS energy: -188.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1273.475809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.475809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.896800 (E_RNA) where: Base-Base interactions energy: -619.986 where: short stacking energy: -292.764 Base-Backbone interact. energy: 1.217 local terms energy: -471.128374 where: bonds (distance) C4'-P energy: -107.754 bonds (distance) P-C4' energy: -127.185 flat angles C4'-P-C4' energy: -107.449 flat angles P-C4'-P energy: -81.842 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: -183.579 (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: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1237.974480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.974480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.123082 (E_RNA) where: Base-Base interactions energy: -647.916 where: short stacking energy: -291.343 Base-Backbone interact. energy: -2.353 local terms energy: -415.854554 where: bonds (distance) C4'-P energy: -118.246 bonds (distance) P-C4' energy: -109.299 flat angles C4'-P-C4' energy: -98.797 flat angles P-C4'-P energy: -69.697 tors. eta vs tors. theta energy: -19.814 Dist. restrs. and SS energy: -171.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -2491.540442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.540442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.450937 (E_RNA) where: Base-Base interactions energy: -1519.669 where: short stacking energy: -749.857 Base-Backbone interact. energy: 1.178 local terms energy: -800.960022 where: bonds (distance) C4'-P energy: -132.736 bonds (distance) P-C4' energy: -149.327 flat angles C4'-P-C4' energy: -164.398 flat angles P-C4'-P energy: -112.604 tors. eta vs tors. theta energy: -241.896 Dist. restrs. and SS energy: -172.090 (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: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -2423.300576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.300576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.864051 (E_RNA) where: Base-Base interactions energy: -1495.765 where: short stacking energy: -699.170 Base-Backbone interact. energy: -1.755 local terms energy: -752.344040 where: bonds (distance) C4'-P energy: -143.675 bonds (distance) P-C4' energy: -135.920 flat angles C4'-P-C4' energy: -156.552 flat angles P-C4'-P energy: -101.281 tors. eta vs tors. theta energy: -214.915 Dist. restrs. and SS energy: -173.437 (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: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -2209.667521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.667521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.279964 (E_RNA) where: Base-Base interactions energy: -1322.670 where: short stacking energy: -608.537 Base-Backbone interact. energy: -3.339 local terms energy: -723.270909 where: bonds (distance) C4'-P energy: -119.495 bonds (distance) P-C4' energy: -144.316 flat angles C4'-P-C4' energy: -164.154 flat angles P-C4'-P energy: -103.466 tors. eta vs tors. theta energy: -191.840 Dist. restrs. and SS energy: -160.388 (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: 320 Temperature: 1.050000 Total energy: -2084.228102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.228102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.660654 (E_RNA) where: Base-Base interactions energy: -1208.692 where: short stacking energy: -579.103 Base-Backbone interact. energy: -1.433 local terms energy: -698.535868 where: bonds (distance) C4'-P energy: -133.081 bonds (distance) P-C4' energy: -148.521 flat angles C4'-P-C4' energy: -140.653 flat angles P-C4'-P energy: -113.483 tors. eta vs tors. theta energy: -162.798 Dist. restrs. and SS energy: -175.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -2010.078666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.078666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.656605 (E_RNA) where: Base-Base interactions energy: -1196.328 where: short stacking energy: -545.828 Base-Backbone interact. energy: -2.372 local terms energy: -641.957274 where: bonds (distance) C4'-P energy: -128.850 bonds (distance) P-C4' energy: -119.317 flat angles C4'-P-C4' energy: -141.459 flat angles P-C4'-P energy: -90.167 tors. eta vs tors. theta energy: -162.164 Dist. restrs. and SS energy: -169.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1707.742351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.742351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.958267 (E_RNA) where: Base-Base interactions energy: -969.941 where: short stacking energy: -449.147 Base-Backbone interact. energy: 1.088 local terms energy: -552.105628 where: bonds (distance) C4'-P energy: -101.500 bonds (distance) P-C4' energy: -121.108 flat angles C4'-P-C4' energy: -141.446 flat angles P-C4'-P energy: -80.870 tors. eta vs tors. theta energy: -107.181 Dist. restrs. and SS energy: -186.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1606.611806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.611806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.760119 (E_RNA) where: Base-Base interactions energy: -879.820 where: short stacking energy: -394.619 Base-Backbone interact. energy: -2.329 local terms energy: -543.610655 where: bonds (distance) C4'-P energy: -119.217 bonds (distance) P-C4' energy: -133.517 flat angles C4'-P-C4' energy: -116.004 flat angles P-C4'-P energy: -90.793 tors. eta vs tors. theta energy: -84.079 Dist. restrs. and SS energy: -180.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1442.999655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.999655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.386543 (E_RNA) where: Base-Base interactions energy: -760.018 where: short stacking energy: -354.449 Base-Backbone interact. energy: -0.960 local terms energy: -494.408886 where: bonds (distance) C4'-P energy: -109.371 bonds (distance) P-C4' energy: -116.841 flat angles C4'-P-C4' energy: -114.427 flat angles P-C4'-P energy: -79.983 tors. eta vs tors. theta energy: -73.787 Dist. restrs. and SS energy: -187.613 (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: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1328.260961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.260961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.656121 (E_RNA) where: Base-Base interactions energy: -671.997 where: short stacking energy: -316.977 Base-Backbone interact. energy: -0.858 local terms energy: -477.800449 where: bonds (distance) C4'-P energy: -110.545 bonds (distance) P-C4' energy: -121.499 flat angles C4'-P-C4' energy: -111.773 flat angles P-C4'-P energy: -89.784 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: -177.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1192.126612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.126612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.419045 (E_RNA) where: Base-Base interactions energy: -593.649 where: short stacking energy: -267.841 Base-Backbone interact. energy: 2.283 local terms energy: -432.052296 where: bonds (distance) C4'-P energy: -112.392 bonds (distance) P-C4' energy: -99.468 flat angles C4'-P-C4' energy: -115.387 flat angles P-C4'-P energy: -76.964 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: -168.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -2523.104650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.104650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.136726 (E_RNA) where: Base-Base interactions energy: -1535.980 where: short stacking energy: -753.437 Base-Backbone interact. energy: -2.936 local terms energy: -810.221383 where: bonds (distance) C4'-P energy: -140.958 bonds (distance) P-C4' energy: -147.186 flat angles C4'-P-C4' energy: -173.974 flat angles P-C4'-P energy: -118.737 tors. eta vs tors. theta energy: -229.367 Dist. restrs. and SS energy: -173.968 (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: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -2406.928144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.928144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.401497 (E_RNA) where: Base-Base interactions energy: -1485.516 where: short stacking energy: -700.978 Base-Backbone interact. energy: -1.938 local terms energy: -741.947344 where: bonds (distance) C4'-P energy: -119.933 bonds (distance) P-C4' energy: -132.313 flat angles C4'-P-C4' energy: -161.282 flat angles P-C4'-P energy: -108.025 tors. eta vs tors. theta energy: -220.395 Dist. restrs. and SS energy: -177.527 (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: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -2154.572690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.572690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.387026 (E_RNA) where: Base-Base interactions energy: -1275.614 where: short stacking energy: -584.970 Base-Backbone interact. energy: -2.615 local terms energy: -707.158544 where: bonds (distance) C4'-P energy: -145.650 bonds (distance) P-C4' energy: -146.213 flat angles C4'-P-C4' energy: -152.216 flat angles P-C4'-P energy: -105.426 tors. eta vs tors. theta energy: -157.654 Dist. restrs. and SS energy: -169.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -2091.136634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.136634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.377971 (E_RNA) where: Base-Base interactions energy: -1227.422 where: short stacking energy: -555.616 Base-Backbone interact. energy: -3.144 local terms energy: -689.812107 where: bonds (distance) C4'-P energy: -131.169 bonds (distance) P-C4' energy: -132.661 flat angles C4'-P-C4' energy: -150.665 flat angles P-C4'-P energy: -101.819 tors. eta vs tors. theta energy: -173.499 Dist. restrs. and SS energy: -170.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1987.718547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.718547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.543434 (E_RNA) where: Base-Base interactions energy: -1200.626 where: short stacking energy: -527.373 Base-Backbone interact. energy: 0.943 local terms energy: -611.860986 where: bonds (distance) C4'-P energy: -115.060 bonds (distance) P-C4' energy: -132.982 flat angles C4'-P-C4' energy: -139.562 flat angles P-C4'-P energy: -75.026 tors. eta vs tors. theta energy: -149.232 Dist. restrs. and SS energy: -176.175 (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: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1693.323001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.323001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.430689 (E_RNA) where: Base-Base interactions energy: -930.116 where: short stacking energy: -431.071 Base-Backbone interact. energy: 0.436 local terms energy: -595.751493 where: bonds (distance) C4'-P energy: -118.298 bonds (distance) P-C4' energy: -135.665 flat angles C4'-P-C4' energy: -123.864 flat angles P-C4'-P energy: -86.545 tors. eta vs tors. theta energy: -131.379 Dist. restrs. and SS energy: -167.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1580.058279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.058279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.552703 (E_RNA) where: Base-Base interactions energy: -874.660 where: short stacking energy: -398.188 Base-Backbone interact. energy: -3.179 local terms energy: -539.713536 where: bonds (distance) C4'-P energy: -124.506 bonds (distance) P-C4' energy: -138.791 flat angles C4'-P-C4' energy: -107.916 flat angles P-C4'-P energy: -84.137 tors. eta vs tors. theta energy: -84.364 Dist. restrs. and SS energy: -162.506 (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: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1426.183254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.183254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.981938 (E_RNA) where: Base-Base interactions energy: -737.549 where: short stacking energy: -328.311 Base-Backbone interact. energy: -0.378 local terms energy: -511.055298 where: bonds (distance) C4'-P energy: -129.682 bonds (distance) P-C4' energy: -117.133 flat angles C4'-P-C4' energy: -113.588 flat angles P-C4'-P energy: -83.107 tors. eta vs tors. theta energy: -67.544 Dist. restrs. and SS energy: -177.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1286.477879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.477879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.202712 (E_RNA) where: Base-Base interactions energy: -649.424 where: short stacking energy: -279.939 Base-Backbone interact. energy: -2.699 local terms energy: -452.080213 where: bonds (distance) C4'-P energy: -125.154 bonds (distance) P-C4' energy: -117.496 flat angles C4'-P-C4' energy: -112.813 flat angles P-C4'-P energy: -62.863 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: -182.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1176.430752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.430752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.272786 (E_RNA) where: Base-Base interactions energy: -590.768 where: short stacking energy: -274.688 Base-Backbone interact. energy: 0.207 local terms energy: -411.712284 where: bonds (distance) C4'-P energy: -109.590 bonds (distance) P-C4' energy: -116.474 flat angles C4'-P-C4' energy: -106.258 flat angles P-C4'-P energy: -63.962 tors. eta vs tors. theta energy: -15.428 Dist. restrs. and SS energy: -174.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -2540.826219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.826219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.910446 (E_RNA) where: Base-Base interactions energy: -1530.856 where: short stacking energy: -741.648 Base-Backbone interact. energy: -0.178 local terms energy: -834.876134 where: bonds (distance) C4'-P energy: -146.103 bonds (distance) P-C4' energy: -153.874 flat angles C4'-P-C4' energy: -171.153 flat angles P-C4'-P energy: -119.548 tors. eta vs tors. theta energy: -244.199 Dist. restrs. and SS energy: -174.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -2414.477010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.477010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.910291 (E_RNA) where: Base-Base interactions energy: -1442.575 where: short stacking energy: -712.822 Base-Backbone interact. energy: -2.374 local terms energy: -796.961285 where: bonds (distance) C4'-P energy: -133.762 bonds (distance) P-C4' energy: -142.642 flat angles C4'-P-C4' energy: -171.432 flat angles P-C4'-P energy: -119.829 tors. eta vs tors. theta energy: -229.296 Dist. restrs. and SS energy: -172.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -2179.735659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.735659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.348636 (E_RNA) where: Base-Base interactions energy: -1312.896 where: short stacking energy: -630.076 Base-Backbone interact. energy: 0.180 local terms energy: -696.632955 where: bonds (distance) C4'-P energy: -128.915 bonds (distance) P-C4' energy: -138.091 flat angles C4'-P-C4' energy: -153.443 flat angles P-C4'-P energy: -108.378 tors. eta vs tors. theta energy: -167.804 Dist. restrs. and SS energy: -170.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -2114.024013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.024013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.666830 (E_RNA) where: Base-Base interactions energy: -1264.244 where: short stacking energy: -598.906 Base-Backbone interact. energy: -3.439 local terms energy: -678.984185 where: bonds (distance) C4'-P energy: -125.185 bonds (distance) P-C4' energy: -144.481 flat angles C4'-P-C4' energy: -146.539 flat angles P-C4'-P energy: -98.976 tors. eta vs tors. theta energy: -163.802 Dist. restrs. and SS energy: -167.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1961.961282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.961282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.100592 (E_RNA) where: Base-Base interactions energy: -1143.312 where: short stacking energy: -516.568 Base-Backbone interact. energy: -4.333 local terms energy: -631.455455 where: bonds (distance) C4'-P energy: -114.703 bonds (distance) P-C4' energy: -137.666 flat angles C4'-P-C4' energy: -138.325 flat angles P-C4'-P energy: -97.764 tors. eta vs tors. theta energy: -142.997 Dist. restrs. and SS energy: -182.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1672.893742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.893742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.735257 (E_RNA) where: Base-Base interactions energy: -908.561 where: short stacking energy: -427.402 Base-Backbone interact. energy: -1.870 local terms energy: -576.304955 where: bonds (distance) C4'-P energy: -116.702 bonds (distance) P-C4' energy: -136.898 flat angles C4'-P-C4' energy: -128.697 flat angles P-C4'-P energy: -89.051 tors. eta vs tors. theta energy: -104.957 Dist. restrs. and SS energy: -186.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1561.107200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.107200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.423577 (E_RNA) where: Base-Base interactions energy: -865.597 where: short stacking energy: -412.895 Base-Backbone interact. energy: -3.032 local terms energy: -522.794875 where: bonds (distance) C4'-P energy: -102.090 bonds (distance) P-C4' energy: -133.805 flat angles C4'-P-C4' energy: -136.292 flat angles P-C4'-P energy: -64.384 tors. eta vs tors. theta energy: -86.224 Dist. restrs. and SS energy: -169.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1502.530916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.530916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.781729 (E_RNA) where: Base-Base interactions energy: -817.202 where: short stacking energy: -372.206 Base-Backbone interact. energy: -0.665 local terms energy: -513.914811 where: bonds (distance) C4'-P energy: -126.650 bonds (distance) P-C4' energy: -115.842 flat angles C4'-P-C4' energy: -135.070 flat angles P-C4'-P energy: -65.115 tors. eta vs tors. theta energy: -71.238 Dist. restrs. and SS energy: -170.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1264.094898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.094898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.078675 (E_RNA) where: Base-Base interactions energy: -637.206 where: short stacking energy: -256.575 Base-Backbone interact. energy: 0.712 local terms energy: -451.584725 where: bonds (distance) C4'-P energy: -111.538 bonds (distance) P-C4' energy: -128.774 flat angles C4'-P-C4' energy: -106.817 flat angles P-C4'-P energy: -83.493 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: -176.016 (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: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1169.900440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.900440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.132736 (E_RNA) where: Base-Base interactions energy: -559.114 where: short stacking energy: -238.725 Base-Backbone interact. energy: 2.891 local terms energy: -433.909533 where: bonds (distance) C4'-P energy: -124.252 bonds (distance) P-C4' energy: -121.139 flat angles C4'-P-C4' energy: -112.557 flat angles P-C4'-P energy: -61.410 tors. eta vs tors. theta energy: -14.552 Dist. restrs. and SS energy: -179.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -2482.388429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.388429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.525542 (E_RNA) where: Base-Base interactions energy: -1495.022 where: short stacking energy: -733.148 Base-Backbone interact. energy: -4.643 local terms energy: -807.859918 where: bonds (distance) C4'-P energy: -155.518 bonds (distance) P-C4' energy: -138.106 flat angles C4'-P-C4' energy: -165.139 flat angles P-C4'-P energy: -115.233 tors. eta vs tors. theta energy: -233.864 Dist. restrs. and SS energy: -174.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -2394.358955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.358955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.256240 (E_RNA) where: Base-Base interactions energy: -1437.756 where: short stacking energy: -686.245 Base-Backbone interact. energy: -0.878 local terms energy: -779.622292 where: bonds (distance) C4'-P energy: -141.356 bonds (distance) P-C4' energy: -145.104 flat angles C4'-P-C4' energy: -165.170 flat angles P-C4'-P energy: -106.782 tors. eta vs tors. theta energy: -221.210 Dist. restrs. and SS energy: -176.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -2188.076498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.076498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.570554 (E_RNA) where: Base-Base interactions energy: -1311.480 where: short stacking energy: -598.646 Base-Backbone interact. energy: -3.813 local terms energy: -702.276626 where: bonds (distance) C4'-P energy: -144.986 bonds (distance) P-C4' energy: -146.340 flat angles C4'-P-C4' energy: -146.828 flat angles P-C4'-P energy: -89.489 tors. eta vs tors. theta energy: -174.634 Dist. restrs. and SS energy: -170.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -2116.009175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.009175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.071627 (E_RNA) where: Base-Base interactions energy: -1245.731 where: short stacking energy: -573.031 Base-Backbone interact. energy: -2.813 local terms energy: -704.527927 where: bonds (distance) C4'-P energy: -158.061 bonds (distance) P-C4' energy: -126.606 flat angles C4'-P-C4' energy: -155.110 flat angles P-C4'-P energy: -97.428 tors. eta vs tors. theta energy: -167.323 Dist. restrs. and SS energy: -162.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -2042.305110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.305110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.752443 (E_RNA) where: Base-Base interactions energy: -1227.387 where: short stacking energy: -559.445 Base-Backbone interact. energy: -1.589 local terms energy: -640.776147 where: bonds (distance) C4'-P energy: -113.584 bonds (distance) P-C4' energy: -145.962 flat angles C4'-P-C4' energy: -136.425 flat angles P-C4'-P energy: -90.689 tors. eta vs tors. theta energy: -154.116 Dist. restrs. and SS energy: -172.553 (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: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1660.764056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.764056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.433159 (E_RNA) where: Base-Base interactions energy: -921.652 where: short stacking energy: -420.111 Base-Backbone interact. energy: -0.819 local terms energy: -565.962278 where: bonds (distance) C4'-P energy: -122.261 bonds (distance) P-C4' energy: -137.041 flat angles C4'-P-C4' energy: -134.598 flat angles P-C4'-P energy: -77.286 tors. eta vs tors. theta energy: -94.775 Dist. restrs. and SS energy: -172.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1581.082234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.082234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.712715 (E_RNA) where: Base-Base interactions energy: -898.332 where: short stacking energy: -418.850 Base-Backbone interact. energy: 3.579 local terms energy: -518.959667 where: bonds (distance) C4'-P energy: -114.005 bonds (distance) P-C4' energy: -120.088 flat angles C4'-P-C4' energy: -119.431 flat angles P-C4'-P energy: -86.822 tors. eta vs tors. theta energy: -78.614 Dist. restrs. and SS energy: -167.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1485.488572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.488572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.700042 (E_RNA) where: Base-Base interactions energy: -789.139 where: short stacking energy: -363.570 Base-Backbone interact. energy: 4.293 local terms energy: -525.853815 where: bonds (distance) C4'-P energy: -128.353 bonds (distance) P-C4' energy: -125.574 flat angles C4'-P-C4' energy: -124.600 flat angles P-C4'-P energy: -79.975 tors. eta vs tors. theta energy: -67.352 Dist. restrs. and SS energy: -174.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1265.430428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.430428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.155440 (E_RNA) where: Base-Base interactions energy: -617.746 where: short stacking energy: -290.437 Base-Backbone interact. energy: -1.406 local terms energy: -465.003067 where: bonds (distance) C4'-P energy: -105.346 bonds (distance) P-C4' energy: -152.936 flat angles C4'-P-C4' energy: -97.807 flat angles P-C4'-P energy: -81.299 tors. eta vs tors. theta energy: -27.615 Dist. restrs. and SS energy: -181.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1160.299215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.299215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.905282 (E_RNA) where: Base-Base interactions energy: -615.644 where: short stacking energy: -292.173 Base-Backbone interact. energy: 1.636 local terms energy: -366.897087 where: bonds (distance) C4'-P energy: -98.528 bonds (distance) P-C4' energy: -125.126 flat angles C4'-P-C4' energy: -91.366 flat angles P-C4'-P energy: -37.561 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: -179.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -2502.564605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.564605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.401269 (E_RNA) where: Base-Base interactions energy: -1527.365 where: short stacking energy: -755.145 Base-Backbone interact. energy: -3.137 local terms energy: -804.899900 where: bonds (distance) C4'-P energy: -140.305 bonds (distance) P-C4' energy: -141.655 flat angles C4'-P-C4' energy: -167.915 flat angles P-C4'-P energy: -123.537 tors. eta vs tors. theta energy: -231.488 Dist. restrs. and SS energy: -167.163 (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: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -2393.283013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.283013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.907058 (E_RNA) where: Base-Base interactions energy: -1440.690 where: short stacking energy: -682.490 Base-Backbone interact. energy: -2.232 local terms energy: -773.985505 where: bonds (distance) C4'-P energy: -143.237 bonds (distance) P-C4' energy: -132.003 flat angles C4'-P-C4' energy: -161.219 flat angles P-C4'-P energy: -115.700 tors. eta vs tors. theta energy: -221.827 Dist. restrs. and SS energy: -176.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -2246.833381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.833381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.964780 (E_RNA) where: Base-Base interactions energy: -1321.255 where: short stacking energy: -619.092 Base-Backbone interact. energy: -1.714 local terms energy: -749.995074 where: bonds (distance) C4'-P energy: -134.907 bonds (distance) P-C4' energy: -158.457 flat angles C4'-P-C4' energy: -163.734 flat angles P-C4'-P energy: -104.999 tors. eta vs tors. theta energy: -187.898 Dist. restrs. and SS energy: -173.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -2094.364872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.364872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.258128 (E_RNA) where: Base-Base interactions energy: -1221.765 where: short stacking energy: -571.162 Base-Backbone interact. energy: 2.517 local terms energy: -707.009875 where: bonds (distance) C4'-P energy: -131.462 bonds (distance) P-C4' energy: -145.873 flat angles C4'-P-C4' energy: -154.803 flat angles P-C4'-P energy: -96.402 tors. eta vs tors. theta energy: -178.471 Dist. restrs. and SS energy: -168.107 (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: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1969.399740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.399740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.584236 (E_RNA) where: Base-Base interactions energy: -1163.740 where: short stacking energy: -558.044 Base-Backbone interact. energy: 3.000 local terms energy: -629.845137 where: bonds (distance) C4'-P energy: -124.407 bonds (distance) P-C4' energy: -142.318 flat angles C4'-P-C4' energy: -146.450 flat angles P-C4'-P energy: -76.991 tors. eta vs tors. theta energy: -139.678 Dist. restrs. and SS energy: -178.816 (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: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1680.745148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.745148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.057939 (E_RNA) where: Base-Base interactions energy: -905.104 where: short stacking energy: -437.029 Base-Backbone interact. energy: -2.220 local terms energy: -582.733902 where: bonds (distance) C4'-P energy: -113.806 bonds (distance) P-C4' energy: -146.468 flat angles C4'-P-C4' energy: -140.570 flat angles P-C4'-P energy: -79.316 tors. eta vs tors. theta energy: -102.574 Dist. restrs. and SS energy: -190.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1550.779587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.779587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.566427 (E_RNA) where: Base-Base interactions energy: -835.542 where: short stacking energy: -395.737 Base-Backbone interact. energy: -1.202 local terms energy: -536.822440 where: bonds (distance) C4'-P energy: -121.100 bonds (distance) P-C4' energy: -117.587 flat angles C4'-P-C4' energy: -138.828 flat angles P-C4'-P energy: -70.805 tors. eta vs tors. theta energy: -88.502 Dist. restrs. and SS energy: -177.213 (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: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1391.828211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.828211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.482373 (E_RNA) where: Base-Base interactions energy: -731.273 where: short stacking energy: -353.921 Base-Backbone interact. energy: -3.313 local terms energy: -492.896853 where: bonds (distance) C4'-P energy: -121.693 bonds (distance) P-C4' energy: -124.145 flat angles C4'-P-C4' energy: -123.698 flat angles P-C4'-P energy: -71.143 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: -164.346 (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: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1266.270458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.270458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.776911 (E_RNA) where: Base-Base interactions energy: -626.816 where: short stacking energy: -277.880 Base-Backbone interact. energy: 0.068 local terms energy: -463.029358 where: bonds (distance) C4'-P energy: -131.194 bonds (distance) P-C4' energy: -125.155 flat angles C4'-P-C4' energy: -113.806 flat angles P-C4'-P energy: -64.658 tors. eta vs tors. theta energy: -28.217 Dist. restrs. and SS energy: -176.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1205.878433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.878433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.744955 (E_RNA) where: Base-Base interactions energy: -588.846 where: short stacking energy: -284.197 Base-Backbone interact. energy: 0.928 local terms energy: -429.827171 where: bonds (distance) C4'-P energy: -101.852 bonds (distance) P-C4' energy: -109.222 flat angles C4'-P-C4' energy: -137.097 flat angles P-C4'-P energy: -59.984 tors. eta vs tors. theta energy: -21.672 Dist. restrs. and SS energy: -188.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -2476.411095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.411095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.714649 (E_RNA) where: Base-Base interactions energy: -1506.331 where: short stacking energy: -724.443 Base-Backbone interact. energy: -1.590 local terms energy: -793.794130 where: bonds (distance) C4'-P energy: -149.876 bonds (distance) P-C4' energy: -144.199 flat angles C4'-P-C4' energy: -155.037 flat angles P-C4'-P energy: -116.995 tors. eta vs tors. theta energy: -227.687 Dist. restrs. and SS energy: -174.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -2415.586813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.586813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.760921 (E_RNA) where: Base-Base interactions energy: -1465.268 where: short stacking energy: -674.692 Base-Backbone interact. energy: -1.942 local terms energy: -769.550498 where: bonds (distance) C4'-P energy: -140.056 bonds (distance) P-C4' energy: -126.557 flat angles C4'-P-C4' energy: -166.127 flat angles P-C4'-P energy: -113.375 tors. eta vs tors. theta energy: -223.435 Dist. restrs. and SS energy: -178.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -2228.123728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.123728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.511245 (E_RNA) where: Base-Base interactions energy: -1349.592 where: short stacking energy: -623.999 Base-Backbone interact. energy: -6.012 local terms energy: -699.906908 where: bonds (distance) C4'-P energy: -125.481 bonds (distance) P-C4' energy: -140.563 flat angles C4'-P-C4' energy: -157.012 flat angles P-C4'-P energy: -100.206 tors. eta vs tors. theta energy: -176.646 Dist. restrs. and SS energy: -172.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -2123.350961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.350961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.589413 (E_RNA) where: Base-Base interactions energy: -1251.295 where: short stacking energy: -572.041 Base-Backbone interact. energy: -0.114 local terms energy: -703.179998 where: bonds (distance) C4'-P energy: -136.728 bonds (distance) P-C4' energy: -144.145 flat angles C4'-P-C4' energy: -155.705 flat angles P-C4'-P energy: -96.420 tors. eta vs tors. theta energy: -170.182 Dist. restrs. and SS energy: -168.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -2004.909243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.909243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.680879 (E_RNA) where: Base-Base interactions energy: -1195.245 where: short stacking energy: -556.588 Base-Backbone interact. energy: -2.598 local terms energy: -636.837400 where: bonds (distance) C4'-P energy: -110.717 bonds (distance) P-C4' energy: -125.872 flat angles C4'-P-C4' energy: -155.641 flat angles P-C4'-P energy: -103.272 tors. eta vs tors. theta energy: -141.335 Dist. restrs. and SS energy: -170.228 (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: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1613.875101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.875101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.228878 (E_RNA) where: Base-Base interactions energy: -863.934 where: short stacking energy: -426.584 Base-Backbone interact. energy: -1.933 local terms energy: -565.362190 where: bonds (distance) C4'-P energy: -114.428 bonds (distance) P-C4' energy: -126.150 flat angles C4'-P-C4' energy: -134.449 flat angles P-C4'-P energy: -78.787 tors. eta vs tors. theta energy: -111.548 Dist. restrs. and SS energy: -182.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1564.636354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.636354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.310413 (E_RNA) where: Base-Base interactions energy: -872.518 where: short stacking energy: -405.834 Base-Backbone interact. energy: 6.815 local terms energy: -524.607654 where: bonds (distance) C4'-P energy: -124.197 bonds (distance) P-C4' energy: -125.919 flat angles C4'-P-C4' energy: -119.482 flat angles P-C4'-P energy: -83.363 tors. eta vs tors. theta energy: -71.648 Dist. restrs. and SS energy: -174.326 (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: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1380.641604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.641604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.217634 (E_RNA) where: Base-Base interactions energy: -747.661 where: short stacking energy: -337.886 Base-Backbone interact. energy: 1.280 local terms energy: -457.836649 where: bonds (distance) C4'-P energy: -108.510 bonds (distance) P-C4' energy: -107.107 flat angles C4'-P-C4' energy: -126.125 flat angles P-C4'-P energy: -58.205 tors. eta vs tors. theta energy: -57.890 Dist. restrs. and SS energy: -176.424 (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: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1287.530527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.530527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.548932 (E_RNA) where: Base-Base interactions energy: -678.232 where: short stacking energy: -308.845 Base-Backbone interact. energy: 0.599 local terms energy: -436.916725 where: bonds (distance) C4'-P energy: -114.613 bonds (distance) P-C4' energy: -103.424 flat angles C4'-P-C4' energy: -116.649 flat angles P-C4'-P energy: -64.167 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: -172.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1226.319495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.319495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.038914 (E_RNA) where: Base-Base interactions energy: -603.176 where: short stacking energy: -276.553 Base-Backbone interact. energy: 4.562 local terms energy: -454.425597 where: bonds (distance) C4'-P energy: -120.256 bonds (distance) P-C4' energy: -119.582 flat angles C4'-P-C4' energy: -118.839 flat angles P-C4'-P energy: -52.174 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: -173.281 (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: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -2469.323599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.323599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.305751 (E_RNA) where: Base-Base interactions energy: -1495.424 where: short stacking energy: -725.481 Base-Backbone interact. energy: -0.329 local terms energy: -794.552826 where: bonds (distance) C4'-P energy: -141.334 bonds (distance) P-C4' energy: -146.111 flat angles C4'-P-C4' energy: -161.510 flat angles P-C4'-P energy: -118.461 tors. eta vs tors. theta energy: -227.136 Dist. restrs. and SS energy: -179.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -2419.271118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.271118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.945592 (E_RNA) where: Base-Base interactions energy: -1427.473 where: short stacking energy: -700.008 Base-Backbone interact. energy: -1.964 local terms energy: -816.508363 where: bonds (distance) C4'-P energy: -148.884 bonds (distance) P-C4' energy: -155.637 flat angles C4'-P-C4' energy: -171.165 flat angles P-C4'-P energy: -119.094 tors. eta vs tors. theta energy: -221.728 Dist. restrs. and SS energy: -173.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -2190.443199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.443199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.119167 (E_RNA) where: Base-Base interactions energy: -1327.147 where: short stacking energy: -589.945 Base-Backbone interact. energy: -2.646 local terms energy: -692.326929 where: bonds (distance) C4'-P energy: -125.712 bonds (distance) P-C4' energy: -132.379 flat angles C4'-P-C4' energy: -158.129 flat angles P-C4'-P energy: -101.272 tors. eta vs tors. theta energy: -174.835 Dist. restrs. and SS energy: -168.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -2084.254936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.254936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.873631 (E_RNA) where: Base-Base interactions energy: -1259.813 where: short stacking energy: -572.120 Base-Backbone interact. energy: -1.160 local terms energy: -657.899876 where: bonds (distance) C4'-P energy: -119.101 bonds (distance) P-C4' energy: -145.032 flat angles C4'-P-C4' energy: -138.953 flat angles P-C4'-P energy: -105.226 tors. eta vs tors. theta energy: -149.589 Dist. restrs. and SS energy: -165.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1994.930720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.930720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.181626 (E_RNA) where: Base-Base interactions energy: -1198.142 where: short stacking energy: -523.786 Base-Backbone interact. energy: -3.906 local terms energy: -615.133839 where: bonds (distance) C4'-P energy: -112.558 bonds (distance) P-C4' energy: -124.965 flat angles C4'-P-C4' energy: -136.180 flat angles P-C4'-P energy: -95.733 tors. eta vs tors. theta energy: -145.698 Dist. restrs. and SS energy: -177.749 (S_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: 326 Temperature: 1.150000 Total energy: -1682.737929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.737929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.374650 (E_RNA) where: Base-Base interactions energy: -923.221 where: short stacking energy: -426.231 Base-Backbone interact. energy: 0.079 local terms energy: -574.232817 where: bonds (distance) C4'-P energy: -148.742 bonds (distance) P-C4' energy: -113.761 flat angles C4'-P-C4' energy: -127.837 flat angles P-C4'-P energy: -89.864 tors. eta vs tors. theta energy: -94.029 Dist. restrs. and SS energy: -185.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1529.827697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.827697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.999959 (E_RNA) where: Base-Base interactions energy: -823.288 where: short stacking energy: -368.070 Base-Backbone interact. energy: 1.254 local terms energy: -526.965670 where: bonds (distance) C4'-P energy: -124.571 bonds (distance) P-C4' energy: -125.976 flat angles C4'-P-C4' energy: -133.576 flat angles P-C4'-P energy: -71.951 tors. eta vs tors. theta energy: -70.891 Dist. restrs. and SS energy: -180.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1426.767461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.767461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.107478 (E_RNA) where: Base-Base interactions energy: -779.218 where: short stacking energy: -343.173 Base-Backbone interact. energy: 4.036 local terms energy: -475.925701 where: bonds (distance) C4'-P energy: -126.444 bonds (distance) P-C4' energy: -113.502 flat angles C4'-P-C4' energy: -108.947 flat angles P-C4'-P energy: -61.932 tors. eta vs tors. theta energy: -65.100 Dist. restrs. and SS energy: -175.660 (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: 326 Temperature: 1.300000 Total energy: -1283.010413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.010413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.043033 (E_RNA) where: Base-Base interactions energy: -671.458 where: short stacking energy: -289.516 Base-Backbone interact. energy: 3.034 local terms energy: -440.618304 where: bonds (distance) C4'-P energy: -104.255 bonds (distance) P-C4' energy: -123.670 flat angles C4'-P-C4' energy: -111.387 flat angles P-C4'-P energy: -65.398 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: -173.967 (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: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1182.927439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.927439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.796498 (E_RNA) where: Base-Base interactions energy: -601.864 where: short stacking energy: -252.031 Base-Backbone interact. energy: 5.209 local terms energy: -414.141778 where: bonds (distance) C4'-P energy: -97.557 bonds (distance) P-C4' energy: -129.787 flat angles C4'-P-C4' energy: -108.732 flat angles P-C4'-P energy: -62.547 tors. eta vs tors. theta energy: -15.520 Dist. restrs. and SS energy: -172.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -2469.449142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.449142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.599789 (E_RNA) where: Base-Base interactions energy: -1500.348 where: short stacking energy: -703.587 Base-Backbone interact. energy: 1.264 local terms energy: -785.515443 where: bonds (distance) C4'-P energy: -135.247 bonds (distance) P-C4' energy: -151.877 flat angles C4'-P-C4' energy: -167.391 flat angles P-C4'-P energy: -105.299 tors. eta vs tors. theta energy: -225.702 Dist. restrs. and SS energy: -184.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -2408.124324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.124324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.347687 (E_RNA) where: Base-Base interactions energy: -1492.075 where: short stacking energy: -708.831 Base-Backbone interact. energy: -0.565 local terms energy: -741.707347 where: bonds (distance) C4'-P energy: -129.849 bonds (distance) P-C4' energy: -129.837 flat angles C4'-P-C4' energy: -171.692 flat angles P-C4'-P energy: -97.951 tors. eta vs tors. theta energy: -212.378 Dist. restrs. and SS energy: -173.777 (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: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -2209.543736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.543736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.975499 (E_RNA) where: Base-Base interactions energy: -1317.049 where: short stacking energy: -622.452 Base-Backbone interact. energy: -3.728 local terms energy: -713.197798 where: bonds (distance) C4'-P energy: -126.757 bonds (distance) P-C4' energy: -139.622 flat angles C4'-P-C4' energy: -165.644 flat angles P-C4'-P energy: -99.721 tors. eta vs tors. theta energy: -181.455 Dist. restrs. and SS energy: -175.568 (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: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -2092.853756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.853756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.327800 (E_RNA) where: Base-Base interactions energy: -1234.677 where: short stacking energy: -580.326 Base-Backbone interact. energy: 1.115 local terms energy: -689.765435 where: bonds (distance) C4'-P energy: -144.659 bonds (distance) P-C4' energy: -147.533 flat angles C4'-P-C4' energy: -134.405 flat angles P-C4'-P energy: -95.211 tors. eta vs tors. theta energy: -167.958 Dist. restrs. and SS energy: -169.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1961.651269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.651269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.760836 (E_RNA) where: Base-Base interactions energy: -1134.673 where: short stacking energy: -501.885 Base-Backbone interact. energy: 3.451 local terms energy: -658.538601 where: bonds (distance) C4'-P energy: -130.873 bonds (distance) P-C4' energy: -151.197 flat angles C4'-P-C4' energy: -132.767 flat angles P-C4'-P energy: -98.436 tors. eta vs tors. theta energy: -145.266 Dist. restrs. and SS energy: -171.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1689.324757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.324757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.372483 (E_RNA) where: Base-Base interactions energy: -944.114 where: short stacking energy: -453.253 Base-Backbone interact. energy: -0.675 local terms energy: -548.583628 where: bonds (distance) C4'-P energy: -118.974 bonds (distance) P-C4' energy: -117.172 flat angles C4'-P-C4' energy: -128.098 flat angles P-C4'-P energy: -84.734 tors. eta vs tors. theta energy: -99.607 Dist. restrs. and SS energy: -195.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1555.138960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.138960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.376166 (E_RNA) where: Base-Base interactions energy: -849.969 where: short stacking energy: -419.542 Base-Backbone interact. energy: 1.897 local terms energy: -527.303283 where: bonds (distance) C4'-P energy: -115.826 bonds (distance) P-C4' energy: -113.616 flat angles C4'-P-C4' energy: -135.446 flat angles P-C4'-P energy: -79.798 tors. eta vs tors. theta energy: -82.618 Dist. restrs. and SS energy: -179.763 (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: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1437.800346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.800346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.466203 (E_RNA) where: Base-Base interactions energy: -765.618 where: short stacking energy: -340.153 Base-Backbone interact. energy: 6.445 local terms energy: -506.292842 where: bonds (distance) C4'-P energy: -130.868 bonds (distance) P-C4' energy: -134.960 flat angles C4'-P-C4' energy: -107.790 flat angles P-C4'-P energy: -80.338 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: -172.334 (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: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1202.247575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.247575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.272043 (E_RNA) where: Base-Base interactions energy: -595.774 where: short stacking energy: -278.279 Base-Backbone interact. energy: 0.607 local terms energy: -439.105257 where: bonds (distance) C4'-P energy: -126.905 bonds (distance) P-C4' energy: -119.894 flat angles C4'-P-C4' energy: -87.161 flat angles P-C4'-P energy: -77.147 tors. eta vs tors. theta energy: -27.998 Dist. restrs. and SS energy: -167.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1202.007271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.007271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.530995 (E_RNA) where: Base-Base interactions energy: -575.645 where: short stacking energy: -259.183 Base-Backbone interact. energy: -1.718 local terms energy: -449.168178 where: bonds (distance) C4'-P energy: -114.609 bonds (distance) P-C4' energy: -132.753 flat angles C4'-P-C4' energy: -107.402 flat angles P-C4'-P energy: -78.998 tors. eta vs tors. theta energy: -15.406 Dist. restrs. and SS energy: -175.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -2469.628796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.628796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.795429 (E_RNA) where: Base-Base interactions energy: -1509.428 where: short stacking energy: -722.650 Base-Backbone interact. energy: -2.351 local terms energy: -781.016027 where: bonds (distance) C4'-P energy: -138.060 bonds (distance) P-C4' energy: -137.040 flat angles C4'-P-C4' energy: -166.071 flat angles P-C4'-P energy: -112.921 tors. eta vs tors. theta energy: -226.923 Dist. restrs. and SS energy: -176.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -2381.783028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.783028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.961227 (E_RNA) where: Base-Base interactions energy: -1458.450 where: short stacking energy: -667.496 Base-Backbone interact. energy: -1.367 local terms energy: -754.144739 where: bonds (distance) C4'-P energy: -146.529 bonds (distance) P-C4' energy: -145.958 flat angles C4'-P-C4' energy: -166.538 flat angles P-C4'-P energy: -96.113 tors. eta vs tors. theta energy: -199.007 Dist. restrs. and SS energy: -167.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -2216.189123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.189123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.960733 (E_RNA) where: Base-Base interactions energy: -1348.677 where: short stacking energy: -617.462 Base-Backbone interact. energy: 2.257 local terms energy: -692.540576 where: bonds (distance) C4'-P energy: -128.631 bonds (distance) P-C4' energy: -141.850 flat angles C4'-P-C4' energy: -144.186 flat angles P-C4'-P energy: -90.242 tors. eta vs tors. theta energy: -187.631 Dist. restrs. and SS energy: -177.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -2102.072398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.072398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.585312 (E_RNA) where: Base-Base interactions energy: -1247.206 where: short stacking energy: -594.366 Base-Backbone interact. energy: 0.186 local terms energy: -688.565185 where: bonds (distance) C4'-P energy: -147.654 bonds (distance) P-C4' energy: -119.498 flat angles C4'-P-C4' energy: -151.239 flat angles P-C4'-P energy: -107.763 tors. eta vs tors. theta energy: -162.411 Dist. restrs. and SS energy: -166.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1944.183520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.183520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.102371 (E_RNA) where: Base-Base interactions energy: -1144.532 where: short stacking energy: -504.790 Base-Backbone interact. energy: -2.564 local terms energy: -619.005945 where: bonds (distance) C4'-P energy: -137.283 bonds (distance) P-C4' energy: -117.632 flat angles C4'-P-C4' energy: -143.518 flat angles P-C4'-P energy: -90.658 tors. eta vs tors. theta energy: -129.915 Dist. restrs. and SS energy: -178.081 (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: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1714.765150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.765150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.181122 (E_RNA) where: Base-Base interactions energy: -932.367 where: short stacking energy: -459.898 Base-Backbone interact. energy: -0.916 local terms energy: -599.898312 where: bonds (distance) C4'-P energy: -119.156 bonds (distance) P-C4' energy: -129.508 flat angles C4'-P-C4' energy: -139.508 flat angles P-C4'-P energy: -101.011 tors. eta vs tors. theta energy: -110.715 Dist. restrs. and SS energy: -181.584 (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: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1592.958520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.958520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.018314 (E_RNA) where: Base-Base interactions energy: -862.098 where: short stacking energy: -409.216 Base-Backbone interact. energy: 2.580 local terms energy: -558.500881 where: bonds (distance) C4'-P energy: -118.674 bonds (distance) P-C4' energy: -133.110 flat angles C4'-P-C4' energy: -143.595 flat angles P-C4'-P energy: -73.273 tors. eta vs tors. theta energy: -89.849 Dist. restrs. and SS energy: -174.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1480.531987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.531987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.428813 (E_RNA) where: Base-Base interactions energy: -783.805 where: short stacking energy: -342.560 Base-Backbone interact. energy: -2.643 local terms energy: -518.980869 where: bonds (distance) C4'-P energy: -122.807 bonds (distance) P-C4' energy: -124.524 flat angles C4'-P-C4' energy: -135.807 flat angles P-C4'-P energy: -73.018 tors. eta vs tors. theta energy: -62.824 Dist. restrs. and SS energy: -175.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1242.948045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.948045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.374731 (E_RNA) where: Base-Base interactions energy: -638.456 where: short stacking energy: -313.924 Base-Backbone interact. energy: -2.939 local terms energy: -416.980318 where: bonds (distance) C4'-P energy: -117.191 bonds (distance) P-C4' energy: -123.163 flat angles C4'-P-C4' energy: -87.342 flat angles P-C4'-P energy: -56.967 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: -184.573 (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: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1193.357514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.357514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.720625 (E_RNA) where: Base-Base interactions energy: -585.082 where: short stacking energy: -266.684 Base-Backbone interact. energy: -0.989 local terms energy: -432.649463 where: bonds (distance) C4'-P energy: -116.828 bonds (distance) P-C4' energy: -121.146 flat angles C4'-P-C4' energy: -97.371 flat angles P-C4'-P energy: -77.780 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: -174.637 (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: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -2457.205023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.205023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.919184 (E_RNA) where: Base-Base interactions energy: -1498.404 where: short stacking energy: -704.801 Base-Backbone interact. energy: -3.215 local terms energy: -775.300012 where: bonds (distance) C4'-P energy: -135.759 bonds (distance) P-C4' energy: -145.260 flat angles C4'-P-C4' energy: -167.663 flat angles P-C4'-P energy: -108.380 tors. eta vs tors. theta energy: -218.238 Dist. restrs. and SS energy: -180.286 (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: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -2439.409851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.409851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.776176 (E_RNA) where: Base-Base interactions energy: -1455.074 where: short stacking energy: -704.956 Base-Backbone interact. energy: -0.718 local terms energy: -807.983956 where: bonds (distance) C4'-P energy: -151.618 bonds (distance) P-C4' energy: -138.237 flat angles C4'-P-C4' energy: -172.069 flat angles P-C4'-P energy: -119.313 tors. eta vs tors. theta energy: -226.747 Dist. restrs. and SS energy: -175.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -2232.244869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.244869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.959058 (E_RNA) where: Base-Base interactions energy: -1349.835 where: short stacking energy: -608.598 Base-Backbone interact. energy: 1.009 local terms energy: -714.132907 where: bonds (distance) C4'-P energy: -124.067 bonds (distance) P-C4' energy: -138.795 flat angles C4'-P-C4' energy: -158.653 flat angles P-C4'-P energy: -97.677 tors. eta vs tors. theta energy: -194.941 Dist. restrs. and SS energy: -169.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -2125.177263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.177263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.419991 (E_RNA) where: Base-Base interactions energy: -1258.562 where: short stacking energy: -568.662 Base-Backbone interact. energy: -0.405 local terms energy: -699.452944 where: bonds (distance) C4'-P energy: -138.554 bonds (distance) P-C4' energy: -130.101 flat angles C4'-P-C4' energy: -155.685 flat angles P-C4'-P energy: -101.169 tors. eta vs tors. theta energy: -173.945 Dist. restrs. and SS energy: -166.757 (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: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1969.711087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.711087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.639996 (E_RNA) where: Base-Base interactions energy: -1151.375 where: short stacking energy: -528.425 Base-Backbone interact. energy: -1.121 local terms energy: -634.144032 where: bonds (distance) C4'-P energy: -128.803 bonds (distance) P-C4' energy: -153.609 flat angles C4'-P-C4' energy: -125.529 flat angles P-C4'-P energy: -88.920 tors. eta vs tors. theta energy: -137.284 Dist. restrs. and SS energy: -183.071 (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: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1729.905062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.905062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.075806 (E_RNA) where: Base-Base interactions energy: -938.651 where: short stacking energy: -451.602 Base-Backbone interact. energy: 2.338 local terms energy: -606.762235 where: bonds (distance) C4'-P energy: -133.394 bonds (distance) P-C4' energy: -137.850 flat angles C4'-P-C4' energy: -133.714 flat angles P-C4'-P energy: -90.349 tors. eta vs tors. theta energy: -111.456 Dist. restrs. and SS energy: -186.829 (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: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1534.073456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.073456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.001541 (E_RNA) where: Base-Base interactions energy: -863.495 where: short stacking energy: -388.769 Base-Backbone interact. energy: -4.414 local terms energy: -486.092317 where: bonds (distance) C4'-P energy: -120.369 bonds (distance) P-C4' energy: -111.638 flat angles C4'-P-C4' energy: -124.825 flat angles P-C4'-P energy: -65.077 tors. eta vs tors. theta energy: -64.184 Dist. restrs. and SS energy: -180.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1505.167499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.167499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.025422 (E_RNA) where: Base-Base interactions energy: -784.269 where: short stacking energy: -355.295 Base-Backbone interact. energy: 0.171 local terms energy: -553.927489 where: bonds (distance) C4'-P energy: -127.934 bonds (distance) P-C4' energy: -152.743 flat angles C4'-P-C4' energy: -126.795 flat angles P-C4'-P energy: -65.042 tors. eta vs tors. theta energy: -81.413 Dist. restrs. and SS energy: -167.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1259.651618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.651618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.196109 (E_RNA) where: Base-Base interactions energy: -609.953 where: short stacking energy: -274.985 Base-Backbone interact. energy: -4.203 local terms energy: -478.040329 where: bonds (distance) C4'-P energy: -120.651 bonds (distance) P-C4' energy: -129.849 flat angles C4'-P-C4' energy: -127.158 flat angles P-C4'-P energy: -55.337 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: -167.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1179.824320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.824320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.128956 (E_RNA) where: Base-Base interactions energy: -594.501 where: short stacking energy: -265.405 Base-Backbone interact. energy: -0.414 local terms energy: -412.213671 where: bonds (distance) C4'-P energy: -115.264 bonds (distance) P-C4' energy: -107.106 flat angles C4'-P-C4' energy: -110.008 flat angles P-C4'-P energy: -62.534 tors. eta vs tors. theta energy: -17.302 Dist. restrs. and SS energy: -172.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -2457.684128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.684128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.697609 (E_RNA) where: Base-Base interactions energy: -1486.589 where: short stacking energy: -714.732 Base-Backbone interact. energy: -4.091 local terms energy: -790.016987 where: bonds (distance) C4'-P energy: -150.711 bonds (distance) P-C4' energy: -140.331 flat angles C4'-P-C4' energy: -171.213 flat angles P-C4'-P energy: -109.839 tors. eta vs tors. theta energy: -217.922 Dist. restrs. and SS energy: -176.987 (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: 330 Temperature: 0.950000 Total energy: -2428.281065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.281065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.967654 (E_RNA) where: Base-Base interactions energy: -1486.056 where: short stacking energy: -719.210 Base-Backbone interact. energy: -3.724 local terms energy: -763.188133 where: bonds (distance) C4'-P energy: -135.746 bonds (distance) P-C4' energy: -142.709 flat angles C4'-P-C4' energy: -160.283 flat angles P-C4'-P energy: -103.587 tors. eta vs tors. theta energy: -220.864 Dist. restrs. and SS energy: -175.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -2236.074240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.074240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.984593 (E_RNA) where: Base-Base interactions energy: -1341.754 where: short stacking energy: -644.412 Base-Backbone interact. energy: -1.007 local terms energy: -719.224229 where: bonds (distance) C4'-P energy: -143.797 bonds (distance) P-C4' energy: -136.198 flat angles C4'-P-C4' energy: -156.251 flat angles P-C4'-P energy: -97.358 tors. eta vs tors. theta energy: -185.620 Dist. restrs. and SS energy: -174.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -2088.080830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.080830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.204272 (E_RNA) where: Base-Base interactions energy: -1252.482 where: short stacking energy: -548.209 Base-Backbone interact. energy: -2.141 local terms energy: -663.581901 where: bonds (distance) C4'-P energy: -112.240 bonds (distance) P-C4' energy: -137.351 flat angles C4'-P-C4' energy: -170.316 flat angles P-C4'-P energy: -94.089 tors. eta vs tors. theta energy: -149.586 Dist. restrs. and SS energy: -169.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1965.086717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.086717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.683075 (E_RNA) where: Base-Base interactions energy: -1153.444 where: short stacking energy: -511.673 Base-Backbone interact. energy: -0.443 local terms energy: -636.796604 where: bonds (distance) C4'-P energy: -128.427 bonds (distance) P-C4' energy: -141.706 flat angles C4'-P-C4' energy: -134.363 flat angles P-C4'-P energy: -96.038 tors. eta vs tors. theta energy: -136.263 Dist. restrs. and SS energy: -174.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1766.034462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.034462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.724032 (E_RNA) where: Base-Base interactions energy: -984.694 where: short stacking energy: -471.642 Base-Backbone interact. energy: -2.262 local terms energy: -592.768066 where: bonds (distance) C4'-P energy: -115.216 bonds (distance) P-C4' energy: -124.060 flat angles C4'-P-C4' energy: -129.428 flat angles P-C4'-P energy: -103.450 tors. eta vs tors. theta energy: -120.615 Dist. restrs. and SS energy: -186.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1571.808765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.808765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.838834 (E_RNA) where: Base-Base interactions energy: -853.417 where: short stacking energy: -384.323 Base-Backbone interact. energy: 3.957 local terms energy: -544.379288 where: bonds (distance) C4'-P energy: -124.303 bonds (distance) P-C4' energy: -128.000 flat angles C4'-P-C4' energy: -128.749 flat angles P-C4'-P energy: -78.127 tors. eta vs tors. theta energy: -85.200 Dist. restrs. and SS energy: -177.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1503.719918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.719918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.216025 (E_RNA) where: Base-Base interactions energy: -806.731 where: short stacking energy: -366.096 Base-Backbone interact. energy: -0.675 local terms energy: -522.809473 where: bonds (distance) C4'-P energy: -119.262 bonds (distance) P-C4' energy: -129.258 flat angles C4'-P-C4' energy: -117.168 flat angles P-C4'-P energy: -81.994 tors. eta vs tors. theta energy: -75.128 Dist. restrs. and SS energy: -173.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1235.758834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.758834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.833284 (E_RNA) where: Base-Base interactions energy: -601.145 where: short stacking energy: -267.042 Base-Backbone interact. energy: 2.071 local terms energy: -460.759100 where: bonds (distance) C4'-P energy: -122.019 bonds (distance) P-C4' energy: -135.947 flat angles C4'-P-C4' energy: -114.765 flat angles P-C4'-P energy: -51.445 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: -175.926 (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: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1174.536778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.536778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.543157 (E_RNA) where: Base-Base interactions energy: -580.733 where: short stacking energy: -252.224 Base-Backbone interact. energy: 2.195 local terms energy: -430.006084 where: bonds (distance) C4'-P energy: -108.193 bonds (distance) P-C4' energy: -91.161 flat angles C4'-P-C4' energy: -125.416 flat angles P-C4'-P energy: -69.067 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: -165.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -2457.103955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.103955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.723870 (E_RNA) where: Base-Base interactions energy: -1469.685 where: short stacking energy: -685.923 Base-Backbone interact. energy: -4.453 local terms energy: -803.586482 where: bonds (distance) C4'-P energy: -152.278 bonds (distance) P-C4' energy: -153.778 flat angles C4'-P-C4' energy: -168.630 flat angles P-C4'-P energy: -116.644 tors. eta vs tors. theta energy: -212.256 Dist. restrs. and SS energy: -179.380 (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: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -2407.315966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.315966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.217412 (E_RNA) where: Base-Base interactions energy: -1488.277 where: short stacking energy: -691.853 Base-Backbone interact. energy: -1.982 local terms energy: -742.958636 where: bonds (distance) C4'-P energy: -134.959 bonds (distance) P-C4' energy: -131.154 flat angles C4'-P-C4' energy: -162.231 flat angles P-C4'-P energy: -102.371 tors. eta vs tors. theta energy: -212.244 Dist. restrs. and SS energy: -174.099 (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: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -2272.967578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.967578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.161030 (E_RNA) where: Base-Base interactions energy: -1385.801 where: short stacking energy: -649.008 Base-Backbone interact. energy: -0.774 local terms energy: -712.585935 where: bonds (distance) C4'-P energy: -134.353 bonds (distance) P-C4' energy: -148.985 flat angles C4'-P-C4' energy: -150.685 flat angles P-C4'-P energy: -88.541 tors. eta vs tors. theta energy: -190.022 Dist. restrs. and SS energy: -173.807 (S_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: 331 Temperature: 1.050000 Total energy: -2065.754486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.754486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.750650 (E_RNA) where: Base-Base interactions energy: -1247.172 where: short stacking energy: -589.597 Base-Backbone interact. energy: 2.197 local terms energy: -649.775498 where: bonds (distance) C4'-P energy: -119.052 bonds (distance) P-C4' energy: -133.769 flat angles C4'-P-C4' energy: -138.181 flat angles P-C4'-P energy: -92.908 tors. eta vs tors. theta energy: -165.865 Dist. restrs. and SS energy: -171.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -2017.292001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.292001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.840002 (E_RNA) where: Base-Base interactions energy: -1196.114 where: short stacking energy: -555.473 Base-Backbone interact. energy: -0.731 local terms energy: -644.994684 where: bonds (distance) C4'-P energy: -118.020 bonds (distance) P-C4' energy: -139.824 flat angles C4'-P-C4' energy: -142.622 flat angles P-C4'-P energy: -89.674 tors. eta vs tors. theta energy: -154.854 Dist. restrs. and SS energy: -175.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1754.010743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.010743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.686006 (E_RNA) where: Base-Base interactions energy: -1014.259 where: short stacking energy: -476.068 Base-Backbone interact. energy: -3.454 local terms energy: -549.972772 where: bonds (distance) C4'-P energy: -121.818 bonds (distance) P-C4' energy: -115.790 flat angles C4'-P-C4' energy: -132.741 flat angles P-C4'-P energy: -70.015 tors. eta vs tors. theta energy: -109.609 Dist. restrs. and SS energy: -186.325 (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: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1526.268689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.268689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.262596 (E_RNA) where: Base-Base interactions energy: -815.263 where: short stacking energy: -388.393 Base-Backbone interact. energy: 3.317 local terms energy: -539.316969 where: bonds (distance) C4'-P energy: -114.471 bonds (distance) P-C4' energy: -138.240 flat angles C4'-P-C4' energy: -113.368 flat angles P-C4'-P energy: -99.752 tors. eta vs tors. theta energy: -73.486 Dist. restrs. and SS energy: -175.006 (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: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1409.563387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.563387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.554599 (E_RNA) where: Base-Base interactions energy: -769.694 where: short stacking energy: -331.635 Base-Backbone interact. energy: -3.126 local terms energy: -454.735140 where: bonds (distance) C4'-P energy: -107.798 bonds (distance) P-C4' energy: -107.788 flat angles C4'-P-C4' energy: -110.237 flat angles P-C4'-P energy: -73.015 tors. eta vs tors. theta energy: -55.897 Dist. restrs. and SS energy: -182.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1281.921324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.921324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.307420 (E_RNA) where: Base-Base interactions energy: -655.279 where: short stacking energy: -300.302 Base-Backbone interact. energy: 0.165 local terms energy: -453.193578 where: bonds (distance) C4'-P energy: -130.422 bonds (distance) P-C4' energy: -120.791 flat angles C4'-P-C4' energy: -111.357 flat angles P-C4'-P energy: -55.049 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: -173.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1212.935842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.935842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.531126 (E_RNA) where: Base-Base interactions energy: -632.069 where: short stacking energy: -286.489 Base-Backbone interact. energy: -3.424 local terms energy: -394.038383 where: bonds (distance) C4'-P energy: -80.236 bonds (distance) P-C4' energy: -118.379 flat angles C4'-P-C4' energy: -96.599 flat angles P-C4'-P energy: -63.133 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: -183.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -2437.320660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.320660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.327549 (E_RNA) where: Base-Base interactions energy: -1476.177 where: short stacking energy: -675.159 Base-Backbone interact. energy: -3.114 local terms energy: -778.036378 where: bonds (distance) C4'-P energy: -140.511 bonds (distance) P-C4' energy: -153.754 flat angles C4'-P-C4' energy: -159.027 flat angles P-C4'-P energy: -110.238 tors. eta vs tors. theta energy: -214.506 Dist. restrs. and SS energy: -179.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -2406.387571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.387571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.838411 (E_RNA) where: Base-Base interactions energy: -1456.532 where: short stacking energy: -678.340 Base-Backbone interact. energy: -1.432 local terms energy: -771.873664 where: bonds (distance) C4'-P energy: -119.503 bonds (distance) P-C4' energy: -156.708 flat angles C4'-P-C4' energy: -165.656 flat angles P-C4'-P energy: -106.890 tors. eta vs tors. theta energy: -223.116 Dist. restrs. and SS energy: -176.549 (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: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -2279.777734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.777734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.959580 (E_RNA) where: Base-Base interactions energy: -1377.606 where: short stacking energy: -651.246 Base-Backbone interact. energy: -3.409 local terms energy: -730.944717 where: bonds (distance) C4'-P energy: -122.784 bonds (distance) P-C4' energy: -138.890 flat angles C4'-P-C4' energy: -155.514 flat angles P-C4'-P energy: -114.916 tors. eta vs tors. theta energy: -198.841 Dist. restrs. and SS energy: -167.818 (S_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: 332 Temperature: 1.050000 Total energy: -2093.739370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.739370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.541824 (E_RNA) where: Base-Base interactions energy: -1247.653 where: short stacking energy: -570.096 Base-Backbone interact. energy: -2.952 local terms energy: -677.936742 where: bonds (distance) C4'-P energy: -130.133 bonds (distance) P-C4' energy: -126.479 flat angles C4'-P-C4' energy: -144.595 flat angles P-C4'-P energy: -111.616 tors. eta vs tors. theta energy: -165.113 Dist. restrs. and SS energy: -165.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -2003.952478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.952478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.317004 (E_RNA) where: Base-Base interactions energy: -1173.682 where: short stacking energy: -535.488 Base-Backbone interact. energy: -4.970 local terms energy: -651.664134 where: bonds (distance) C4'-P energy: -122.246 bonds (distance) P-C4' energy: -136.906 flat angles C4'-P-C4' energy: -156.375 flat angles P-C4'-P energy: -98.912 tors. eta vs tors. theta energy: -137.225 Dist. restrs. and SS energy: -173.635 (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: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1722.714145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.714145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.088951 (E_RNA) where: Base-Base interactions energy: -942.744 where: short stacking energy: -413.398 Base-Backbone interact. energy: -0.061 local terms energy: -593.283750 where: bonds (distance) C4'-P energy: -139.145 bonds (distance) P-C4' energy: -143.446 flat angles C4'-P-C4' energy: -126.165 flat angles P-C4'-P energy: -84.079 tors. eta vs tors. theta energy: -100.448 Dist. restrs. and SS energy: -186.625 (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: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1562.173609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.173609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.487956 (E_RNA) where: Base-Base interactions energy: -846.270 where: short stacking energy: -412.998 Base-Backbone interact. energy: -0.552 local terms energy: -545.665928 where: bonds (distance) C4'-P energy: -107.180 bonds (distance) P-C4' energy: -126.830 flat angles C4'-P-C4' energy: -138.298 flat angles P-C4'-P energy: -69.219 tors. eta vs tors. theta energy: -104.139 Dist. restrs. and SS energy: -169.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1427.646107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.646107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.896023 (E_RNA) where: Base-Base interactions energy: -783.147 where: short stacking energy: -346.675 Base-Backbone interact. energy: 3.222 local terms energy: -480.971186 where: bonds (distance) C4'-P energy: -124.852 bonds (distance) P-C4' energy: -125.264 flat angles C4'-P-C4' energy: -116.988 flat angles P-C4'-P energy: -73.194 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: -166.750 (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: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1243.823766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.823766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.914048 (E_RNA) where: Base-Base interactions energy: -636.042 where: short stacking energy: -296.397 Base-Backbone interact. energy: -0.075 local terms energy: -439.797358 where: bonds (distance) C4'-P energy: -93.336 bonds (distance) P-C4' energy: -125.748 flat angles C4'-P-C4' energy: -116.386 flat angles P-C4'-P energy: -71.877 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: -167.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1220.578991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.578991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.889668 (E_RNA) where: Base-Base interactions energy: -596.016 where: short stacking energy: -266.240 Base-Backbone interact. energy: 5.046 local terms energy: -451.918758 where: bonds (distance) C4'-P energy: -104.181 bonds (distance) P-C4' energy: -116.509 flat angles C4'-P-C4' energy: -111.996 flat angles P-C4'-P energy: -86.692 tors. eta vs tors. theta energy: -32.541 Dist. restrs. and SS energy: -177.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -2454.977317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.977317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.951602 (E_RNA) where: Base-Base interactions energy: -1486.753 where: short stacking energy: -688.020 Base-Backbone interact. energy: 0.457 local terms energy: -793.655028 where: bonds (distance) C4'-P energy: -137.624 bonds (distance) P-C4' energy: -159.377 flat angles C4'-P-C4' energy: -171.025 flat angles P-C4'-P energy: -107.270 tors. eta vs tors. theta energy: -218.358 Dist. restrs. and SS energy: -175.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -2463.364507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.364507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.059342 (E_RNA) where: Base-Base interactions energy: -1499.371 where: short stacking energy: -703.779 Base-Backbone interact. energy: -1.916 local terms energy: -790.771896 where: bonds (distance) C4'-P energy: -155.217 bonds (distance) P-C4' energy: -139.005 flat angles C4'-P-C4' energy: -170.997 flat angles P-C4'-P energy: -106.534 tors. eta vs tors. theta energy: -219.019 Dist. restrs. and SS energy: -171.305 (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: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -2223.078281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.078281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.958716 (E_RNA) where: Base-Base interactions energy: -1316.069 where: short stacking energy: -627.541 Base-Backbone interact. energy: -0.930 local terms energy: -732.959484 where: bonds (distance) C4'-P energy: -130.566 bonds (distance) P-C4' energy: -145.897 flat angles C4'-P-C4' energy: -163.571 flat angles P-C4'-P energy: -108.610 tors. eta vs tors. theta energy: -184.315 Dist. restrs. and SS energy: -173.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -2142.680473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.680473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.166189 (E_RNA) where: Base-Base interactions energy: -1271.175 where: short stacking energy: -596.662 Base-Backbone interact. energy: -0.328 local terms energy: -697.662570 where: bonds (distance) C4'-P energy: -120.010 bonds (distance) P-C4' energy: -143.104 flat angles C4'-P-C4' energy: -139.310 flat angles P-C4'-P energy: -106.798 tors. eta vs tors. theta energy: -188.441 Dist. restrs. and SS energy: -173.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1917.611434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.611434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.889520 (E_RNA) where: Base-Base interactions energy: -1093.134 where: short stacking energy: -499.728 Base-Backbone interact. energy: 1.029 local terms energy: -647.783957 where: bonds (distance) C4'-P energy: -129.973 bonds (distance) P-C4' energy: -143.000 flat angles C4'-P-C4' energy: -142.304 flat angles P-C4'-P energy: -98.470 tors. eta vs tors. theta energy: -134.036 Dist. restrs. and SS energy: -177.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1669.070149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.070149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.734436 (E_RNA) where: Base-Base interactions energy: -943.227 where: short stacking energy: -433.267 Base-Backbone interact. energy: -0.972 local terms energy: -542.535500 where: bonds (distance) C4'-P energy: -117.265 bonds (distance) P-C4' energy: -113.705 flat angles C4'-P-C4' energy: -128.329 flat angles P-C4'-P energy: -87.436 tors. eta vs tors. theta energy: -95.800 Dist. restrs. and SS energy: -182.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1583.235621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.235621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.352769 (E_RNA) where: Base-Base interactions energy: -848.082 where: short stacking energy: -393.875 Base-Backbone interact. energy: 1.889 local terms energy: -554.159583 where: bonds (distance) C4'-P energy: -116.135 bonds (distance) P-C4' energy: -128.354 flat angles C4'-P-C4' energy: -130.650 flat angles P-C4'-P energy: -93.203 tors. eta vs tors. theta energy: -85.817 Dist. restrs. and SS energy: -182.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1440.928977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.928977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.507961 (E_RNA) where: Base-Base interactions energy: -744.120 where: short stacking energy: -366.279 Base-Backbone interact. energy: -1.669 local terms energy: -507.718901 where: bonds (distance) C4'-P energy: -118.111 bonds (distance) P-C4' energy: -118.718 flat angles C4'-P-C4' energy: -122.731 flat angles P-C4'-P energy: -71.320 tors. eta vs tors. theta energy: -76.840 Dist. restrs. and SS energy: -187.421 (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: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1216.175739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.175739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.287118 (E_RNA) where: Base-Base interactions energy: -589.347 where: short stacking energy: -262.839 Base-Backbone interact. energy: 1.654 local terms energy: -448.594484 where: bonds (distance) C4'-P energy: -107.653 bonds (distance) P-C4' energy: -140.866 flat angles C4'-P-C4' energy: -114.395 flat angles P-C4'-P energy: -66.245 tors. eta vs tors. theta energy: -19.435 Dist. restrs. and SS energy: -179.889 (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: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1247.306879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.306879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.995799 (E_RNA) where: Base-Base interactions energy: -620.474 where: short stacking energy: -287.456 Base-Backbone interact. energy: -2.513 local terms energy: -443.009378 where: bonds (distance) C4'-P energy: -122.622 bonds (distance) P-C4' energy: -120.115 flat angles C4'-P-C4' energy: -107.205 flat angles P-C4'-P energy: -67.869 tors. eta vs tors. theta energy: -25.198 Dist. restrs. and SS energy: -181.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -2537.951437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.951437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.496056 (E_RNA) where: Base-Base interactions energy: -1549.939 where: short stacking energy: -736.834 Base-Backbone interact. energy: -0.306 local terms energy: -811.250794 where: bonds (distance) C4'-P energy: -137.913 bonds (distance) P-C4' energy: -143.689 flat angles C4'-P-C4' energy: -167.753 flat angles P-C4'-P energy: -121.501 tors. eta vs tors. theta energy: -240.394 Dist. restrs. and SS energy: -176.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -2427.417482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.417482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.531648 (E_RNA) where: Base-Base interactions energy: -1489.767 where: short stacking energy: -708.876 Base-Backbone interact. energy: 0.103 local terms energy: -761.867428 where: bonds (distance) C4'-P energy: -133.326 bonds (distance) P-C4' energy: -140.664 flat angles C4'-P-C4' energy: -164.289 flat angles P-C4'-P energy: -103.013 tors. eta vs tors. theta energy: -220.575 Dist. restrs. and SS energy: -175.886 (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: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -2310.889240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.889240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.717551 (E_RNA) where: Base-Base interactions energy: -1398.613 where: short stacking energy: -647.522 Base-Backbone interact. energy: 0.515 local terms energy: -746.619938 where: bonds (distance) C4'-P energy: -136.583 bonds (distance) P-C4' energy: -147.615 flat angles C4'-P-C4' energy: -160.792 flat angles P-C4'-P energy: -100.780 tors. eta vs tors. theta energy: -200.850 Dist. restrs. and SS energy: -166.172 (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: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -2153.226884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.226884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.972925 (E_RNA) where: Base-Base interactions energy: -1266.459 where: short stacking energy: -588.114 Base-Backbone interact. energy: 0.459 local terms energy: -706.972054 where: bonds (distance) C4'-P energy: -129.884 bonds (distance) P-C4' energy: -133.242 flat angles C4'-P-C4' energy: -156.349 flat angles P-C4'-P energy: -101.902 tors. eta vs tors. theta energy: -185.596 Dist. restrs. and SS energy: -180.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -2011.463298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.463298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.163492 (E_RNA) where: Base-Base interactions energy: -1180.152 where: short stacking energy: -544.227 Base-Backbone interact. energy: -1.277 local terms energy: -646.734493 where: bonds (distance) C4'-P energy: -123.203 bonds (distance) P-C4' energy: -129.278 flat angles C4'-P-C4' energy: -133.243 flat angles P-C4'-P energy: -106.990 tors. eta vs tors. theta energy: -154.020 Dist. restrs. and SS energy: -183.300 (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: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1660.386424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.386424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.077511 (E_RNA) where: Base-Base interactions energy: -914.170 where: short stacking energy: -405.540 Base-Backbone interact. energy: -2.325 local terms energy: -551.582602 where: bonds (distance) C4'-P energy: -121.010 bonds (distance) P-C4' energy: -136.023 flat angles C4'-P-C4' energy: -131.549 flat angles P-C4'-P energy: -67.264 tors. eta vs tors. theta energy: -95.737 Dist. restrs. and SS energy: -192.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1573.111138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.111138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.017212 (E_RNA) where: Base-Base interactions energy: -858.492 where: short stacking energy: -390.285 Base-Backbone interact. energy: 0.343 local terms energy: -529.868138 where: bonds (distance) C4'-P energy: -130.654 bonds (distance) P-C4' energy: -128.372 flat angles C4'-P-C4' energy: -115.906 flat angles P-C4'-P energy: -73.154 tors. eta vs tors. theta energy: -81.783 Dist. restrs. and SS energy: -185.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1467.473483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.473483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.407369 (E_RNA) where: Base-Base interactions energy: -773.592 where: short stacking energy: -342.295 Base-Backbone interact. energy: 5.005 local terms energy: -523.819922 where: bonds (distance) C4'-P energy: -118.770 bonds (distance) P-C4' energy: -138.258 flat angles C4'-P-C4' energy: -125.554 flat angles P-C4'-P energy: -69.270 tors. eta vs tors. theta energy: -71.968 Dist. restrs. and SS energy: -175.066 (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: 334 Temperature: 1.300000 Total energy: -1192.969458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.969458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.694727 (E_RNA) where: Base-Base interactions energy: -600.254 where: short stacking energy: -274.642 Base-Backbone interact. energy: -1.095 local terms energy: -414.346429 where: bonds (distance) C4'-P energy: -102.297 bonds (distance) P-C4' energy: -131.819 flat angles C4'-P-C4' energy: -115.144 flat angles P-C4'-P energy: -60.327 tors. eta vs tors. theta energy: -4.758 Dist. restrs. and SS energy: -177.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1255.243317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.243317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.187986 (E_RNA) where: Base-Base interactions energy: -628.339 where: short stacking energy: -298.165 Base-Backbone interact. energy: 4.859 local terms energy: -450.707528 where: bonds (distance) C4'-P energy: -110.065 bonds (distance) P-C4' energy: -107.408 flat angles C4'-P-C4' energy: -110.009 flat angles P-C4'-P energy: -68.723 tors. eta vs tors. theta energy: -54.502 Dist. restrs. and SS energy: -181.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -2489.005851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.005851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.053380 (E_RNA) where: Base-Base interactions energy: -1521.286 where: short stacking energy: -718.939 Base-Backbone interact. energy: -1.606 local terms energy: -790.161158 where: bonds (distance) C4'-P energy: -134.560 bonds (distance) P-C4' energy: -150.542 flat angles C4'-P-C4' energy: -168.869 flat angles P-C4'-P energy: -108.433 tors. eta vs tors. theta energy: -227.758 Dist. restrs. and SS energy: -175.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -2412.477522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.477522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.320509 (E_RNA) where: Base-Base interactions energy: -1459.511 where: short stacking energy: -672.524 Base-Backbone interact. energy: -1.752 local terms energy: -773.057335 where: bonds (distance) C4'-P energy: -138.070 bonds (distance) P-C4' energy: -141.828 flat angles C4'-P-C4' energy: -164.409 flat angles P-C4'-P energy: -111.167 tors. eta vs tors. theta energy: -217.583 Dist. restrs. and SS energy: -178.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -2304.849255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.849255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.551142 (E_RNA) where: Base-Base interactions energy: -1400.641 where: short stacking energy: -671.565 Base-Backbone interact. energy: -1.916 local terms energy: -726.993853 where: bonds (distance) C4'-P energy: -137.315 bonds (distance) P-C4' energy: -139.762 flat angles C4'-P-C4' energy: -160.239 flat angles P-C4'-P energy: -90.401 tors. eta vs tors. theta energy: -199.276 Dist. restrs. and SS energy: -175.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -2154.374369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.374369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.013222 (E_RNA) where: Base-Base interactions energy: -1262.431 where: short stacking energy: -633.009 Base-Backbone interact. energy: -2.464 local terms energy: -706.118076 where: bonds (distance) C4'-P energy: -102.302 bonds (distance) P-C4' energy: -137.048 flat angles C4'-P-C4' energy: -163.627 flat angles P-C4'-P energy: -115.353 tors. eta vs tors. theta energy: -187.789 Dist. restrs. and SS energy: -183.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1946.093363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.093363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.465500 (E_RNA) where: Base-Base interactions energy: -1168.649 where: short stacking energy: -519.965 Base-Backbone interact. energy: 4.090 local terms energy: -603.906279 where: bonds (distance) C4'-P energy: -126.169 bonds (distance) P-C4' energy: -125.579 flat angles C4'-P-C4' energy: -130.023 flat angles P-C4'-P energy: -72.539 tors. eta vs tors. theta energy: -149.596 Dist. restrs. and SS energy: -177.628 (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: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1748.627524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.627524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.562303 (E_RNA) where: Base-Base interactions energy: -1044.153 where: short stacking energy: -473.031 Base-Backbone interact. energy: -2.634 local terms energy: -520.775519 where: bonds (distance) C4'-P energy: -108.792 bonds (distance) P-C4' energy: -101.394 flat angles C4'-P-C4' energy: -131.649 flat angles P-C4'-P energy: -65.634 tors. eta vs tors. theta energy: -113.307 Dist. restrs. and SS energy: -181.065 (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: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1566.239989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.239989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.445713 (E_RNA) where: Base-Base interactions energy: -867.620 where: short stacking energy: -410.346 Base-Backbone interact. energy: 13.151 local terms energy: -537.976267 where: bonds (distance) C4'-P energy: -110.241 bonds (distance) P-C4' energy: -119.993 flat angles C4'-P-C4' energy: -136.332 flat angles P-C4'-P energy: -94.446 tors. eta vs tors. theta energy: -76.964 Dist. restrs. and SS energy: -173.794 (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: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1482.260548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.260548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.457580 (E_RNA) where: Base-Base interactions energy: -796.935 where: short stacking energy: -382.269 Base-Backbone interact. energy: -2.338 local terms energy: -514.184886 where: bonds (distance) C4'-P energy: -106.849 bonds (distance) P-C4' energy: -140.974 flat angles C4'-P-C4' energy: -104.036 flat angles P-C4'-P energy: -78.039 tors. eta vs tors. theta energy: -84.287 Dist. restrs. and SS energy: -168.803 (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: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1230.738690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.738690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.478287 (E_RNA) where: Base-Base interactions energy: -603.010 where: short stacking energy: -297.027 Base-Backbone interact. energy: 2.466 local terms energy: -460.934218 where: bonds (distance) C4'-P energy: -113.036 bonds (distance) P-C4' energy: -106.114 flat angles C4'-P-C4' energy: -120.744 flat angles P-C4'-P energy: -71.817 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: -169.260 (S_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: 335 Temperature: 1.350000 Total energy: -1199.611452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.611452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.022867 (E_RNA) where: Base-Base interactions energy: -594.380 where: short stacking energy: -261.015 Base-Backbone interact. energy: 0.265 local terms energy: -411.907706 where: bonds (distance) C4'-P energy: -98.339 bonds (distance) P-C4' energy: -126.261 flat angles C4'-P-C4' energy: -111.431 flat angles P-C4'-P energy: -56.304 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: -193.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -2482.858672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.858672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.368459 (E_RNA) where: Base-Base interactions energy: -1535.640 where: short stacking energy: -727.258 Base-Backbone interact. energy: 1.325 local terms energy: -781.053068 where: bonds (distance) C4'-P energy: -129.780 bonds (distance) P-C4' energy: -141.012 flat angles C4'-P-C4' energy: -177.200 flat angles P-C4'-P energy: -106.164 tors. eta vs tors. theta energy: -226.897 Dist. restrs. and SS energy: -167.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -2364.325351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.325351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.052038 (E_RNA) where: Base-Base interactions energy: -1443.388 where: short stacking energy: -685.993 Base-Backbone interact. energy: -2.727 local terms energy: -743.936971 where: bonds (distance) C4'-P energy: -133.033 bonds (distance) P-C4' energy: -139.851 flat angles C4'-P-C4' energy: -158.201 flat angles P-C4'-P energy: -105.384 tors. eta vs tors. theta energy: -207.468 Dist. restrs. and SS energy: -174.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -2278.822955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.822955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.721780 (E_RNA) where: Base-Base interactions energy: -1363.814 where: short stacking energy: -654.249 Base-Backbone interact. energy: 0.578 local terms energy: -742.486224 where: bonds (distance) C4'-P energy: -131.234 bonds (distance) P-C4' energy: -144.626 flat angles C4'-P-C4' energy: -163.504 flat angles P-C4'-P energy: -101.547 tors. eta vs tors. theta energy: -201.576 Dist. restrs. and SS energy: -173.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -2131.453803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.453803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.096168 (E_RNA) where: Base-Base interactions energy: -1232.399 where: short stacking energy: -588.303 Base-Backbone interact. energy: 2.720 local terms energy: -726.416793 where: bonds (distance) C4'-P energy: -134.213 bonds (distance) P-C4' energy: -146.744 flat angles C4'-P-C4' energy: -171.462 flat angles P-C4'-P energy: -106.607 tors. eta vs tors. theta energy: -167.391 Dist. restrs. and SS energy: -175.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1978.772023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.772023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.196707 (E_RNA) where: Base-Base interactions energy: -1150.651 where: short stacking energy: -542.633 Base-Backbone interact. energy: -0.759 local terms energy: -650.787110 where: bonds (distance) C4'-P energy: -126.796 bonds (distance) P-C4' energy: -130.169 flat angles C4'-P-C4' energy: -158.923 flat angles P-C4'-P energy: -94.199 tors. eta vs tors. theta energy: -140.700 Dist. restrs. and SS energy: -176.575 (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: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1663.557855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.557855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.150879 (E_RNA) where: Base-Base interactions energy: -935.790 where: short stacking energy: -472.765 Base-Backbone interact. energy: 0.447 local terms energy: -543.807122 where: bonds (distance) C4'-P energy: -100.349 bonds (distance) P-C4' energy: -143.729 flat angles C4'-P-C4' energy: -105.567 flat angles P-C4'-P energy: -69.131 tors. eta vs tors. theta energy: -125.031 Dist. restrs. and SS energy: -184.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1500.174414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.174414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.999596 (E_RNA) where: Base-Base interactions energy: -774.623 where: short stacking energy: -360.476 Base-Backbone interact. energy: -2.180 local terms energy: -537.196783 where: bonds (distance) C4'-P energy: -129.607 bonds (distance) P-C4' energy: -119.941 flat angles C4'-P-C4' energy: -124.400 flat angles P-C4'-P energy: -89.536 tors. eta vs tors. theta energy: -73.713 Dist. restrs. and SS energy: -186.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1422.054660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.054660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.203850 (E_RNA) where: Base-Base interactions energy: -783.863 where: short stacking energy: -331.132 Base-Backbone interact. energy: 2.240 local terms energy: -460.581714 where: bonds (distance) C4'-P energy: -119.468 bonds (distance) P-C4' energy: -103.810 flat angles C4'-P-C4' energy: -120.102 flat angles P-C4'-P energy: -60.398 tors. eta vs tors. theta energy: -56.805 Dist. restrs. and SS energy: -179.851 (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: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1329.519412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.519412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.773082 (E_RNA) where: Base-Base interactions energy: -690.494 where: short stacking energy: -330.347 Base-Backbone interact. energy: -3.287 local terms energy: -449.991557 where: bonds (distance) C4'-P energy: -107.142 bonds (distance) P-C4' energy: -117.895 flat angles C4'-P-C4' energy: -105.299 flat angles P-C4'-P energy: -72.133 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: -185.746 (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: 336 Temperature: 1.350000 Total energy: -1204.820544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.820544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.080541 (E_RNA) where: Base-Base interactions energy: -609.301 where: short stacking energy: -258.946 Base-Backbone interact. energy: 1.632 local terms energy: -425.412191 where: bonds (distance) C4'-P energy: -94.890 bonds (distance) P-C4' energy: -124.836 flat angles C4'-P-C4' energy: -121.779 flat angles P-C4'-P energy: -66.645 tors. eta vs tors. theta energy: -17.263 Dist. restrs. and SS energy: -171.740 (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: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -2496.909505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.909505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.329901 (E_RNA) where: Base-Base interactions energy: -1538.747 where: short stacking energy: -719.933 Base-Backbone interact. energy: -2.069 local terms energy: -780.513253 where: bonds (distance) C4'-P energy: -138.926 bonds (distance) P-C4' energy: -144.130 flat angles C4'-P-C4' energy: -162.404 flat angles P-C4'-P energy: -105.416 tors. eta vs tors. theta energy: -229.638 Dist. restrs. and SS energy: -175.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -2377.183679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.183679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.861609 (E_RNA) where: Base-Base interactions energy: -1432.973 where: short stacking energy: -674.574 Base-Backbone interact. energy: -1.400 local terms energy: -768.488922 where: bonds (distance) C4'-P energy: -147.243 bonds (distance) P-C4' energy: -150.316 flat angles C4'-P-C4' energy: -151.117 flat angles P-C4'-P energy: -114.434 tors. eta vs tors. theta energy: -205.379 Dist. restrs. and SS energy: -174.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -2268.670793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.670793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.791750 (E_RNA) where: Base-Base interactions energy: -1371.338 where: short stacking energy: -638.487 Base-Backbone interact. energy: -1.015 local terms energy: -724.438391 where: bonds (distance) C4'-P energy: -140.409 bonds (distance) P-C4' energy: -142.638 flat angles C4'-P-C4' energy: -139.481 flat angles P-C4'-P energy: -108.278 tors. eta vs tors. theta energy: -193.632 Dist. restrs. and SS energy: -171.879 (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: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -2131.935311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.935311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.222155 (E_RNA) where: Base-Base interactions energy: -1271.821 where: short stacking energy: -612.100 Base-Backbone interact. energy: -1.783 local terms energy: -686.618375 where: bonds (distance) C4'-P energy: -127.294 bonds (distance) P-C4' energy: -129.462 flat angles C4'-P-C4' energy: -155.715 flat angles P-C4'-P energy: -94.587 tors. eta vs tors. theta energy: -179.561 Dist. restrs. and SS energy: -171.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1956.177048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.177048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.717275 (E_RNA) where: Base-Base interactions energy: -1122.553 where: short stacking energy: -538.128 Base-Backbone interact. energy: -3.833 local terms energy: -642.331264 where: bonds (distance) C4'-P energy: -120.543 bonds (distance) P-C4' energy: -131.105 flat angles C4'-P-C4' energy: -147.002 flat angles P-C4'-P energy: -93.262 tors. eta vs tors. theta energy: -150.419 Dist. restrs. and SS energy: -187.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1694.923994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.923994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.118307 (E_RNA) where: Base-Base interactions energy: -953.866 where: short stacking energy: -448.255 Base-Backbone interact. energy: 2.910 local terms energy: -565.161907 where: bonds (distance) C4'-P energy: -110.028 bonds (distance) P-C4' energy: -125.485 flat angles C4'-P-C4' energy: -135.780 flat angles P-C4'-P energy: -83.266 tors. eta vs tors. theta energy: -110.603 Dist. restrs. and SS energy: -178.806 (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: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1569.589735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.589735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.317602 (E_RNA) where: Base-Base interactions energy: -821.130 where: short stacking energy: -389.561 Base-Backbone interact. energy: -0.790 local terms energy: -559.397042 where: bonds (distance) C4'-P energy: -124.689 bonds (distance) P-C4' energy: -137.146 flat angles C4'-P-C4' energy: -135.286 flat angles P-C4'-P energy: -89.802 tors. eta vs tors. theta energy: -72.474 Dist. restrs. and SS energy: -188.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1344.875177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.875177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.049495 (E_RNA) where: Base-Base interactions energy: -710.267 where: short stacking energy: -315.181 Base-Backbone interact. energy: -0.436 local terms energy: -469.347104 where: bonds (distance) C4'-P energy: -121.471 bonds (distance) P-C4' energy: -125.854 flat angles C4'-P-C4' energy: -126.710 flat angles P-C4'-P energy: -58.593 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: -164.826 (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: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1258.194997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.194997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.495456 (E_RNA) where: Base-Base interactions energy: -635.110 where: short stacking energy: -279.893 Base-Backbone interact. energy: -2.430 local terms energy: -447.955775 where: bonds (distance) C4'-P energy: -128.979 bonds (distance) P-C4' energy: -104.503 flat angles C4'-P-C4' energy: -116.595 flat angles P-C4'-P energy: -72.472 tors. eta vs tors. theta energy: -25.406 Dist. restrs. and SS energy: -172.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1201.924721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.924721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.222819 (E_RNA) where: Base-Base interactions energy: -593.541 where: short stacking energy: -284.800 Base-Backbone interact. energy: -0.387 local terms energy: -424.294291 where: bonds (distance) C4'-P energy: -95.657 bonds (distance) P-C4' energy: -115.500 flat angles C4'-P-C4' energy: -93.780 flat angles P-C4'-P energy: -66.142 tors. eta vs tors. theta energy: -53.214 Dist. restrs. and SS energy: -183.702 (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: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -2480.044353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.044353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.674752 (E_RNA) where: Base-Base interactions energy: -1501.030 where: short stacking energy: -723.692 Base-Backbone interact. energy: -2.112 local terms energy: -801.533046 where: bonds (distance) C4'-P energy: -145.629 bonds (distance) P-C4' energy: -149.097 flat angles C4'-P-C4' energy: -168.650 flat angles P-C4'-P energy: -117.836 tors. eta vs tors. theta energy: -220.320 Dist. restrs. and SS energy: -175.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -2396.304620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.304620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.219786 (E_RNA) where: Base-Base interactions energy: -1451.414 where: short stacking energy: -692.695 Base-Backbone interact. energy: -1.486 local terms energy: -766.320530 where: bonds (distance) C4'-P energy: -119.469 bonds (distance) P-C4' energy: -142.268 flat angles C4'-P-C4' energy: -176.112 flat angles P-C4'-P energy: -115.728 tors. eta vs tors. theta energy: -212.744 Dist. restrs. and SS energy: -177.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -2256.743055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.743055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.475897 (E_RNA) where: Base-Base interactions energy: -1380.693 where: short stacking energy: -634.862 Base-Backbone interact. energy: -4.181 local terms energy: -703.601941 where: bonds (distance) C4'-P energy: -112.799 bonds (distance) P-C4' energy: -152.987 flat angles C4'-P-C4' energy: -149.835 flat angles P-C4'-P energy: -106.907 tors. eta vs tors. theta energy: -181.073 Dist. restrs. and SS energy: -168.267 (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: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -2131.817880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.817880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.455412 (E_RNA) where: Base-Base interactions energy: -1248.168 where: short stacking energy: -584.062 Base-Backbone interact. energy: 0.503 local terms energy: -712.790315 where: bonds (distance) C4'-P energy: -127.343 bonds (distance) P-C4' energy: -137.890 flat angles C4'-P-C4' energy: -152.160 flat angles P-C4'-P energy: -104.980 tors. eta vs tors. theta energy: -190.417 Dist. restrs. and SS energy: -171.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1941.297760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.297760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.541658 (E_RNA) where: Base-Base interactions energy: -1148.609 where: short stacking energy: -522.265 Base-Backbone interact. energy: 1.808 local terms energy: -615.740482 where: bonds (distance) C4'-P energy: -126.041 bonds (distance) P-C4' energy: -125.024 flat angles C4'-P-C4' energy: -146.839 flat angles P-C4'-P energy: -86.725 tors. eta vs tors. theta energy: -131.111 Dist. restrs. and SS energy: -178.756 (S_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: 338 Temperature: 1.150000 Total energy: -1668.885735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.885735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.948515 (E_RNA) where: Base-Base interactions energy: -916.710 where: short stacking energy: -425.317 Base-Backbone interact. energy: 2.918 local terms energy: -568.156833 where: bonds (distance) C4'-P energy: -109.092 bonds (distance) P-C4' energy: -121.691 flat angles C4'-P-C4' energy: -140.071 flat angles P-C4'-P energy: -94.873 tors. eta vs tors. theta energy: -102.430 Dist. restrs. and SS energy: -186.937 (S_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: 338 Temperature: 1.200000 Total energy: -1542.401945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.401945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.858351 (E_RNA) where: Base-Base interactions energy: -803.840 where: short stacking energy: -389.261 Base-Backbone interact. energy: -4.326 local terms energy: -557.692132 where: bonds (distance) C4'-P energy: -137.556 bonds (distance) P-C4' energy: -136.457 flat angles C4'-P-C4' energy: -127.748 flat angles P-C4'-P energy: -73.065 tors. eta vs tors. theta energy: -82.865 Dist. restrs. and SS energy: -176.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1410.873589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.873589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.818767 (E_RNA) where: Base-Base interactions energy: -748.726 where: short stacking energy: -354.993 Base-Backbone interact. energy: 2.363 local terms energy: -493.456255 where: bonds (distance) C4'-P energy: -114.095 bonds (distance) P-C4' energy: -134.569 flat angles C4'-P-C4' energy: -122.359 flat angles P-C4'-P energy: -66.363 tors. eta vs tors. theta energy: -56.070 Dist. restrs. and SS energy: -171.055 (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: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1256.701952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.701952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.461939 (E_RNA) where: Base-Base interactions energy: -637.645 where: short stacking energy: -292.419 Base-Backbone interact. energy: 1.743 local terms energy: -441.560092 where: bonds (distance) C4'-P energy: -116.888 bonds (distance) P-C4' energy: -120.681 flat angles C4'-P-C4' energy: -117.665 flat angles P-C4'-P energy: -69.179 tors. eta vs tors. theta energy: -17.147 Dist. restrs. and SS energy: -179.240 (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: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1224.989644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.989644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.648244 (E_RNA) where: Base-Base interactions energy: -607.809 where: short stacking energy: -267.892 Base-Backbone interact. energy: 6.184 local terms energy: -433.023431 where: bonds (distance) C4'-P energy: -122.289 bonds (distance) P-C4' energy: -130.928 flat angles C4'-P-C4' energy: -99.119 flat angles P-C4'-P energy: -66.306 tors. eta vs tors. theta energy: -14.383 Dist. restrs. and SS energy: -190.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -2504.745531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.745531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.802298 (E_RNA) where: Base-Base interactions energy: -1551.656 where: short stacking energy: -758.196 Base-Backbone interact. energy: 2.791 local terms energy: -784.937591 where: bonds (distance) C4'-P energy: -126.255 bonds (distance) P-C4' energy: -145.817 flat angles C4'-P-C4' energy: -174.049 flat angles P-C4'-P energy: -109.501 tors. eta vs tors. theta energy: -229.316 Dist. restrs. and SS energy: -170.943 (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: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -2459.381644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.381644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.065914 (E_RNA) where: Base-Base interactions energy: -1497.571 where: short stacking energy: -718.044 Base-Backbone interact. energy: -1.968 local terms energy: -786.526363 where: bonds (distance) C4'-P energy: -148.945 bonds (distance) P-C4' energy: -141.423 flat angles C4'-P-C4' energy: -161.904 flat angles P-C4'-P energy: -104.297 tors. eta vs tors. theta energy: -229.958 Dist. restrs. and SS energy: -173.316 (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: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -2237.587374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.587374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.431157 (E_RNA) where: Base-Base interactions energy: -1331.646 where: short stacking energy: -622.842 Base-Backbone interact. energy: -2.174 local terms energy: -733.610931 where: bonds (distance) C4'-P energy: -135.591 bonds (distance) P-C4' energy: -150.632 flat angles C4'-P-C4' energy: -148.518 flat angles P-C4'-P energy: -112.000 tors. eta vs tors. theta energy: -186.870 Dist. restrs. and SS energy: -170.156 (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: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -2077.524814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.524814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.970375 (E_RNA) where: Base-Base interactions energy: -1222.203 where: short stacking energy: -586.606 Base-Backbone interact. energy: -1.087 local terms energy: -680.680191 where: bonds (distance) C4'-P energy: -114.681 bonds (distance) P-C4' energy: -141.049 flat angles C4'-P-C4' energy: -151.827 flat angles P-C4'-P energy: -102.201 tors. eta vs tors. theta energy: -170.922 Dist. restrs. and SS energy: -173.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1972.493623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.493623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.567291 (E_RNA) where: Base-Base interactions energy: -1143.560 where: short stacking energy: -536.930 Base-Backbone interact. energy: 5.202 local terms energy: -655.209890 where: bonds (distance) C4'-P energy: -136.810 bonds (distance) P-C4' energy: -142.432 flat angles C4'-P-C4' energy: -143.305 flat angles P-C4'-P energy: -85.421 tors. eta vs tors. theta energy: -147.243 Dist. restrs. and SS energy: -178.926 (S_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: 339 Temperature: 1.150000 Total energy: -1651.347482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.347482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.217593 (E_RNA) where: Base-Base interactions energy: -880.396 where: short stacking energy: -429.190 Base-Backbone interact. energy: 2.572 local terms energy: -585.393986 where: bonds (distance) C4'-P energy: -121.725 bonds (distance) P-C4' energy: -139.227 flat angles C4'-P-C4' energy: -141.663 flat angles P-C4'-P energy: -86.277 tors. eta vs tors. theta energy: -96.502 Dist. restrs. and SS energy: -188.130 (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: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1512.846285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.846285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.016579 (E_RNA) where: Base-Base interactions energy: -811.847 where: short stacking energy: -390.544 Base-Backbone interact. energy: -0.984 local terms energy: -531.185739 where: bonds (distance) C4'-P energy: -123.392 bonds (distance) P-C4' energy: -133.013 flat angles C4'-P-C4' energy: -111.851 flat angles P-C4'-P energy: -89.406 tors. eta vs tors. theta energy: -73.524 Dist. restrs. and SS energy: -168.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1404.326882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.326882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.497566 (E_RNA) where: Base-Base interactions energy: -695.622 where: short stacking energy: -338.768 Base-Backbone interact. energy: -1.935 local terms energy: -519.939916 where: bonds (distance) C4'-P energy: -130.487 bonds (distance) P-C4' energy: -127.234 flat angles C4'-P-C4' energy: -109.699 flat angles P-C4'-P energy: -95.539 tors. eta vs tors. theta energy: -56.981 Dist. restrs. and SS energy: -186.829 (S_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: -1223.106387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.106387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.731152 (E_RNA) where: Base-Base interactions energy: -619.403 where: short stacking energy: -277.026 Base-Backbone interact. energy: -3.178 local terms energy: -421.150101 where: bonds (distance) C4'-P energy: -127.523 bonds (distance) P-C4' energy: -107.127 flat angles C4'-P-C4' energy: -83.076 flat angles P-C4'-P energy: -64.045 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: -179.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1237.274880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.274880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.125323 (E_RNA) where: Base-Base interactions energy: -619.532 where: short stacking energy: -269.103 Base-Backbone interact. energy: -1.849 local terms energy: -439.743970 where: bonds (distance) C4'-P energy: -110.946 bonds (distance) P-C4' energy: -126.763 flat angles C4'-P-C4' energy: -118.137 flat angles P-C4'-P energy: -61.461 tors. eta vs tors. theta energy: -22.437 Dist. restrs. and SS energy: -176.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -2495.940154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.940154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.285089 (E_RNA) where: Base-Base interactions energy: -1529.244 where: short stacking energy: -738.760 Base-Backbone interact. energy: -2.856 local terms energy: -789.185142 where: bonds (distance) C4'-P energy: -147.971 bonds (distance) P-C4' energy: -151.089 flat angles C4'-P-C4' energy: -168.945 flat angles P-C4'-P energy: -95.969 tors. eta vs tors. theta energy: -225.212 Dist. restrs. and SS energy: -174.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -2411.705322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.705322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.923174 (E_RNA) where: Base-Base interactions energy: -1458.586 where: short stacking energy: -711.500 Base-Backbone interact. energy: -0.990 local terms energy: -781.347558 where: bonds (distance) C4'-P energy: -149.215 bonds (distance) P-C4' energy: -137.573 flat angles C4'-P-C4' energy: -166.099 flat angles P-C4'-P energy: -105.882 tors. eta vs tors. theta energy: -222.578 Dist. restrs. and SS energy: -170.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -2266.600425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.600425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.168800 (E_RNA) where: Base-Base interactions energy: -1361.999 where: short stacking energy: -634.953 Base-Backbone interact. energy: -3.525 local terms energy: -734.644877 where: bonds (distance) C4'-P energy: -131.561 bonds (distance) P-C4' energy: -153.723 flat angles C4'-P-C4' energy: -145.703 flat angles P-C4'-P energy: -111.077 tors. eta vs tors. theta energy: -192.581 Dist. restrs. and SS energy: -166.432 (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: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -2088.154241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.154241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.269257 (E_RNA) where: Base-Base interactions energy: -1203.048 where: short stacking energy: -585.275 Base-Backbone interact. energy: -3.392 local terms energy: -712.829885 where: bonds (distance) C4'-P energy: -135.778 bonds (distance) P-C4' energy: -149.167 flat angles C4'-P-C4' energy: -162.944 flat angles P-C4'-P energy: -96.831 tors. eta vs tors. theta energy: -168.110 Dist. restrs. and SS energy: -168.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1974.940573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.940573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.825555 (E_RNA) where: Base-Base interactions energy: -1159.011 where: short stacking energy: -530.741 Base-Backbone interact. energy: -4.541 local terms energy: -628.273279 where: bonds (distance) C4'-P energy: -103.778 bonds (distance) P-C4' energy: -133.166 flat angles C4'-P-C4' energy: -160.876 flat angles P-C4'-P energy: -90.390 tors. eta vs tors. theta energy: -140.063 Dist. restrs. and SS energy: -183.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1696.649978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.649978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.829418 (E_RNA) where: Base-Base interactions energy: -934.101 where: short stacking energy: -436.213 Base-Backbone interact. energy: -1.701 local terms energy: -575.027861 where: bonds (distance) C4'-P energy: -119.230 bonds (distance) P-C4' energy: -133.791 flat angles C4'-P-C4' energy: -126.365 flat angles P-C4'-P energy: -90.029 tors. eta vs tors. theta energy: -105.612 Dist. restrs. and SS energy: -185.821 (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: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1514.185605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.185605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.907234 (E_RNA) where: Base-Base interactions energy: -781.852 where: short stacking energy: -347.293 Base-Backbone interact. energy: -3.280 local terms energy: -550.775829 where: bonds (distance) C4'-P energy: -138.188 bonds (distance) P-C4' energy: -125.691 flat angles C4'-P-C4' energy: -127.687 flat angles P-C4'-P energy: -83.244 tors. eta vs tors. theta energy: -75.966 Dist. restrs. and SS energy: -178.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1436.624364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.624364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.639978 (E_RNA) where: Base-Base interactions energy: -758.820 where: short stacking energy: -362.189 Base-Backbone interact. energy: 1.813 local terms energy: -498.632738 where: bonds (distance) C4'-P energy: -117.187 bonds (distance) P-C4' energy: -114.072 flat angles C4'-P-C4' energy: -122.568 flat angles P-C4'-P energy: -72.160 tors. eta vs tors. theta energy: -72.645 Dist. restrs. and SS energy: -180.984 (S_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: 340 Temperature: 1.300000 Total energy: -1227.691029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.691029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.172425 (E_RNA) where: Base-Base interactions energy: -625.474 where: short stacking energy: -288.528 Base-Backbone interact. energy: 7.229 local terms energy: -441.927286 where: bonds (distance) C4'-P energy: -120.142 bonds (distance) P-C4' energy: -115.917 flat angles C4'-P-C4' energy: -106.765 flat angles P-C4'-P energy: -84.546 tors. eta vs tors. theta energy: -14.557 Dist. restrs. and SS energy: -167.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1227.810028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.810028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.876203 (E_RNA) where: Base-Base interactions energy: -621.527 where: short stacking energy: -286.983 Base-Backbone interact. energy: -1.540 local terms energy: -422.808986 where: bonds (distance) C4'-P energy: -106.854 bonds (distance) P-C4' energy: -115.732 flat angles C4'-P-C4' energy: -116.135 flat angles P-C4'-P energy: -48.794 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: -181.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -2475.066094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.066094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.055175 (E_RNA) where: Base-Base interactions energy: -1515.359 where: short stacking energy: -721.576 Base-Backbone interact. energy: -2.552 local terms energy: -783.144033 where: bonds (distance) C4'-P energy: -134.442 bonds (distance) P-C4' energy: -144.159 flat angles C4'-P-C4' energy: -164.801 flat angles P-C4'-P energy: -112.765 tors. eta vs tors. theta energy: -226.976 Dist. restrs. and SS energy: -174.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -2415.400816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.400816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.322191 (E_RNA) where: Base-Base interactions energy: -1463.670 where: short stacking energy: -692.121 Base-Backbone interact. energy: -3.077 local terms energy: -779.574582 where: bonds (distance) C4'-P energy: -141.077 bonds (distance) P-C4' energy: -157.655 flat angles C4'-P-C4' energy: -161.582 flat angles P-C4'-P energy: -99.067 tors. eta vs tors. theta energy: -220.194 Dist. restrs. and SS energy: -169.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -2288.396466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.396466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.112018 (E_RNA) where: Base-Base interactions energy: -1378.545 where: short stacking energy: -661.223 Base-Backbone interact. energy: -3.985 local terms energy: -738.581805 where: bonds (distance) C4'-P energy: -135.204 bonds (distance) P-C4' energy: -134.894 flat angles C4'-P-C4' energy: -170.361 flat angles P-C4'-P energy: -97.278 tors. eta vs tors. theta energy: -200.845 Dist. restrs. and SS energy: -167.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -2113.451519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.451519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.502059 (E_RNA) where: Base-Base interactions energy: -1245.747 where: short stacking energy: -598.398 Base-Backbone interact. energy: -1.692 local terms energy: -687.062412 where: bonds (distance) C4'-P energy: -114.963 bonds (distance) P-C4' energy: -121.163 flat angles C4'-P-C4' energy: -163.029 flat angles P-C4'-P energy: -102.949 tors. eta vs tors. theta energy: -184.958 Dist. restrs. and SS energy: -178.949 (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: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1947.218383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.218383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.472352 (E_RNA) where: Base-Base interactions energy: -1132.291 where: short stacking energy: -509.837 Base-Backbone interact. energy: 0.137 local terms energy: -644.318492 where: bonds (distance) C4'-P energy: -127.239 bonds (distance) P-C4' energy: -142.042 flat angles C4'-P-C4' energy: -142.648 flat angles P-C4'-P energy: -98.091 tors. eta vs tors. theta energy: -134.298 Dist. restrs. and SS energy: -170.746 (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: 341 Temperature: 1.150000 Total energy: -1584.845451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.845451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.506451 (E_RNA) where: Base-Base interactions energy: -870.821 where: short stacking energy: -386.035 Base-Backbone interact. energy: -2.150 local terms energy: -530.535349 where: bonds (distance) C4'-P energy: -108.977 bonds (distance) P-C4' energy: -135.335 flat angles C4'-P-C4' energy: -129.021 flat angles P-C4'-P energy: -85.113 tors. eta vs tors. theta energy: -72.090 Dist. restrs. and SS energy: -181.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1584.214947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.214947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.596657 (E_RNA) where: Base-Base interactions energy: -889.498 where: short stacking energy: -411.784 Base-Backbone interact. energy: 5.124 local terms energy: -508.222519 where: bonds (distance) C4'-P energy: -101.770 bonds (distance) P-C4' energy: -120.673 flat angles C4'-P-C4' energy: -116.693 flat angles P-C4'-P energy: -89.483 tors. eta vs tors. theta energy: -79.604 Dist. restrs. and SS energy: -191.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1430.387297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.387297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.846925 (E_RNA) where: Base-Base interactions energy: -774.654 where: short stacking energy: -359.681 Base-Backbone interact. energy: -0.016 local terms energy: -484.177000 where: bonds (distance) C4'-P energy: -122.198 bonds (distance) P-C4' energy: -108.233 flat angles C4'-P-C4' energy: -122.999 flat angles P-C4'-P energy: -62.564 tors. eta vs tors. theta energy: -68.183 Dist. restrs. and SS energy: -171.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1270.107600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.107600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.122372 (E_RNA) where: Base-Base interactions energy: -601.072 where: short stacking energy: -290.202 Base-Backbone interact. energy: -2.222 local terms energy: -482.828351 where: bonds (distance) C4'-P energy: -120.813 bonds (distance) P-C4' energy: -127.841 flat angles C4'-P-C4' energy: -111.057 flat angles P-C4'-P energy: -86.496 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: -183.985 (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: 341 Temperature: 1.350000 Total energy: -1191.005884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.005884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.433248 (E_RNA) where: Base-Base interactions energy: -604.958 where: short stacking energy: -268.093 Base-Backbone interact. energy: -0.628 local terms energy: -400.847396 where: bonds (distance) C4'-P energy: -112.960 bonds (distance) P-C4' energy: -117.681 flat angles C4'-P-C4' energy: -102.873 flat angles P-C4'-P energy: -54.610 tors. eta vs tors. theta energy: -12.724 Dist. restrs. and SS energy: -184.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -2496.425108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.425108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.477338 (E_RNA) where: Base-Base interactions energy: -1499.833 where: short stacking energy: -727.316 Base-Backbone interact. energy: -4.824 local terms energy: -813.820583 where: bonds (distance) C4'-P energy: -146.149 bonds (distance) P-C4' energy: -149.330 flat angles C4'-P-C4' energy: -170.346 flat angles P-C4'-P energy: -115.807 tors. eta vs tors. theta energy: -232.189 Dist. restrs. and SS energy: -177.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -2395.289692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.289692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.886315 (E_RNA) where: Base-Base interactions energy: -1454.265 where: short stacking energy: -717.712 Base-Backbone interact. energy: -3.222 local terms energy: -762.399081 where: bonds (distance) C4'-P energy: -122.128 bonds (distance) P-C4' energy: -147.937 flat angles C4'-P-C4' energy: -162.651 flat angles P-C4'-P energy: -109.734 tors. eta vs tors. theta energy: -219.950 Dist. restrs. and SS energy: -175.403 (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: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -2269.901159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.901159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.119402 (E_RNA) where: Base-Base interactions energy: -1372.209 where: short stacking energy: -646.003 Base-Backbone interact. energy: -0.310 local terms energy: -727.601218 where: bonds (distance) C4'-P energy: -144.477 bonds (distance) P-C4' energy: -136.929 flat angles C4'-P-C4' energy: -154.139 flat angles P-C4'-P energy: -101.713 tors. eta vs tors. theta energy: -190.343 Dist. restrs. and SS energy: -169.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -2136.692463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.692463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.440099 (E_RNA) where: Base-Base interactions energy: -1254.100 where: short stacking energy: -619.014 Base-Backbone interact. energy: -2.209 local terms energy: -704.130863 where: bonds (distance) C4'-P energy: -134.942 bonds (distance) P-C4' energy: -140.392 flat angles C4'-P-C4' energy: -144.287 flat angles P-C4'-P energy: -99.434 tors. eta vs tors. theta energy: -185.077 Dist. restrs. and SS energy: -176.252 (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: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1939.560110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.560110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.733382 (E_RNA) where: Base-Base interactions energy: -1131.308 where: short stacking energy: -520.075 Base-Backbone interact. energy: 1.296 local terms energy: -622.721058 where: bonds (distance) C4'-P energy: -131.132 bonds (distance) P-C4' energy: -123.022 flat angles C4'-P-C4' energy: -138.865 flat angles P-C4'-P energy: -83.345 tors. eta vs tors. theta energy: -146.356 Dist. restrs. and SS energy: -186.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1660.723526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.723526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.829518 (E_RNA) where: Base-Base interactions energy: -874.650 where: short stacking energy: -443.765 Base-Backbone interact. energy: -3.124 local terms energy: -602.055572 where: bonds (distance) C4'-P energy: -128.904 bonds (distance) P-C4' energy: -130.511 flat angles C4'-P-C4' energy: -145.833 flat angles P-C4'-P energy: -94.906 tors. eta vs tors. theta energy: -101.901 Dist. restrs. and SS energy: -180.894 (S_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: 342 Temperature: 1.200000 Total energy: -1645.097401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.097401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.135723 (E_RNA) where: Base-Base interactions energy: -928.849 where: short stacking energy: -432.274 Base-Backbone interact. energy: -3.415 local terms energy: -528.872136 where: bonds (distance) C4'-P energy: -120.887 bonds (distance) P-C4' energy: -116.164 flat angles C4'-P-C4' energy: -121.827 flat angles P-C4'-P energy: -77.509 tors. eta vs tors. theta energy: -92.485 Dist. restrs. and SS energy: -183.962 (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: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1435.916134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.916134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.503360 (E_RNA) where: Base-Base interactions energy: -768.736 where: short stacking energy: -355.488 Base-Backbone interact. energy: -1.817 local terms energy: -475.950916 where: bonds (distance) C4'-P energy: -115.507 bonds (distance) P-C4' energy: -116.868 flat angles C4'-P-C4' energy: -107.444 flat angles P-C4'-P energy: -78.583 tors. eta vs tors. theta energy: -57.548 Dist. restrs. and SS energy: -189.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1287.060190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.060190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.104288 (E_RNA) where: Base-Base interactions energy: -642.937 where: short stacking energy: -296.469 Base-Backbone interact. energy: 5.650 local terms energy: -475.817293 where: bonds (distance) C4'-P energy: -100.950 bonds (distance) P-C4' energy: -147.144 flat angles C4'-P-C4' energy: -97.312 flat angles P-C4'-P energy: -84.724 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: -173.956 (S_DIST_RNA) chem. 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: -1200.296788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.296788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.592787 (E_RNA) where: Base-Base interactions energy: -625.098 where: short stacking energy: -271.797 Base-Backbone interact. energy: -2.396 local terms energy: -391.099333 where: bonds (distance) C4'-P energy: -100.800 bonds (distance) P-C4' energy: -123.481 flat angles C4'-P-C4' energy: -88.811 flat angles P-C4'-P energy: -65.378 tors. eta vs tors. theta energy: -12.629 Dist. restrs. and SS energy: -181.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -2513.338878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.338878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.706829 (E_RNA) where: Base-Base interactions energy: -1521.636 where: short stacking energy: -758.677 Base-Backbone interact. energy: -1.158 local terms energy: -812.912874 where: bonds (distance) C4'-P energy: -150.208 bonds (distance) P-C4' energy: -136.057 flat angles C4'-P-C4' energy: -168.093 flat angles P-C4'-P energy: -120.495 tors. eta vs tors. theta energy: -238.060 Dist. restrs. and SS energy: -177.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -2426.702515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.702515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.556946 (E_RNA) where: Base-Base interactions energy: -1464.685 where: short stacking energy: -713.760 Base-Backbone interact. energy: 0.143 local terms energy: -784.015687 where: bonds (distance) C4'-P energy: -127.620 bonds (distance) P-C4' energy: -156.491 flat angles C4'-P-C4' energy: -175.914 flat angles P-C4'-P energy: -101.879 tors. eta vs tors. theta energy: -222.112 Dist. restrs. and SS energy: -178.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -2247.977739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.977739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.520643 (E_RNA) where: Base-Base interactions energy: -1357.094 where: short stacking energy: -636.442 Base-Backbone interact. energy: 0.273 local terms energy: -719.699904 where: bonds (distance) C4'-P energy: -134.785 bonds (distance) P-C4' energy: -132.891 flat angles C4'-P-C4' energy: -153.063 flat angles P-C4'-P energy: -102.448 tors. eta vs tors. theta energy: -196.512 Dist. restrs. and SS energy: -171.457 (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: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -2130.143834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.143834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.029885 (E_RNA) where: Base-Base interactions energy: -1279.385 where: short stacking energy: -616.684 Base-Backbone interact. energy: -3.077 local terms energy: -674.568423 where: bonds (distance) C4'-P energy: -138.611 bonds (distance) P-C4' energy: -128.924 flat angles C4'-P-C4' energy: -154.084 flat angles P-C4'-P energy: -81.942 tors. eta vs tors. theta energy: -171.008 Dist. restrs. and SS energy: -173.114 (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: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1983.331622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.331622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.090114 (E_RNA) where: Base-Base interactions energy: -1189.166 where: short stacking energy: -549.450 Base-Backbone interact. energy: -2.081 local terms energy: -617.842939 where: bonds (distance) C4'-P energy: -123.890 bonds (distance) P-C4' energy: -128.104 flat angles C4'-P-C4' energy: -136.409 flat angles P-C4'-P energy: -81.417 tors. eta vs tors. theta energy: -148.022 Dist. restrs. and SS energy: -174.242 (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: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1694.781609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.781609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.953020 (E_RNA) where: Base-Base interactions energy: -945.242 where: short stacking energy: -419.382 Base-Backbone interact. energy: -1.295 local terms energy: -565.415972 where: bonds (distance) C4'-P energy: -130.162 bonds (distance) P-C4' energy: -115.095 flat angles C4'-P-C4' energy: -133.306 flat angles P-C4'-P energy: -87.452 tors. eta vs tors. theta energy: -99.402 Dist. restrs. and SS energy: -182.829 (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: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1567.132449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.132449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.713921 (E_RNA) where: Base-Base interactions energy: -862.451 where: short stacking energy: -397.086 Base-Backbone interact. energy: -0.123 local terms energy: -520.139768 where: bonds (distance) C4'-P energy: -106.051 bonds (distance) P-C4' energy: -117.455 flat angles C4'-P-C4' energy: -132.767 flat angles P-C4'-P energy: -76.146 tors. eta vs tors. theta energy: -87.721 Dist. restrs. and SS energy: -184.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1427.366706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.366706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.765613 (E_RNA) where: Base-Base interactions energy: -747.894 where: short stacking energy: -366.543 Base-Backbone interact. energy: -0.618 local terms energy: -494.253599 where: bonds (distance) C4'-P energy: -109.743 bonds (distance) P-C4' energy: -124.247 flat angles C4'-P-C4' energy: -139.352 flat angles P-C4'-P energy: -66.150 tors. eta vs tors. theta energy: -54.762 Dist. restrs. and SS energy: -184.601 (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: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1299.540287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.540287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.060641 (E_RNA) where: Base-Base interactions energy: -679.922 where: short stacking energy: -338.074 Base-Backbone interact. energy: 5.388 local terms energy: -448.526207 where: bonds (distance) C4'-P energy: -122.531 bonds (distance) P-C4' energy: -115.545 flat angles C4'-P-C4' energy: -108.739 flat angles P-C4'-P energy: -44.163 tors. eta vs tors. theta energy: -57.548 Dist. restrs. and SS energy: -176.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1184.397991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.397991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.635758 (E_RNA) where: Base-Base interactions energy: -599.585 where: short stacking energy: -291.579 Base-Backbone interact. energy: -0.313 local terms energy: -408.737388 where: bonds (distance) C4'-P energy: -107.043 bonds (distance) P-C4' energy: -115.101 flat angles C4'-P-C4' energy: -100.734 flat angles P-C4'-P energy: -43.352 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: -175.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -2467.942301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.942301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.369304 (E_RNA) where: Base-Base interactions energy: -1482.220 where: short stacking energy: -707.364 Base-Backbone interact. energy: -2.748 local terms energy: -807.400944 where: bonds (distance) C4'-P energy: -150.176 bonds (distance) P-C4' energy: -150.036 flat angles C4'-P-C4' energy: -174.902 flat angles P-C4'-P energy: -107.160 tors. eta vs tors. theta energy: -225.128 Dist. restrs. and SS energy: -175.573 (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: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -2422.667640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.667640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.038942 (E_RNA) where: Base-Base interactions energy: -1457.409 where: short stacking energy: -682.130 Base-Backbone interact. energy: -2.491 local terms energy: -789.139195 where: bonds (distance) C4'-P energy: -146.693 bonds (distance) P-C4' energy: -155.244 flat angles C4'-P-C4' energy: -159.298 flat angles P-C4'-P energy: -112.949 tors. eta vs tors. theta energy: -214.955 Dist. restrs. and SS energy: -173.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -2266.171131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.171131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.235477 (E_RNA) where: Base-Base interactions energy: -1381.053 where: short stacking energy: -658.004 Base-Backbone interact. energy: -1.705 local terms energy: -720.477937 where: bonds (distance) C4'-P energy: -125.746 bonds (distance) P-C4' energy: -136.600 flat angles C4'-P-C4' energy: -163.765 flat angles P-C4'-P energy: -92.721 tors. eta vs tors. theta energy: -201.646 Dist. restrs. and SS energy: -162.936 (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: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -2092.024673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.024673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.666821 (E_RNA) where: Base-Base interactions energy: -1235.659 where: short stacking energy: -566.849 Base-Backbone interact. energy: 0.190 local terms energy: -684.197330 where: bonds (distance) C4'-P energy: -140.708 bonds (distance) P-C4' energy: -128.096 flat angles C4'-P-C4' energy: -148.502 flat angles P-C4'-P energy: -103.951 tors. eta vs tors. theta energy: -162.940 Dist. restrs. and SS energy: -172.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -2010.818961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.818961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.204551 (E_RNA) where: Base-Base interactions energy: -1193.617 where: short stacking energy: -567.291 Base-Backbone interact. energy: -2.118 local terms energy: -635.469478 where: bonds (distance) C4'-P energy: -127.633 bonds (distance) P-C4' energy: -145.657 flat angles C4'-P-C4' energy: -142.908 flat angles P-C4'-P energy: -77.191 tors. eta vs tors. theta energy: -142.080 Dist. restrs. and SS energy: -179.614 (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: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1695.638198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.638198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.359585 (E_RNA) where: Base-Base interactions energy: -919.483 where: short stacking energy: -471.453 Base-Backbone interact. energy: 2.957 local terms energy: -597.833186 where: bonds (distance) C4'-P energy: -125.938 bonds (distance) P-C4' energy: -126.150 flat angles C4'-P-C4' energy: -135.194 flat angles P-C4'-P energy: -88.279 tors. eta vs tors. theta energy: -122.271 Dist. restrs. and SS energy: -181.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1568.133767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.133767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.030187 (E_RNA) where: Base-Base interactions energy: -859.359 where: short stacking energy: -391.566 Base-Backbone interact. energy: 1.430 local terms energy: -525.100666 where: bonds (distance) C4'-P energy: -105.665 bonds (distance) P-C4' energy: -155.932 flat angles C4'-P-C4' energy: -116.629 flat angles P-C4'-P energy: -77.967 tors. eta vs tors. theta energy: -68.908 Dist. restrs. and SS energy: -185.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1490.422424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.422424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.477239 (E_RNA) where: Base-Base interactions energy: -814.413 where: short stacking energy: -388.902 Base-Backbone interact. energy: 2.668 local terms energy: -489.732694 where: bonds (distance) C4'-P energy: -108.188 bonds (distance) P-C4' energy: -121.245 flat angles C4'-P-C4' energy: -126.703 flat angles P-C4'-P energy: -67.630 tors. eta vs tors. theta energy: -65.968 Dist. restrs. and SS energy: -188.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1254.722444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.722444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.060743 (E_RNA) where: Base-Base interactions energy: -632.640 where: short stacking energy: -282.070 Base-Backbone interact. energy: -0.460 local terms energy: -446.960966 where: bonds (distance) C4'-P energy: -110.952 bonds (distance) P-C4' energy: -137.018 flat angles C4'-P-C4' energy: -110.662 flat angles P-C4'-P energy: -67.992 tors. eta vs tors. theta energy: -20.336 Dist. restrs. and SS energy: -174.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1207.152915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.152915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.220974 (E_RNA) where: Base-Base interactions energy: -576.332 where: short stacking energy: -261.609 Base-Backbone interact. energy: -2.193 local terms energy: -439.696121 where: bonds (distance) C4'-P energy: -107.378 bonds (distance) P-C4' energy: -133.501 flat angles C4'-P-C4' energy: -95.378 flat angles P-C4'-P energy: -77.439 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: -188.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -2512.054800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.054800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.649164 (E_RNA) where: Base-Base interactions energy: -1510.132 where: short stacking energy: -732.426 Base-Backbone interact. energy: -4.141 local terms energy: -823.377060 where: bonds (distance) C4'-P energy: -148.149 bonds (distance) P-C4' energy: -151.591 flat angles C4'-P-C4' energy: -169.833 flat angles P-C4'-P energy: -121.917 tors. eta vs tors. theta energy: -231.888 Dist. restrs. and SS energy: -174.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -2458.600293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.600293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.087441 (E_RNA) where: Base-Base interactions energy: -1479.308 where: short stacking energy: -704.028 Base-Backbone interact. energy: -1.755 local terms energy: -798.024284 where: bonds (distance) C4'-P energy: -139.605 bonds (distance) P-C4' energy: -131.560 flat angles C4'-P-C4' energy: -177.826 flat angles P-C4'-P energy: -113.797 tors. eta vs tors. theta energy: -235.237 Dist. restrs. and SS energy: -179.513 (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: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -2258.083863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.083863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.354335 (E_RNA) where: Base-Base interactions energy: -1345.796 where: short stacking energy: -629.305 Base-Backbone interact. energy: -2.030 local terms energy: -734.528136 where: bonds (distance) C4'-P energy: -134.974 bonds (distance) P-C4' energy: -140.856 flat angles C4'-P-C4' energy: -154.245 flat angles P-C4'-P energy: -107.256 tors. eta vs tors. theta energy: -197.197 Dist. restrs. and SS energy: -175.730 (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: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -2087.479396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.479396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.304534 (E_RNA) where: Base-Base interactions energy: -1237.109 where: short stacking energy: -612.802 Base-Backbone interact. energy: -0.947 local terms energy: -673.248079 where: bonds (distance) C4'-P energy: -139.102 bonds (distance) P-C4' energy: -119.769 flat angles C4'-P-C4' energy: -147.434 flat angles P-C4'-P energy: -95.634 tors. eta vs tors. theta energy: -171.309 Dist. restrs. and SS energy: -176.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1960.451849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.451849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.762807 (E_RNA) where: Base-Base interactions energy: -1162.841 where: short stacking energy: -530.771 Base-Backbone interact. energy: -2.668 local terms energy: -624.254537 where: bonds (distance) C4'-P energy: -114.930 bonds (distance) P-C4' energy: -120.218 flat angles C4'-P-C4' energy: -147.974 flat angles P-C4'-P energy: -94.373 tors. eta vs tors. theta energy: -146.761 Dist. restrs. and SS energy: -170.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1705.880476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.880476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.755827 (E_RNA) where: Base-Base interactions energy: -962.941 where: short stacking energy: -472.085 Base-Backbone interact. energy: 2.016 local terms energy: -556.830225 where: bonds (distance) C4'-P energy: -121.831 bonds (distance) P-C4' energy: -114.531 flat angles C4'-P-C4' energy: -136.887 flat angles P-C4'-P energy: -71.198 tors. eta vs tors. theta energy: -112.383 Dist. restrs. and SS energy: -188.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1642.463984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.463984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.239770 (E_RNA) where: Base-Base interactions energy: -932.806 where: short stacking energy: -418.776 Base-Backbone interact. energy: -0.723 local terms energy: -525.710937 where: bonds (distance) C4'-P energy: -123.997 bonds (distance) P-C4' energy: -119.102 flat angles C4'-P-C4' energy: -129.263 flat angles P-C4'-P energy: -69.084 tors. eta vs tors. theta energy: -84.265 Dist. restrs. and SS energy: -183.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1454.546414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.546414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.325174 (E_RNA) where: Base-Base interactions energy: -744.125 where: short stacking energy: -345.755 Base-Backbone interact. energy: 2.084 local terms energy: -533.283518 where: bonds (distance) C4'-P energy: -126.297 bonds (distance) P-C4' energy: -145.679 flat angles C4'-P-C4' energy: -132.313 flat angles P-C4'-P energy: -77.072 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: -179.221 (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: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1277.870285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.870285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.392840 (E_RNA) where: Base-Base interactions energy: -663.659 where: short stacking energy: -300.832 Base-Backbone interact. energy: -0.175 local terms energy: -443.558798 where: bonds (distance) C4'-P energy: -105.583 bonds (distance) P-C4' energy: -124.627 flat angles C4'-P-C4' energy: -121.513 flat angles P-C4'-P energy: -59.402 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: -170.477 (S_DIST_RNA) chem. 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: -1236.554647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.554647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.514326 (E_RNA) where: Base-Base interactions energy: -623.214 where: short stacking energy: -270.127 Base-Backbone interact. energy: -4.525 local terms energy: -423.775968 where: bonds (distance) C4'-P energy: -108.849 bonds (distance) P-C4' energy: -117.389 flat angles C4'-P-C4' energy: -109.634 flat angles P-C4'-P energy: -70.327 tors. eta vs tors. theta energy: -17.578 Dist. restrs. and SS energy: -185.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -2513.587994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.587994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.815881 (E_RNA) where: Base-Base interactions energy: -1514.266 where: short stacking energy: -726.281 Base-Backbone interact. energy: -2.288 local terms energy: -821.261193 where: bonds (distance) C4'-P energy: -150.390 bonds (distance) P-C4' energy: -148.156 flat angles C4'-P-C4' energy: -175.827 flat angles P-C4'-P energy: -115.566 tors. eta vs tors. theta energy: -231.322 Dist. restrs. and SS energy: -175.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -2446.433657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.433657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.845834 (E_RNA) where: Base-Base interactions energy: -1502.683 where: short stacking energy: -724.681 Base-Backbone interact. energy: -0.008 local terms energy: -767.155574 where: bonds (distance) C4'-P energy: -130.994 bonds (distance) P-C4' energy: -141.884 flat angles C4'-P-C4' energy: -171.897 flat angles P-C4'-P energy: -108.852 tors. eta vs tors. theta energy: -213.529 Dist. restrs. and SS energy: -176.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -2282.164982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.164982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.867164 (E_RNA) where: Base-Base interactions energy: -1378.995 where: short stacking energy: -666.035 Base-Backbone interact. energy: 3.003 local terms energy: -731.874858 where: bonds (distance) C4'-P energy: -139.019 bonds (distance) P-C4' energy: -133.058 flat angles C4'-P-C4' energy: -156.353 flat angles P-C4'-P energy: -111.370 tors. eta vs tors. theta energy: -192.075 Dist. restrs. and SS energy: -174.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -2070.136877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.136877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.486296 (E_RNA) where: Base-Base interactions energy: -1195.344 where: short stacking energy: -560.276 Base-Backbone interact. energy: -1.668 local terms energy: -699.474766 where: bonds (distance) C4'-P energy: -131.581 bonds (distance) P-C4' energy: -148.321 flat angles C4'-P-C4' energy: -137.867 flat angles P-C4'-P energy: -108.444 tors. eta vs tors. theta energy: -173.262 Dist. restrs. and SS energy: -173.651 (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: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -2005.583733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.583733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.852783 (E_RNA) where: Base-Base interactions energy: -1181.168 where: short stacking energy: -544.723 Base-Backbone interact. energy: 1.541 local terms energy: -643.225665 where: bonds (distance) C4'-P energy: -113.950 bonds (distance) P-C4' energy: -130.951 flat angles C4'-P-C4' energy: -157.049 flat angles P-C4'-P energy: -90.946 tors. eta vs tors. theta energy: -150.330 Dist. restrs. and SS energy: -182.731 (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: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1701.769389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.769389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.012158 (E_RNA) where: Base-Base interactions energy: -931.765 where: short stacking energy: -451.774 Base-Backbone interact. energy: 1.747 local terms energy: -590.993865 where: bonds (distance) C4'-P energy: -134.051 bonds (distance) P-C4' energy: -123.949 flat angles C4'-P-C4' energy: -148.435 flat angles P-C4'-P energy: -82.522 tors. eta vs tors. theta energy: -102.038 Dist. restrs. and SS energy: -180.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1657.863425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.863425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.474858 (E_RNA) where: Base-Base interactions energy: -927.044 where: short stacking energy: -428.367 Base-Backbone interact. energy: 1.323 local terms energy: -540.753291 where: bonds (distance) C4'-P energy: -110.833 bonds (distance) P-C4' energy: -124.657 flat angles C4'-P-C4' energy: -117.364 flat angles P-C4'-P energy: -77.730 tors. eta vs tors. theta energy: -110.169 Dist. restrs. and SS energy: -191.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1430.939869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.939869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.382909 (E_RNA) where: Base-Base interactions energy: -762.748 where: short stacking energy: -328.622 Base-Backbone interact. energy: 1.211 local terms energy: -499.845838 where: bonds (distance) C4'-P energy: -135.494 bonds (distance) P-C4' energy: -121.937 flat angles C4'-P-C4' energy: -115.087 flat angles P-C4'-P energy: -75.736 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: -169.557 (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: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1249.220523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.220523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.912401 (E_RNA) where: Base-Base interactions energy: -625.121 where: short stacking energy: -269.556 Base-Backbone interact. energy: 6.436 local terms energy: -455.227834 where: bonds (distance) C4'-P energy: -111.505 bonds (distance) P-C4' energy: -138.201 flat angles C4'-P-C4' energy: -117.616 flat angles P-C4'-P energy: -74.983 tors. eta vs tors. theta energy: -12.923 Dist. restrs. and SS energy: -175.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1249.268601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.268601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.786433 (E_RNA) where: Base-Base interactions energy: -642.126 where: short stacking energy: -284.659 Base-Backbone interact. energy: 8.557 local terms energy: -425.217367 where: bonds (distance) C4'-P energy: -109.464 bonds (distance) P-C4' energy: -108.043 flat angles C4'-P-C4' energy: -100.105 flat angles P-C4'-P energy: -70.541 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: -190.482 (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: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -2510.894528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.894528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.950183 (E_RNA) where: Base-Base interactions energy: -1512.943 where: short stacking energy: -732.644 Base-Backbone interact. energy: -1.939 local terms energy: -819.068353 where: bonds (distance) C4'-P energy: -147.087 bonds (distance) P-C4' energy: -154.535 flat angles C4'-P-C4' energy: -164.253 flat angles P-C4'-P energy: -118.004 tors. eta vs tors. theta energy: -235.189 Dist. restrs. and SS energy: -176.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -2436.238410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.238410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.002923 (E_RNA) where: Base-Base interactions energy: -1461.710 where: short stacking energy: -704.956 Base-Backbone interact. energy: -1.326 local terms energy: -801.967456 where: bonds (distance) C4'-P energy: -148.788 bonds (distance) P-C4' energy: -136.189 flat angles C4'-P-C4' energy: -180.921 flat angles P-C4'-P energy: -112.420 tors. eta vs tors. theta energy: -223.648 Dist. restrs. and SS energy: -171.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -2247.944695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.944695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.530329 (E_RNA) where: Base-Base interactions energy: -1353.265 where: short stacking energy: -643.866 Base-Backbone interact. energy: -2.385 local terms energy: -716.879740 where: bonds (distance) C4'-P energy: -132.478 bonds (distance) P-C4' energy: -148.419 flat angles C4'-P-C4' energy: -156.362 flat angles P-C4'-P energy: -91.141 tors. eta vs tors. theta energy: -188.479 Dist. restrs. and SS energy: -175.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -2064.106008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.106008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.390758 (E_RNA) where: Base-Base interactions energy: -1186.120 where: short stacking energy: -554.456 Base-Backbone interact. energy: -3.224 local terms energy: -691.047066 where: bonds (distance) C4'-P energy: -131.270 bonds (distance) P-C4' energy: -125.795 flat angles C4'-P-C4' energy: -151.230 flat angles P-C4'-P energy: -112.907 tors. eta vs tors. theta energy: -169.844 Dist. restrs. and SS energy: -183.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1896.522825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.522825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.461594 (E_RNA) where: Base-Base interactions energy: -1121.886 where: short stacking energy: -519.344 Base-Backbone interact. energy: -0.273 local terms energy: -593.302735 where: bonds (distance) C4'-P energy: -124.311 bonds (distance) P-C4' energy: -138.235 flat angles C4'-P-C4' energy: -137.535 flat angles P-C4'-P energy: -71.009 tors. eta vs tors. theta energy: -122.212 Dist. restrs. and SS energy: -181.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1606.873278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.873278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.947246 (E_RNA) where: Base-Base interactions energy: -901.238 where: short stacking energy: -429.163 Base-Backbone interact. energy: -0.816 local terms energy: -524.893323 where: bonds (distance) C4'-P energy: -136.052 bonds (distance) P-C4' energy: -120.605 flat angles C4'-P-C4' energy: -116.297 flat angles P-C4'-P energy: -57.259 tors. eta vs tors. theta energy: -94.680 Dist. restrs. and SS energy: -179.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1613.816024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.816024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.989243 (E_RNA) where: Base-Base interactions energy: -897.884 where: short stacking energy: -409.220 Base-Backbone interact. energy: -2.788 local terms energy: -540.317730 where: bonds (distance) C4'-P energy: -122.373 bonds (distance) P-C4' energy: -132.140 flat angles C4'-P-C4' energy: -122.283 flat angles P-C4'-P energy: -70.886 tors. eta vs tors. theta energy: -92.635 Dist. restrs. and SS energy: -172.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1375.527111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.527111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.486124 (E_RNA) where: Base-Base interactions energy: -704.370 where: short stacking energy: -320.632 Base-Backbone interact. energy: 1.938 local terms energy: -490.054506 where: bonds (distance) C4'-P energy: -119.576 bonds (distance) P-C4' energy: -136.673 flat angles C4'-P-C4' energy: -117.934 flat angles P-C4'-P energy: -62.602 tors. eta vs tors. theta energy: -53.270 Dist. restrs. and SS energy: -183.041 (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: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1247.204060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.204060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.200048 (E_RNA) where: Base-Base interactions energy: -632.203 where: short stacking energy: -295.538 Base-Backbone interact. energy: 3.592 local terms energy: -443.588859 where: bonds (distance) C4'-P energy: -113.153 bonds (distance) P-C4' energy: -121.418 flat angles C4'-P-C4' energy: -118.888 flat angles P-C4'-P energy: -62.714 tors. eta vs tors. theta energy: -27.416 Dist. restrs. and SS energy: -175.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1201.187898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.187898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.642693 (E_RNA) where: Base-Base interactions energy: -596.238 where: short stacking energy: -266.600 Base-Backbone interact. energy: 0.322 local terms energy: -421.726580 where: bonds (distance) C4'-P energy: -94.474 bonds (distance) P-C4' energy: -121.763 flat angles C4'-P-C4' energy: -105.370 flat angles P-C4'-P energy: -75.999 tors. eta vs tors. theta energy: -24.120 Dist. restrs. and SS energy: -183.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -2515.349784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.349784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.966969 (E_RNA) where: Base-Base interactions energy: -1533.405 where: short stacking energy: -729.525 Base-Backbone interact. energy: -3.660 local terms energy: -801.902005 where: bonds (distance) C4'-P energy: -138.263 bonds (distance) P-C4' energy: -140.496 flat angles C4'-P-C4' energy: -165.511 flat angles P-C4'-P energy: -126.500 tors. eta vs tors. theta energy: -231.132 Dist. restrs. and SS energy: -176.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -2420.579884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.579884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.202651 (E_RNA) where: Base-Base interactions energy: -1476.472 where: short stacking energy: -719.884 Base-Backbone interact. energy: 0.856 local terms energy: -773.587027 where: bonds (distance) C4'-P energy: -146.669 bonds (distance) P-C4' energy: -134.178 flat angles C4'-P-C4' energy: -159.525 flat angles P-C4'-P energy: -109.158 tors. eta vs tors. theta energy: -224.058 Dist. restrs. and SS energy: -171.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -2259.113251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.113251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.240005 (E_RNA) where: Base-Base interactions energy: -1353.877 where: short stacking energy: -650.736 Base-Backbone interact. energy: -1.773 local terms energy: -728.590090 where: bonds (distance) C4'-P energy: -123.466 bonds (distance) P-C4' energy: -146.195 flat angles C4'-P-C4' energy: -146.317 flat angles P-C4'-P energy: -114.475 tors. eta vs tors. theta energy: -198.137 Dist. restrs. and SS energy: -174.873 (S_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: 348 Temperature: 1.050000 Total energy: -2073.492465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.492465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.298997 (E_RNA) where: Base-Base interactions energy: -1217.640 where: short stacking energy: -585.039 Base-Backbone interact. energy: -1.617 local terms energy: -678.042885 where: bonds (distance) C4'-P energy: -113.637 bonds (distance) P-C4' energy: -138.031 flat angles C4'-P-C4' energy: -149.434 flat angles P-C4'-P energy: -103.157 tors. eta vs tors. theta energy: -173.785 Dist. restrs. and SS energy: -176.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1931.210910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.210910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.912204 (E_RNA) where: Base-Base interactions energy: -1141.399 where: short stacking energy: -507.141 Base-Backbone interact. energy: 3.787 local terms energy: -621.299847 where: bonds (distance) C4'-P energy: -120.033 bonds (distance) P-C4' energy: -135.024 flat angles C4'-P-C4' energy: -137.142 flat angles P-C4'-P energy: -91.112 tors. eta vs tors. theta energy: -137.989 Dist. restrs. and SS energy: -172.299 (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: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1619.903316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.903316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.111657 (E_RNA) where: Base-Base interactions energy: -871.713 where: short stacking energy: -418.308 Base-Backbone interact. energy: -1.311 local terms energy: -568.087774 where: bonds (distance) C4'-P energy: -136.382 bonds (distance) P-C4' energy: -114.213 flat angles C4'-P-C4' energy: -112.002 flat angles P-C4'-P energy: -89.000 tors. eta vs tors. theta energy: -116.492 Dist. restrs. and SS energy: -178.792 (S_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: 348 Temperature: 1.200000 Total energy: -1689.230111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.230111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.974972 (E_RNA) where: Base-Base interactions energy: -959.233 where: short stacking energy: -448.997 Base-Backbone interact. energy: -0.946 local terms energy: -553.796070 where: bonds (distance) C4'-P energy: -120.765 bonds (distance) P-C4' energy: -119.791 flat angles C4'-P-C4' energy: -123.748 flat angles P-C4'-P energy: -81.146 tors. eta vs tors. theta energy: -108.346 Dist. restrs. and SS energy: -175.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1370.987065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.987065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.308378 (E_RNA) where: Base-Base interactions energy: -730.464 where: short stacking energy: -346.258 Base-Backbone interact. energy: -3.185 local terms energy: -458.659838 where: bonds (distance) C4'-P energy: -103.443 bonds (distance) P-C4' energy: -114.491 flat angles C4'-P-C4' energy: -120.529 flat angles P-C4'-P energy: -69.873 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: -178.679 (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: 348 Temperature: 1.300000 Total energy: -1240.528127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.528127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.535937 (E_RNA) where: Base-Base interactions energy: -641.610 where: short stacking energy: -298.280 Base-Backbone interact. energy: 3.757 local terms energy: -435.683173 where: bonds (distance) C4'-P energy: -117.177 bonds (distance) P-C4' energy: -124.066 flat angles C4'-P-C4' energy: -108.402 flat angles P-C4'-P energy: -59.512 tors. eta vs tors. theta energy: -26.526 Dist. restrs. and SS energy: -166.992 (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: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1196.609667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.609667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.679258 (E_RNA) where: Base-Base interactions energy: -578.053 where: short stacking energy: -285.990 Base-Backbone interact. energy: -1.628 local terms energy: -432.997779 where: bonds (distance) C4'-P energy: -105.118 bonds (distance) P-C4' energy: -114.466 flat angles C4'-P-C4' energy: -103.302 flat angles P-C4'-P energy: -76.521 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: -183.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -2538.846552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.846552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.072027 (E_RNA) where: Base-Base interactions energy: -1553.776 where: short stacking energy: -744.736 Base-Backbone interact. energy: -2.213 local terms energy: -813.083652 where: bonds (distance) C4'-P energy: -145.565 bonds (distance) P-C4' energy: -138.693 flat angles C4'-P-C4' energy: -166.595 flat angles P-C4'-P energy: -118.004 tors. eta vs tors. theta energy: -244.227 Dist. restrs. and SS energy: -169.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -2453.823556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.823556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.848170 (E_RNA) where: Base-Base interactions energy: -1462.641 where: short stacking energy: -710.993 Base-Backbone interact. energy: -2.188 local terms energy: -810.019713 where: bonds (distance) C4'-P energy: -133.108 bonds (distance) P-C4' energy: -168.092 flat angles C4'-P-C4' energy: -168.585 flat angles P-C4'-P energy: -110.025 tors. eta vs tors. theta energy: -230.210 Dist. restrs. and SS energy: -178.975 (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: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -2252.152307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.152307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.546101 (E_RNA) where: Base-Base interactions energy: -1354.807 where: short stacking energy: -653.021 Base-Backbone interact. energy: -2.186 local terms energy: -722.553060 where: bonds (distance) C4'-P energy: -140.378 bonds (distance) P-C4' energy: -130.911 flat angles C4'-P-C4' energy: -145.972 flat angles P-C4'-P energy: -112.755 tors. eta vs tors. theta energy: -192.537 Dist. restrs. and SS energy: -172.606 (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: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -2098.788579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.788579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.480638 (E_RNA) where: Base-Base interactions energy: -1224.770 where: short stacking energy: -577.762 Base-Backbone interact. energy: 0.281 local terms energy: -696.991885 where: bonds (distance) C4'-P energy: -139.128 bonds (distance) P-C4' energy: -141.355 flat angles C4'-P-C4' energy: -150.204 flat angles P-C4'-P energy: -94.856 tors. eta vs tors. theta energy: -171.448 Dist. restrs. and SS energy: -177.308 (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: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1921.045881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.045881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.447902 (E_RNA) where: Base-Base interactions energy: -1111.593 where: short stacking energy: -511.378 Base-Backbone interact. energy: -2.611 local terms energy: -639.244341 where: bonds (distance) C4'-P energy: -143.871 bonds (distance) P-C4' energy: -127.774 flat angles C4'-P-C4' energy: -135.319 flat angles P-C4'-P energy: -103.228 tors. eta vs tors. theta energy: -129.052 Dist. restrs. and SS energy: -167.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1735.839366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.839366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.249481 (E_RNA) where: Base-Base interactions energy: -979.174 where: short stacking energy: -441.599 Base-Backbone interact. energy: -1.739 local terms energy: -580.337167 where: bonds (distance) C4'-P energy: -140.044 bonds (distance) P-C4' energy: -132.759 flat angles C4'-P-C4' energy: -111.398 flat angles P-C4'-P energy: -83.525 tors. eta vs tors. theta energy: -112.611 Dist. restrs. and SS energy: -174.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1562.072347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.072347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.297412 (E_RNA) where: Base-Base interactions energy: -888.224 where: short stacking energy: -416.502 Base-Backbone interact. energy: -3.090 local terms energy: -497.983270 where: bonds (distance) C4'-P energy: -121.754 bonds (distance) P-C4' energy: -109.126 flat angles C4'-P-C4' energy: -117.360 flat angles P-C4'-P energy: -60.962 tors. eta vs tors. theta energy: -88.782 Dist. restrs. and SS energy: -172.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1400.700091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.700091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.639742 (E_RNA) where: Base-Base interactions energy: -746.136 where: short stacking energy: -327.442 Base-Backbone interact. energy: -2.923 local terms energy: -480.580260 where: bonds (distance) C4'-P energy: -112.893 bonds (distance) P-C4' energy: -129.674 flat angles C4'-P-C4' energy: -115.048 flat angles P-C4'-P energy: -61.350 tors. eta vs tors. theta energy: -61.616 Dist. restrs. and SS energy: -171.060 (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: 349 Temperature: 1.300000 Total energy: -1279.659369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.659369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.033998 (E_RNA) where: Base-Base interactions energy: -638.505 where: short stacking energy: -298.954 Base-Backbone interact. energy: 2.487 local terms energy: -471.016201 where: bonds (distance) C4'-P energy: -102.982 bonds (distance) P-C4' energy: -117.206 flat angles C4'-P-C4' energy: -134.786 flat angles P-C4'-P energy: -64.222 tors. eta vs tors. theta energy: -51.820 Dist. restrs. and SS energy: -172.625 (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: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1196.700120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.700120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.234971 (E_RNA) where: Base-Base interactions energy: -620.365 where: short stacking energy: -309.092 Base-Backbone interact. energy: -1.108 local terms energy: -410.761509 where: bonds (distance) C4'-P energy: -118.203 bonds (distance) P-C4' energy: -118.124 flat angles C4'-P-C4' energy: -105.222 flat angles P-C4'-P energy: -48.390 tors. eta vs tors. theta energy: -20.823 Dist. restrs. and SS energy: -164.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -2501.458061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.458061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.278933 (E_RNA) where: Base-Base interactions energy: -1536.761 where: short stacking energy: -714.891 Base-Backbone interact. energy: -1.533 local terms energy: -786.985107 where: bonds (distance) C4'-P energy: -122.846 bonds (distance) P-C4' energy: -153.034 flat angles C4'-P-C4' energy: -174.198 flat angles P-C4'-P energy: -116.070 tors. eta vs tors. theta energy: -220.837 Dist. restrs. and SS energy: -176.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -2412.380918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.380918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.130797 (E_RNA) where: Base-Base interactions energy: -1456.284 where: short stacking energy: -706.033 Base-Backbone interact. energy: -3.045 local terms energy: -775.801656 where: bonds (distance) C4'-P energy: -141.004 bonds (distance) P-C4' energy: -127.291 flat angles C4'-P-C4' energy: -170.527 flat angles P-C4'-P energy: -112.461 tors. eta vs tors. theta energy: -224.519 Dist. restrs. and SS energy: -177.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -2250.025515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.025515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.521385 (E_RNA) where: Base-Base interactions energy: -1341.578 where: short stacking energy: -655.037 Base-Backbone interact. energy: -1.676 local terms energy: -739.267465 where: bonds (distance) C4'-P energy: -147.105 bonds (distance) P-C4' energy: -129.796 flat angles C4'-P-C4' energy: -171.370 flat angles P-C4'-P energy: -96.691 tors. eta vs tors. theta energy: -194.305 Dist. restrs. and SS energy: -167.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -2109.784941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.784941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.501444 (E_RNA) where: Base-Base interactions energy: -1245.476 where: short stacking energy: -597.277 Base-Backbone interact. energy: 0.167 local terms energy: -689.192859 where: bonds (distance) C4'-P energy: -135.433 bonds (distance) P-C4' energy: -141.957 flat angles C4'-P-C4' energy: -152.435 flat angles P-C4'-P energy: -89.766 tors. eta vs tors. theta energy: -169.603 Dist. restrs. and SS energy: -175.283 (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: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1945.922248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.922248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.380338 (E_RNA) where: Base-Base interactions energy: -1165.510 where: short stacking energy: -526.760 Base-Backbone interact. energy: 6.015 local terms energy: -609.885874 where: bonds (distance) C4'-P energy: -125.624 bonds (distance) P-C4' energy: -132.033 flat angles C4'-P-C4' energy: -134.281 flat angles P-C4'-P energy: -93.896 tors. eta vs tors. theta energy: -124.052 Dist. restrs. and SS energy: -176.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1750.792801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.792801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.456804 (E_RNA) where: Base-Base interactions energy: -1019.987 where: short stacking energy: -440.636 Base-Backbone interact. energy: 2.494 local terms energy: -563.963438 where: bonds (distance) C4'-P energy: -126.169 bonds (distance) P-C4' energy: -129.168 flat angles C4'-P-C4' energy: -122.644 flat angles P-C4'-P energy: -79.258 tors. eta vs tors. theta energy: -106.724 Dist. restrs. and SS energy: -169.336 (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: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1598.716821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.716821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.449585 (E_RNA) where: Base-Base interactions energy: -857.502 where: short stacking energy: -404.588 Base-Backbone interact. energy: 4.477 local terms energy: -559.425154 where: bonds (distance) C4'-P energy: -121.865 bonds (distance) P-C4' energy: -133.796 flat angles C4'-P-C4' energy: -135.149 flat angles P-C4'-P energy: -90.029 tors. eta vs tors. theta energy: -78.586 Dist. restrs. and SS energy: -186.267 (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: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1355.826804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.826804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.807172 (E_RNA) where: Base-Base interactions energy: -711.161 where: short stacking energy: -323.300 Base-Backbone interact. energy: -1.414 local terms energy: -466.231699 where: bonds (distance) C4'-P energy: -108.098 bonds (distance) P-C4' energy: -113.708 flat angles C4'-P-C4' energy: -123.883 flat angles P-C4'-P energy: -69.707 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: -177.020 (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: 350 Temperature: 1.300000 Total energy: -1253.808380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.808380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.325174 (E_RNA) where: Base-Base interactions energy: -620.903 where: short stacking energy: -296.913 Base-Backbone interact. energy: -2.381 local terms energy: -448.041187 where: bonds (distance) C4'-P energy: -121.321 bonds (distance) P-C4' energy: -125.891 flat angles C4'-P-C4' energy: -95.991 flat angles P-C4'-P energy: -71.512 tors. eta vs tors. theta energy: -33.325 Dist. restrs. and SS energy: -182.483 (S_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: 350 Temperature: 1.350000 Total energy: -1227.198093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.198093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.797091 (E_RNA) where: Base-Base interactions energy: -632.729 where: short stacking energy: -283.250 Base-Backbone interact. energy: -3.369 local terms energy: -409.699158 where: bonds (distance) C4'-P energy: -109.082 bonds (distance) P-C4' energy: -102.726 flat angles C4'-P-C4' energy: -114.933 flat angles P-C4'-P energy: -56.670 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: -181.401 (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: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -2500.153599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.153599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.628912 (E_RNA) where: Base-Base interactions energy: -1529.633 where: short stacking energy: -713.867 Base-Backbone interact. energy: -2.101 local terms energy: -783.894452 where: bonds (distance) C4'-P energy: -126.977 bonds (distance) P-C4' energy: -146.136 flat angles C4'-P-C4' energy: -172.007 flat angles P-C4'-P energy: -118.547 tors. eta vs tors. theta energy: -220.228 Dist. restrs. and SS energy: -184.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -2466.850818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.850818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.148900 (E_RNA) where: Base-Base interactions energy: -1524.098 where: short stacking energy: -735.487 Base-Backbone interact. energy: -0.925 local terms energy: -767.125852 where: bonds (distance) C4'-P energy: -134.919 bonds (distance) P-C4' energy: -149.412 flat angles C4'-P-C4' energy: -153.364 flat angles P-C4'-P energy: -104.827 tors. eta vs tors. theta energy: -224.604 Dist. restrs. and SS energy: -174.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -2286.760239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.760239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.305407 (E_RNA) where: Base-Base interactions energy: -1389.504 where: short stacking energy: -644.472 Base-Backbone interact. energy: -2.953 local terms energy: -723.848752 where: bonds (distance) C4'-P energy: -134.197 bonds (distance) P-C4' energy: -132.632 flat angles C4'-P-C4' energy: -158.323 flat angles P-C4'-P energy: -104.691 tors. eta vs tors. theta energy: -194.005 Dist. restrs. and SS energy: -170.455 (S_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: 351 Temperature: 1.050000 Total energy: -2115.808237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.808237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.462799 (E_RNA) where: Base-Base interactions energy: -1227.092 where: short stacking energy: -603.226 Base-Backbone interact. energy: 0.250 local terms energy: -707.620434 where: bonds (distance) C4'-P energy: -125.953 bonds (distance) P-C4' energy: -143.446 flat angles C4'-P-C4' energy: -153.158 flat angles P-C4'-P energy: -118.738 tors. eta vs tors. theta energy: -166.326 Dist. restrs. and SS energy: -181.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1937.201028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.201028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.295416 (E_RNA) where: Base-Base interactions energy: -1133.353 where: short stacking energy: -481.319 Base-Backbone interact. energy: -2.760 local terms energy: -635.182225 where: bonds (distance) C4'-P energy: -128.083 bonds (distance) P-C4' energy: -148.421 flat angles C4'-P-C4' energy: -134.916 flat angles P-C4'-P energy: -89.171 tors. eta vs tors. theta energy: -134.591 Dist. restrs. and SS energy: -165.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1751.736244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.736244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.065224 (E_RNA) where: Base-Base interactions energy: -972.384 where: short stacking energy: -457.299 Base-Backbone interact. energy: -2.639 local terms energy: -607.042352 where: bonds (distance) C4'-P energy: -123.590 bonds (distance) P-C4' energy: -141.892 flat angles C4'-P-C4' energy: -149.353 flat angles P-C4'-P energy: -80.164 tors. eta vs tors. theta energy: -112.043 Dist. restrs. and SS energy: -169.671 (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: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1547.346099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.346099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.973411 (E_RNA) where: Base-Base interactions energy: -845.107 where: short stacking energy: -408.396 Base-Backbone interact. energy: 1.881 local terms energy: -517.747152 where: bonds (distance) C4'-P energy: -105.712 bonds (distance) P-C4' energy: -118.369 flat angles C4'-P-C4' energy: -124.143 flat angles P-C4'-P energy: -80.297 tors. eta vs tors. theta energy: -89.226 Dist. restrs. and SS energy: -186.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1338.902107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.902107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.539683 (E_RNA) where: Base-Base interactions energy: -683.910 where: short stacking energy: -314.541 Base-Backbone interact. energy: -3.906 local terms energy: -468.723659 where: bonds (distance) C4'-P energy: -112.744 bonds (distance) P-C4' energy: -111.988 flat angles C4'-P-C4' energy: -127.766 flat angles P-C4'-P energy: -73.083 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: -182.362 (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: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1280.477289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.477289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.093993 (E_RNA) where: Base-Base interactions energy: -640.346 where: short stacking energy: -314.664 Base-Backbone interact. energy: 5.594 local terms energy: -461.342118 where: bonds (distance) C4'-P energy: -105.544 bonds (distance) P-C4' energy: -122.816 flat angles C4'-P-C4' energy: -112.619 flat angles P-C4'-P energy: -65.961 tors. eta vs tors. theta energy: -54.402 Dist. restrs. and SS energy: -184.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1158.285317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.285317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.377717 (E_RNA) where: Base-Base interactions energy: -553.696 where: short stacking energy: -261.053 Base-Backbone interact. energy: -2.861 local terms energy: -433.821212 where: bonds (distance) C4'-P energy: -118.431 bonds (distance) P-C4' energy: -121.983 flat angles C4'-P-C4' energy: -112.440 flat angles P-C4'-P energy: -59.061 tors. eta vs tors. theta energy: -21.907 Dist. restrs. and SS energy: -167.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -2471.819061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.819061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.352982 (E_RNA) where: Base-Base interactions energy: -1489.978 where: short stacking energy: -708.798 Base-Backbone interact. energy: -1.140 local terms energy: -809.235164 where: bonds (distance) C4'-P energy: -140.488 bonds (distance) P-C4' energy: -144.422 flat angles C4'-P-C4' energy: -175.370 flat angles P-C4'-P energy: -120.003 tors. eta vs tors. theta energy: -228.952 Dist. restrs. and SS energy: -171.466 (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: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -2431.100787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.100787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.010408 (E_RNA) where: Base-Base interactions energy: -1512.484 where: short stacking energy: -663.775 Base-Backbone interact. energy: 0.534 local terms energy: -741.060030 where: bonds (distance) C4'-P energy: -140.587 bonds (distance) P-C4' energy: -145.371 flat angles C4'-P-C4' energy: -152.729 flat angles P-C4'-P energy: -95.268 tors. eta vs tors. theta energy: -207.105 Dist. restrs. and SS energy: -178.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -2303.604202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.604202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.375027 (E_RNA) where: Base-Base interactions energy: -1380.495 where: short stacking energy: -644.916 Base-Backbone interact. energy: 1.669 local terms energy: -750.549005 where: bonds (distance) C4'-P energy: -138.426 bonds (distance) P-C4' energy: -142.684 flat angles C4'-P-C4' energy: -157.954 flat angles P-C4'-P energy: -111.590 tors. eta vs tors. theta energy: -199.894 Dist. restrs. and SS energy: -174.229 (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: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -2125.551497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.551497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.358403 (E_RNA) where: Base-Base interactions energy: -1255.839 where: short stacking energy: -597.400 Base-Backbone interact. energy: 3.722 local terms energy: -691.240614 where: bonds (distance) C4'-P energy: -124.752 bonds (distance) P-C4' energy: -139.350 flat angles C4'-P-C4' energy: -153.816 flat angles P-C4'-P energy: -101.334 tors. eta vs tors. theta energy: -171.988 Dist. restrs. and SS energy: -182.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1956.044620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.044620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.106705 (E_RNA) where: Base-Base interactions energy: -1151.952 where: short stacking energy: -516.381 Base-Backbone interact. energy: 3.565 local terms energy: -634.719339 where: bonds (distance) C4'-P energy: -133.619 bonds (distance) P-C4' energy: -130.041 flat angles C4'-P-C4' energy: -143.742 flat angles P-C4'-P energy: -88.366 tors. eta vs tors. theta energy: -138.951 Dist. restrs. and SS energy: -172.938 (S_DIST_RNA) chem. 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: -1775.522425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.522425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.949457 (E_RNA) where: Base-Base interactions energy: -1025.662 where: short stacking energy: -450.093 Base-Backbone interact. energy: 0.776 local terms energy: -570.062913 where: bonds (distance) C4'-P energy: -127.108 bonds (distance) P-C4' energy: -123.861 flat angles C4'-P-C4' energy: -130.596 flat angles P-C4'-P energy: -83.087 tors. eta vs tors. theta energy: -105.411 Dist. restrs. and SS energy: -180.573 (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: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1593.381680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.381680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.245555 (E_RNA) where: Base-Base interactions energy: -864.310 where: short stacking energy: -391.168 Base-Backbone interact. energy: -1.746 local terms energy: -551.189954 where: bonds (distance) C4'-P energy: -131.052 bonds (distance) P-C4' energy: -119.776 flat angles C4'-P-C4' energy: -127.257 flat angles P-C4'-P energy: -86.483 tors. eta vs tors. theta energy: -86.622 Dist. restrs. and SS energy: -176.136 (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: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1371.300508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.300508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.031125 (E_RNA) where: Base-Base interactions energy: -700.257 where: short stacking energy: -328.232 Base-Backbone interact. energy: -2.881 local terms energy: -481.893022 where: bonds (distance) C4'-P energy: -118.426 bonds (distance) P-C4' energy: -135.115 flat angles C4'-P-C4' energy: -121.635 flat angles P-C4'-P energy: -66.391 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: -186.269 (S_DIST_RNA) chem. 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: -1334.641208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.641208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.326089 (E_RNA) where: Base-Base interactions energy: -723.203 where: short stacking energy: -326.927 Base-Backbone interact. energy: -1.666 local terms energy: -425.457074 where: bonds (distance) C4'-P energy: -115.729 bonds (distance) P-C4' energy: -115.085 flat angles C4'-P-C4' energy: -84.291 flat angles P-C4'-P energy: -57.018 tors. eta vs tors. theta energy: -53.333 Dist. restrs. and SS energy: -184.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1188.690807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.690807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.062525 (E_RNA) where: Base-Base interactions energy: -567.290 where: short stacking energy: -269.282 Base-Backbone interact. energy: 6.002 local terms energy: -455.774772 where: bonds (distance) C4'-P energy: -109.352 bonds (distance) P-C4' energy: -109.235 flat angles C4'-P-C4' energy: -113.361 flat angles P-C4'-P energy: -81.899 tors. eta vs tors. theta energy: -41.928 Dist. restrs. and SS energy: -171.628 (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: 353 Temperature: 0.900000 Total energy: -2464.205089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.205089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.554266 (E_RNA) where: Base-Base interactions energy: -1482.019 where: short stacking energy: -715.686 Base-Backbone interact. energy: -5.551 local terms energy: -795.983740 where: bonds (distance) C4'-P energy: -155.259 bonds (distance) P-C4' energy: -159.279 flat angles C4'-P-C4' energy: -158.732 flat angles P-C4'-P energy: -108.907 tors. eta vs tors. theta energy: -213.807 Dist. restrs. and SS energy: -180.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -2451.624370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.624370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.715435 (E_RNA) where: Base-Base interactions energy: -1503.121 where: short stacking energy: -688.331 Base-Backbone interact. energy: 0.185 local terms energy: -774.779916 where: bonds (distance) C4'-P energy: -143.979 bonds (distance) P-C4' energy: -145.905 flat angles C4'-P-C4' energy: -167.035 flat angles P-C4'-P energy: -102.780 tors. eta vs tors. theta energy: -215.081 Dist. restrs. and SS energy: -173.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -2262.615577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.615577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.775570 (E_RNA) where: Base-Base interactions energy: -1376.947 where: short stacking energy: -630.978 Base-Backbone interact. energy: -0.839 local terms energy: -708.989433 where: bonds (distance) C4'-P energy: -136.618 bonds (distance) P-C4' energy: -132.311 flat angles C4'-P-C4' energy: -141.361 flat angles P-C4'-P energy: -112.909 tors. eta vs tors. theta energy: -185.790 Dist. restrs. and SS energy: -175.840 (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: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -2113.618576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.618576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.955568 (E_RNA) where: Base-Base interactions energy: -1251.613 where: short stacking energy: -602.975 Base-Backbone interact. energy: -4.266 local terms energy: -670.077075 where: bonds (distance) C4'-P energy: -108.961 bonds (distance) P-C4' energy: -125.310 flat angles C4'-P-C4' energy: -159.364 flat angles P-C4'-P energy: -103.457 tors. eta vs tors. theta energy: -172.985 Dist. restrs. and SS energy: -187.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1924.428506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.428506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.387214 (E_RNA) where: Base-Base interactions energy: -1138.389 where: short stacking energy: -489.003 Base-Backbone interact. energy: -0.167 local terms energy: -619.831181 where: bonds (distance) C4'-P energy: -124.241 bonds (distance) P-C4' energy: -135.765 flat angles C4'-P-C4' energy: -129.876 flat angles P-C4'-P energy: -89.601 tors. eta vs tors. theta energy: -140.348 Dist. restrs. and SS energy: -166.041 (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: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1771.268728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.268728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.037252 (E_RNA) where: Base-Base interactions energy: -1001.606 where: short stacking energy: -453.481 Base-Backbone interact. energy: 3.522 local terms energy: -595.953321 where: bonds (distance) C4'-P energy: -136.517 bonds (distance) P-C4' energy: -127.016 flat angles C4'-P-C4' energy: -132.311 flat angles P-C4'-P energy: -93.107 tors. eta vs tors. theta energy: -107.001 Dist. restrs. and SS energy: -177.231 (S_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: 353 Temperature: 1.200000 Total energy: -1565.216227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.216227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.125523 (E_RNA) where: Base-Base interactions energy: -816.906 where: short stacking energy: -380.516 Base-Backbone interact. energy: -2.948 local terms energy: -564.270845 where: bonds (distance) C4'-P energy: -132.765 bonds (distance) P-C4' energy: -137.899 flat angles C4'-P-C4' energy: -127.677 flat angles P-C4'-P energy: -81.196 tors. eta vs tors. theta energy: -84.734 Dist. restrs. and SS energy: -181.091 (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: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1354.560280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.560280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.246201 (E_RNA) where: Base-Base interactions energy: -672.444 where: short stacking energy: -302.841 Base-Backbone interact. energy: -4.706 local terms energy: -502.096395 where: bonds (distance) C4'-P energy: -120.954 bonds (distance) P-C4' energy: -134.889 flat angles C4'-P-C4' energy: -116.207 flat angles P-C4'-P energy: -70.734 tors. eta vs tors. theta energy: -59.313 Dist. restrs. and SS energy: -175.314 (S_DIST_RNA) chem. 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: -1393.705332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.705332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.623005 (E_RNA) where: Base-Base interactions energy: -721.471 where: short stacking energy: -341.315 Base-Backbone interact. energy: -2.486 local terms energy: -475.666627 where: bonds (distance) C4'-P energy: -122.624 bonds (distance) P-C4' energy: -124.150 flat angles C4'-P-C4' energy: -105.140 flat angles P-C4'-P energy: -58.092 tors. eta vs tors. theta energy: -65.661 Dist. restrs. and SS energy: -194.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1178.211891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.211891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.224544 (E_RNA) where: Base-Base interactions energy: -575.041 where: short stacking energy: -258.226 Base-Backbone interact. energy: 6.495 local terms energy: -433.678760 where: bonds (distance) C4'-P energy: -100.869 bonds (distance) P-C4' energy: -132.380 flat angles C4'-P-C4' energy: -81.594 flat angles P-C4'-P energy: -81.800 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: -175.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -2449.447308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.447308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.287681 (E_RNA) where: Base-Base interactions energy: -1461.970 where: short stacking energy: -704.091 Base-Backbone interact. energy: -5.037 local terms energy: -803.281244 where: bonds (distance) C4'-P energy: -140.598 bonds (distance) P-C4' energy: -147.459 flat angles C4'-P-C4' energy: -162.396 flat angles P-C4'-P energy: -125.515 tors. eta vs tors. theta energy: -227.313 Dist. restrs. and SS energy: -179.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -2404.318477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.318477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.642559 (E_RNA) where: Base-Base interactions energy: -1457.015 where: short stacking energy: -695.475 Base-Backbone interact. energy: -2.779 local terms energy: -775.848875 where: bonds (distance) C4'-P energy: -143.081 bonds (distance) P-C4' energy: -148.434 flat angles C4'-P-C4' energy: -151.420 flat angles P-C4'-P energy: -118.748 tors. eta vs tors. theta energy: -214.167 Dist. restrs. and SS energy: -168.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -2230.976020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.976020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.399052 (E_RNA) where: Base-Base interactions energy: -1371.706 where: short stacking energy: -627.514 Base-Backbone interact. energy: -2.556 local terms energy: -686.136570 where: bonds (distance) C4'-P energy: -116.600 bonds (distance) P-C4' energy: -146.599 flat angles C4'-P-C4' energy: -143.674 flat angles P-C4'-P energy: -103.155 tors. eta vs tors. theta energy: -176.108 Dist. restrs. and SS energy: -170.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -2041.841511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.841511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.614061 (E_RNA) where: Base-Base interactions energy: -1200.491 where: short stacking energy: -599.661 Base-Backbone interact. energy: -2.806 local terms energy: -656.317369 where: bonds (distance) C4'-P energy: -108.076 bonds (distance) P-C4' energy: -142.427 flat angles C4'-P-C4' energy: -146.540 flat angles P-C4'-P energy: -87.730 tors. eta vs tors. theta energy: -171.544 Dist. restrs. and SS energy: -182.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1942.314976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.314976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.465152 (E_RNA) where: Base-Base interactions energy: -1183.576 where: short stacking energy: -535.088 Base-Backbone interact. energy: 0.034 local terms energy: -588.922412 where: bonds (distance) C4'-P energy: -112.542 bonds (distance) P-C4' energy: -132.655 flat angles C4'-P-C4' energy: -134.205 flat angles P-C4'-P energy: -92.416 tors. eta vs tors. theta energy: -117.105 Dist. restrs. and SS energy: -169.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1833.221464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.221464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.173917 (E_RNA) where: Base-Base interactions energy: -1035.557 where: short stacking energy: -508.416 Base-Backbone interact. energy: -2.086 local terms energy: -621.531359 where: bonds (distance) C4'-P energy: -124.004 bonds (distance) P-C4' energy: -131.463 flat angles C4'-P-C4' energy: -137.344 flat angles P-C4'-P energy: -102.859 tors. eta vs tors. theta energy: -125.861 Dist. restrs. and SS energy: -174.048 (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: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1435.217674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.217674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.497121 (E_RNA) where: Base-Base interactions energy: -738.546 where: short stacking energy: -342.698 Base-Backbone interact. energy: -4.339 local terms energy: -511.611960 where: bonds (distance) C4'-P energy: -108.707 bonds (distance) P-C4' energy: -110.108 flat angles C4'-P-C4' energy: -131.976 flat angles P-C4'-P energy: -82.272 tors. eta vs tors. theta energy: -78.550 Dist. restrs. and SS energy: -180.721 (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: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1465.110829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.110829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.345045 (E_RNA) where: Base-Base interactions energy: -756.359 where: short stacking energy: -341.065 Base-Backbone interact. energy: 0.566 local terms energy: -527.552124 where: bonds (distance) C4'-P energy: -126.801 bonds (distance) P-C4' energy: -131.139 flat angles C4'-P-C4' energy: -123.615 flat angles P-C4'-P energy: -89.652 tors. eta vs tors. theta energy: -56.345 Dist. restrs. and SS energy: -181.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1338.498307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.498307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.481347 (E_RNA) where: Base-Base interactions energy: -703.559 where: short stacking energy: -311.114 Base-Backbone interact. energy: 2.120 local terms energy: -458.042210 where: bonds (distance) C4'-P energy: -106.883 bonds (distance) P-C4' energy: -133.055 flat angles C4'-P-C4' energy: -107.256 flat angles P-C4'-P energy: -71.199 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: -179.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1143.212149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.212149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.734500 (E_RNA) where: Base-Base interactions energy: -541.791 where: short stacking energy: -257.467 Base-Backbone interact. energy: 0.685 local terms energy: -426.628490 where: bonds (distance) C4'-P energy: -119.531 bonds (distance) P-C4' energy: -115.428 flat angles C4'-P-C4' energy: -103.552 flat angles P-C4'-P energy: -61.950 tors. eta vs tors. theta energy: -26.168 Dist. restrs. and SS energy: -175.478 (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: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -2483.385226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.385226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.360532 (E_RNA) where: Base-Base interactions energy: -1505.737 where: short stacking energy: -749.728 Base-Backbone interact. energy: -1.527 local terms energy: -802.096145 where: bonds (distance) C4'-P energy: -146.325 bonds (distance) P-C4' energy: -148.030 flat angles C4'-P-C4' energy: -172.254 flat angles P-C4'-P energy: -108.010 tors. eta vs tors. theta energy: -227.477 Dist. restrs. and SS energy: -174.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -2426.283798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.283798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.961499 (E_RNA) where: Base-Base interactions energy: -1484.723 where: short stacking energy: -672.975 Base-Backbone interact. energy: -3.413 local terms energy: -759.825062 where: bonds (distance) C4'-P energy: -137.423 bonds (distance) P-C4' energy: -138.438 flat angles C4'-P-C4' energy: -172.671 flat angles P-C4'-P energy: -98.400 tors. eta vs tors. theta energy: -212.894 Dist. restrs. and SS energy: -178.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -2265.335398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.335398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.098952 (E_RNA) where: Base-Base interactions energy: -1383.276 where: short stacking energy: -635.471 Base-Backbone interact. energy: -0.498 local terms energy: -707.325163 where: bonds (distance) C4'-P energy: -135.086 bonds (distance) P-C4' energy: -127.248 flat angles C4'-P-C4' energy: -157.506 flat angles P-C4'-P energy: -102.593 tors. eta vs tors. theta energy: -184.892 Dist. restrs. and SS energy: -174.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -2027.090639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.090639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.564148 (E_RNA) where: Base-Base interactions energy: -1187.033 where: short stacking energy: -569.106 Base-Backbone interact. energy: 4.488 local terms energy: -671.019194 where: bonds (distance) C4'-P energy: -123.756 bonds (distance) P-C4' energy: -138.704 flat angles C4'-P-C4' energy: -157.880 flat angles P-C4'-P energy: -101.283 tors. eta vs tors. theta energy: -149.397 Dist. restrs. and SS energy: -173.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1945.292062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.292062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.739788 (E_RNA) where: Base-Base interactions energy: -1135.222 where: short stacking energy: -478.946 Base-Backbone interact. energy: -3.944 local terms energy: -631.573544 where: bonds (distance) C4'-P energy: -139.908 bonds (distance) P-C4' energy: -141.671 flat angles C4'-P-C4' energy: -134.487 flat angles P-C4'-P energy: -79.492 tors. eta vs tors. theta energy: -136.015 Dist. restrs. and SS energy: -174.552 (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: 355 Temperature: 1.150000 Total energy: -1763.663434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.663434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.483971 (E_RNA) where: Base-Base interactions energy: -988.426 where: short stacking energy: -480.954 Base-Backbone interact. energy: -1.764 local terms energy: -600.293840 where: bonds (distance) C4'-P energy: -145.817 bonds (distance) P-C4' energy: -122.580 flat angles C4'-P-C4' energy: -123.383 flat angles P-C4'-P energy: -92.046 tors. eta vs tors. theta energy: -116.466 Dist. restrs. and SS energy: -173.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1431.062066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.062066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.469897 (E_RNA) where: Base-Base interactions energy: -758.603 where: short stacking energy: -353.205 Base-Backbone interact. energy: -1.523 local terms energy: -495.343818 where: bonds (distance) C4'-P energy: -95.521 bonds (distance) P-C4' energy: -121.366 flat angles C4'-P-C4' energy: -130.689 flat angles P-C4'-P energy: -84.106 tors. eta vs tors. theta energy: -63.662 Dist. restrs. and SS energy: -175.592 (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: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1410.303945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.303945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.900746 (E_RNA) where: Base-Base interactions energy: -709.293 where: short stacking energy: -336.816 Base-Backbone interact. energy: -1.071 local terms energy: -514.537478 where: bonds (distance) C4'-P energy: -112.561 bonds (distance) P-C4' energy: -123.591 flat angles C4'-P-C4' energy: -130.192 flat angles P-C4'-P energy: -76.102 tors. eta vs tors. theta energy: -72.090 Dist. restrs. and SS energy: -185.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1342.071539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.071539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.268399 (E_RNA) where: Base-Base interactions energy: -711.820 where: short stacking energy: -301.149 Base-Backbone interact. energy: -1.730 local terms energy: -457.717909 where: bonds (distance) C4'-P energy: -108.872 bonds (distance) P-C4' energy: -114.098 flat angles C4'-P-C4' energy: -108.769 flat angles P-C4'-P energy: -84.647 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: -170.803 (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: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1186.846049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.846049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.274850 (E_RNA) where: Base-Base interactions energy: -579.322 where: short stacking energy: -249.618 Base-Backbone interact. energy: -0.141 local terms energy: -420.812121 where: bonds (distance) C4'-P energy: -118.156 bonds (distance) P-C4' energy: -114.608 flat angles C4'-P-C4' energy: -104.337 flat angles P-C4'-P energy: -60.575 tors. eta vs tors. theta energy: -23.136 Dist. restrs. and SS energy: -186.571 (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: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -2498.452554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.452554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.338229 (E_RNA) where: Base-Base interactions energy: -1505.484 where: short stacking energy: -711.012 Base-Backbone interact. energy: 0.410 local terms energy: -815.264168 where: bonds (distance) C4'-P energy: -156.485 bonds (distance) P-C4' energy: -140.030 flat angles C4'-P-C4' energy: -164.743 flat angles P-C4'-P energy: -111.465 tors. eta vs tors. theta energy: -242.542 Dist. restrs. and SS energy: -178.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -2434.965545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.965545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.015911 (E_RNA) where: Base-Base interactions energy: -1494.614 where: short stacking energy: -682.898 Base-Backbone interact. energy: -0.286 local terms energy: -768.116008 where: bonds (distance) C4'-P energy: -132.557 bonds (distance) P-C4' energy: -141.107 flat angles C4'-P-C4' energy: -164.802 flat angles P-C4'-P energy: -111.879 tors. eta vs tors. theta energy: -217.770 Dist. restrs. and SS energy: -171.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -2268.343853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.343853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.398508 (E_RNA) where: Base-Base interactions energy: -1350.417 where: short stacking energy: -642.775 Base-Backbone interact. energy: -0.919 local terms energy: -745.062444 where: bonds (distance) C4'-P energy: -150.639 bonds (distance) P-C4' energy: -131.053 flat angles C4'-P-C4' energy: -171.284 flat angles P-C4'-P energy: -97.078 tors. eta vs tors. theta energy: -195.008 Dist. restrs. and SS energy: -171.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -2067.477135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.477135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.541772 (E_RNA) where: Base-Base interactions energy: -1237.087 where: short stacking energy: -591.703 Base-Backbone interact. energy: -1.305 local terms energy: -652.149596 where: bonds (distance) C4'-P energy: -134.045 bonds (distance) P-C4' energy: -124.277 flat angles C4'-P-C4' energy: -147.677 flat angles P-C4'-P energy: -88.673 tors. eta vs tors. theta energy: -157.477 Dist. restrs. and SS energy: -176.935 (S_DIST_RNA) chem. 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: -1999.869925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.869925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.887574 (E_RNA) where: Base-Base interactions energy: -1189.493 where: short stacking energy: -514.663 Base-Backbone interact. energy: -1.966 local terms energy: -634.428858 where: bonds (distance) C4'-P energy: -140.536 bonds (distance) P-C4' energy: -133.577 flat angles C4'-P-C4' energy: -143.905 flat angles P-C4'-P energy: -71.861 tors. eta vs tors. theta energy: -144.550 Dist. restrs. and SS energy: -173.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1759.015106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.015106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.383995 (E_RNA) where: Base-Base interactions energy: -981.344 where: short stacking energy: -450.504 Base-Backbone interact. energy: 0.624 local terms energy: -599.664593 where: bonds (distance) C4'-P energy: -134.495 bonds (distance) P-C4' energy: -122.412 flat angles C4'-P-C4' energy: -133.727 flat angles P-C4'-P energy: -92.832 tors. eta vs tors. theta energy: -116.198 Dist. restrs. and SS energy: -178.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1436.669017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.669017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.330483 (E_RNA) where: Base-Base interactions energy: -755.887 where: short stacking energy: -353.260 Base-Backbone interact. energy: 1.721 local terms energy: -491.164526 where: bonds (distance) C4'-P energy: -104.977 bonds (distance) P-C4' energy: -133.420 flat angles C4'-P-C4' energy: -146.884 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -69.059 Dist. restrs. and SS energy: -191.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1373.088492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.088492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.627840 (E_RNA) where: Base-Base interactions energy: -705.528 where: short stacking energy: -336.102 Base-Backbone interact. energy: 0.307 local terms energy: -487.407545 where: bonds (distance) C4'-P energy: -127.717 bonds (distance) P-C4' energy: -97.645 flat angles C4'-P-C4' energy: -122.953 flat angles P-C4'-P energy: -86.273 tors. eta vs tors. theta energy: -52.819 Dist. restrs. and SS energy: -180.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1279.790883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.790883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.825846 (E_RNA) where: Base-Base interactions energy: -653.968 where: short stacking energy: -295.948 Base-Backbone interact. energy: 1.310 local terms energy: -453.167944 where: bonds (distance) C4'-P energy: -121.647 bonds (distance) P-C4' energy: -123.470 flat angles C4'-P-C4' energy: -99.893 flat angles P-C4'-P energy: -71.394 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: -173.965 (S_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: 356 Temperature: 1.350000 Total energy: -1216.687212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.687212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.532562 (E_RNA) where: Base-Base interactions energy: -629.720 where: short stacking energy: -291.149 Base-Backbone interact. energy: 3.648 local terms energy: -435.460189 where: bonds (distance) C4'-P energy: -90.817 bonds (distance) P-C4' energy: -123.925 flat angles C4'-P-C4' energy: -121.207 flat angles P-C4'-P energy: -64.316 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: -155.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -2502.809733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.809733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.698973 (E_RNA) where: Base-Base interactions energy: -1535.539 where: short stacking energy: -737.138 Base-Backbone interact. energy: -0.813 local terms energy: -791.346475 where: bonds (distance) C4'-P energy: -133.330 bonds (distance) P-C4' energy: -155.472 flat angles C4'-P-C4' energy: -163.522 flat angles P-C4'-P energy: -93.650 tors. eta vs tors. theta energy: -245.373 Dist. restrs. and SS energy: -175.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -2397.020755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.020755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.679418 (E_RNA) where: Base-Base interactions energy: -1458.544 where: short stacking energy: -681.987 Base-Backbone interact. energy: -1.755 local terms energy: -761.380077 where: bonds (distance) C4'-P energy: -142.994 bonds (distance) P-C4' energy: -148.591 flat angles C4'-P-C4' energy: -157.267 flat angles P-C4'-P energy: -96.440 tors. eta vs tors. theta energy: -216.088 Dist. restrs. and SS energy: -175.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -2259.185961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.185961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.148707 (E_RNA) where: Base-Base interactions energy: -1360.788 where: short stacking energy: -629.037 Base-Backbone interact. energy: -2.339 local terms energy: -726.021720 where: bonds (distance) C4'-P energy: -153.033 bonds (distance) P-C4' energy: -121.938 flat angles C4'-P-C4' energy: -150.759 flat angles P-C4'-P energy: -109.520 tors. eta vs tors. theta energy: -190.772 Dist. restrs. and SS energy: -170.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -2074.361297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.361297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.460221 (E_RNA) where: Base-Base interactions energy: -1211.449 where: short stacking energy: -549.142 Base-Backbone interact. energy: -1.050 local terms energy: -682.961534 where: bonds (distance) C4'-P energy: -142.160 bonds (distance) P-C4' energy: -130.050 flat angles C4'-P-C4' energy: -134.578 flat angles P-C4'-P energy: -98.553 tors. eta vs tors. theta energy: -177.621 Dist. restrs. and SS energy: -178.901 (S_DIST_RNA) chem. 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: -1905.046439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.046439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.060215 (E_RNA) where: Base-Base interactions energy: -1118.672 where: short stacking energy: -484.181 Base-Backbone interact. energy: -2.444 local terms energy: -610.945095 where: bonds (distance) C4'-P energy: -112.999 bonds (distance) P-C4' energy: -129.836 flat angles C4'-P-C4' energy: -140.453 flat angles P-C4'-P energy: -97.998 tors. eta vs tors. theta energy: -129.659 Dist. restrs. and SS energy: -172.986 (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: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1758.752175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.752175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.393062 (E_RNA) where: Base-Base interactions energy: -985.313 where: short stacking energy: -454.698 Base-Backbone interact. energy: 2.208 local terms energy: -596.287792 where: bonds (distance) C4'-P energy: -118.910 bonds (distance) P-C4' energy: -121.464 flat angles C4'-P-C4' energy: -144.889 flat angles P-C4'-P energy: -90.551 tors. eta vs tors. theta energy: -120.474 Dist. restrs. and SS energy: -179.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1505.521625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.521625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.214874 (E_RNA) where: Base-Base interactions energy: -789.321 where: short stacking energy: -399.745 Base-Backbone interact. energy: 0.643 local terms energy: -536.535983 where: bonds (distance) C4'-P energy: -110.679 bonds (distance) P-C4' energy: -136.294 flat angles C4'-P-C4' energy: -133.581 flat angles P-C4'-P energy: -95.464 tors. eta vs tors. theta energy: -60.517 Dist. restrs. and SS energy: -180.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1361.864338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.864338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.878574 (E_RNA) where: Base-Base interactions energy: -724.254 where: short stacking energy: -307.893 Base-Backbone interact. energy: 1.940 local terms energy: -454.564887 where: bonds (distance) C4'-P energy: -108.313 bonds (distance) P-C4' energy: -133.764 flat angles C4'-P-C4' energy: -112.229 flat angles P-C4'-P energy: -64.231 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: -184.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1222.326694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.326694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.882736 (E_RNA) where: Base-Base interactions energy: -597.007 where: short stacking energy: -290.218 Base-Backbone interact. energy: -2.862 local terms energy: -432.013321 where: bonds (distance) C4'-P energy: -114.086 bonds (distance) P-C4' energy: -98.764 flat angles C4'-P-C4' energy: -124.401 flat angles P-C4'-P energy: -69.276 tors. eta vs tors. theta energy: -25.486 Dist. restrs. and SS energy: -190.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1225.177263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.177263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.244201 (E_RNA) where: Base-Base interactions energy: -606.236 where: short stacking energy: -263.562 Base-Backbone interact. energy: -0.484 local terms energy: -433.523904 where: bonds (distance) C4'-P energy: -122.909 bonds (distance) P-C4' energy: -115.482 flat angles C4'-P-C4' energy: -98.358 flat angles P-C4'-P energy: -65.970 tors. eta vs tors. theta energy: -30.805 Dist. restrs. and SS energy: -184.933 (S_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: -2538.688472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.688472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.820934 (E_RNA) where: Base-Base interactions energy: -1532.759 where: short stacking energy: -740.743 Base-Backbone interact. energy: -3.077 local terms energy: -820.985492 where: bonds (distance) C4'-P energy: -157.389 bonds (distance) P-C4' energy: -157.992 flat angles C4'-P-C4' energy: -173.086 flat angles P-C4'-P energy: -110.766 tors. eta vs tors. theta energy: -221.753 Dist. restrs. and SS energy: -181.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -2449.870861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.870861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.563640 (E_RNA) where: Base-Base interactions energy: -1519.911 where: short stacking energy: -711.139 Base-Backbone interact. energy: -1.559 local terms energy: -749.093725 where: bonds (distance) C4'-P energy: -133.176 bonds (distance) P-C4' energy: -134.514 flat angles C4'-P-C4' energy: -163.576 flat angles P-C4'-P energy: -98.178 tors. eta vs tors. theta energy: -219.650 Dist. restrs. and SS energy: -179.307 (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: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -2252.423948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.423948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.150561 (E_RNA) where: Base-Base interactions energy: -1388.050 where: short stacking energy: -617.415 Base-Backbone interact. energy: -3.059 local terms energy: -689.041872 where: bonds (distance) C4'-P energy: -134.304 bonds (distance) P-C4' energy: -119.771 flat angles C4'-P-C4' energy: -146.648 flat angles P-C4'-P energy: -111.318 tors. eta vs tors. theta energy: -177.001 Dist. restrs. and SS energy: -172.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -2062.967859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.967859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.112416 (E_RNA) where: Base-Base interactions energy: -1245.294 where: short stacking energy: -565.897 Base-Backbone interact. energy: -2.299 local terms energy: -640.519402 where: bonds (distance) C4'-P energy: -115.673 bonds (distance) P-C4' energy: -144.425 flat angles C4'-P-C4' energy: -148.373 flat angles P-C4'-P energy: -81.119 tors. eta vs tors. theta energy: -150.930 Dist. restrs. and SS energy: -174.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1921.343879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.343879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.473956 (E_RNA) where: Base-Base interactions energy: -1142.426 where: short stacking energy: -510.433 Base-Backbone interact. energy: 2.122 local terms energy: -602.170424 where: bonds (distance) C4'-P energy: -106.028 bonds (distance) P-C4' energy: -125.464 flat angles C4'-P-C4' energy: -155.098 flat angles P-C4'-P energy: -84.223 tors. eta vs tors. theta energy: -131.358 Dist. restrs. and SS energy: -178.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1799.262129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.262129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.065365 (E_RNA) where: Base-Base interactions energy: -1008.529 where: short stacking energy: -478.241 Base-Backbone interact. energy: 0.234 local terms energy: -610.770130 where: bonds (distance) C4'-P energy: -148.758 bonds (distance) P-C4' energy: -133.444 flat angles C4'-P-C4' energy: -126.331 flat angles P-C4'-P energy: -81.771 tors. eta vs tors. theta energy: -120.467 Dist. restrs. and SS energy: -180.197 (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: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1505.336145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.336145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.822147 (E_RNA) where: Base-Base interactions energy: -805.586 where: short stacking energy: -372.202 Base-Backbone interact. energy: -3.780 local terms energy: -503.455908 where: bonds (distance) C4'-P energy: -115.325 bonds (distance) P-C4' energy: -108.808 flat angles C4'-P-C4' energy: -127.403 flat angles P-C4'-P energy: -89.474 tors. eta vs tors. theta energy: -62.446 Dist. restrs. and SS energy: -192.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1448.327752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.327752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.358248 (E_RNA) where: Base-Base interactions energy: -768.152 where: short stacking energy: -350.755 Base-Backbone interact. energy: -1.535 local terms energy: -497.671201 where: bonds (distance) C4'-P energy: -111.819 bonds (distance) P-C4' energy: -106.764 flat angles C4'-P-C4' energy: -120.338 flat angles P-C4'-P energy: -82.662 tors. eta vs tors. theta energy: -76.088 Dist. restrs. and SS energy: -180.970 (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: 358 Temperature: 1.300000 Total energy: -1258.959413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.959413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.655947 (E_RNA) where: Base-Base interactions energy: -642.135 where: short stacking energy: -306.162 Base-Backbone interact. energy: 6.826 local terms energy: -439.346210 where: bonds (distance) C4'-P energy: -112.258 bonds (distance) P-C4' energy: -102.708 flat angles C4'-P-C4' energy: -112.662 flat angles P-C4'-P energy: -76.641 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: -184.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1197.920606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.920606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.222317 (E_RNA) where: Base-Base interactions energy: -560.281 where: short stacking energy: -242.808 Base-Backbone interact. energy: 1.125 local terms energy: -452.066845 where: bonds (distance) C4'-P energy: -125.495 bonds (distance) P-C4' energy: -131.582 flat angles C4'-P-C4' energy: -117.361 flat angles P-C4'-P energy: -68.106 tors. eta vs tors. theta energy: -9.523 Dist. restrs. and SS energy: -186.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -2543.054895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.054895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.504399 (E_RNA) where: Base-Base interactions energy: -1541.685 where: short stacking energy: -716.560 Base-Backbone interact. energy: 0.998 local terms energy: -828.817811 where: bonds (distance) C4'-P energy: -153.753 bonds (distance) P-C4' energy: -169.584 flat angles C4'-P-C4' energy: -164.994 flat angles P-C4'-P energy: -109.887 tors. eta vs tors. theta energy: -230.599 Dist. restrs. and SS energy: -173.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -2390.173445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.173445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.208033 (E_RNA) where: Base-Base interactions energy: -1443.583 where: short stacking energy: -678.442 Base-Backbone interact. energy: 5.555 local terms energy: -777.179420 where: bonds (distance) C4'-P energy: -135.777 bonds (distance) P-C4' energy: -143.139 flat angles C4'-P-C4' energy: -165.393 flat angles P-C4'-P energy: -110.629 tors. eta vs tors. theta energy: -222.242 Dist. restrs. and SS energy: -174.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -2255.914399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.914399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.895038 (E_RNA) where: Base-Base interactions energy: -1369.970 where: short stacking energy: -636.850 Base-Backbone interact. energy: 3.906 local terms energy: -710.830917 where: bonds (distance) C4'-P energy: -129.891 bonds (distance) P-C4' energy: -146.806 flat angles C4'-P-C4' energy: -159.427 flat angles P-C4'-P energy: -87.803 tors. eta vs tors. theta energy: -186.904 Dist. restrs. and SS energy: -179.019 (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: 359 Temperature: 1.050000 Total energy: -2045.922066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.922066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.221055 (E_RNA) where: Base-Base interactions energy: -1176.119 where: short stacking energy: -550.777 Base-Backbone interact. energy: 0.696 local terms energy: -692.798713 where: bonds (distance) C4'-P energy: -130.552 bonds (distance) P-C4' energy: -145.984 flat angles C4'-P-C4' energy: -161.108 flat angles P-C4'-P energy: -95.972 tors. eta vs tors. theta energy: -159.183 Dist. restrs. and SS energy: -177.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1917.363127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.363127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.857185 (E_RNA) where: Base-Base interactions energy: -1131.843 where: short stacking energy: -488.109 Base-Backbone interact. energy: -0.537 local terms energy: -617.476394 where: bonds (distance) C4'-P energy: -117.434 bonds (distance) P-C4' energy: -134.603 flat angles C4'-P-C4' energy: -139.646 flat angles P-C4'-P energy: -99.348 tors. eta vs tors. theta energy: -126.444 Dist. restrs. and SS energy: -167.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1763.682194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.682194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.261079 (E_RNA) where: Base-Base interactions energy: -980.454 where: short stacking energy: -477.478 Base-Backbone interact. energy: -3.199 local terms energy: -600.608479 where: bonds (distance) C4'-P energy: -122.587 bonds (distance) P-C4' energy: -120.973 flat angles C4'-P-C4' energy: -121.387 flat angles P-C4'-P energy: -106.012 tors. eta vs tors. theta energy: -129.649 Dist. restrs. and SS energy: -179.421 (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: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1506.807448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.807448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.819295 (E_RNA) where: Base-Base interactions energy: -812.947 where: short stacking energy: -390.365 Base-Backbone interact. energy: -0.891 local terms energy: -513.981273 where: bonds (distance) C4'-P energy: -113.155 bonds (distance) P-C4' energy: -137.100 flat angles C4'-P-C4' energy: -119.446 flat angles P-C4'-P energy: -70.766 tors. eta vs tors. theta energy: -73.514 Dist. restrs. and SS energy: -178.988 (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: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1440.032897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.032897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.130175 (E_RNA) where: Base-Base interactions energy: -786.287 where: short stacking energy: -353.646 Base-Backbone interact. energy: 3.631 local terms energy: -472.473939 where: bonds (distance) C4'-P energy: -105.199 bonds (distance) P-C4' energy: -121.310 flat angles C4'-P-C4' energy: -129.509 flat angles P-C4'-P energy: -65.150 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: -184.903 (S_DIST_RNA) chem. 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: -1243.386128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.386128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.501257 (E_RNA) where: Base-Base interactions energy: -620.610 where: short stacking energy: -293.939 Base-Backbone interact. energy: 3.251 local terms energy: -449.142325 where: bonds (distance) C4'-P energy: -115.641 bonds (distance) P-C4' energy: -127.805 flat angles C4'-P-C4' energy: -103.891 flat angles P-C4'-P energy: -59.001 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: -176.885 (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: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1280.061786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.061786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.727681 (E_RNA) where: Base-Base interactions energy: -644.536 where: short stacking energy: -308.270 Base-Backbone interact. energy: -2.178 local terms energy: -467.013580 where: bonds (distance) C4'-P energy: -125.162 bonds (distance) P-C4' energy: -104.770 flat angles C4'-P-C4' energy: -104.575 flat angles P-C4'-P energy: -66.147 tors. eta vs tors. theta energy: -66.359 Dist. restrs. and SS energy: -166.334 (S_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: 360 Temperature: 0.900000 Total energy: -2499.504195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.504195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.869586 (E_RNA) where: Base-Base interactions energy: -1510.038 where: short stacking energy: -728.087 Base-Backbone interact. energy: -0.781 local terms energy: -814.050538 where: bonds (distance) C4'-P energy: -150.450 bonds (distance) P-C4' energy: -144.876 flat angles C4'-P-C4' energy: -177.065 flat angles P-C4'-P energy: -112.087 tors. eta vs tors. theta energy: -229.572 Dist. restrs. and SS energy: -174.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -2404.858170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.858170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.742745 (E_RNA) where: Base-Base interactions energy: -1465.487 where: short stacking energy: -686.365 Base-Backbone interact. energy: -1.388 local terms energy: -765.867902 where: bonds (distance) C4'-P energy: -132.949 bonds (distance) P-C4' energy: -147.140 flat angles C4'-P-C4' energy: -164.141 flat angles P-C4'-P energy: -119.233 tors. eta vs tors. theta energy: -202.405 Dist. restrs. and SS energy: -172.115 (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: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -2271.819682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.819682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.527210 (E_RNA) where: Base-Base interactions energy: -1357.253 where: short stacking energy: -614.004 Base-Backbone interact. energy: -1.558 local terms energy: -736.715736 where: bonds (distance) C4'-P energy: -130.146 bonds (distance) P-C4' energy: -155.249 flat angles C4'-P-C4' energy: -149.034 flat angles P-C4'-P energy: -112.263 tors. eta vs tors. theta energy: -190.023 Dist. restrs. and SS energy: -176.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -2101.991537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.991537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.116299 (E_RNA) where: Base-Base interactions energy: -1258.388 where: short stacking energy: -599.282 Base-Backbone interact. energy: 2.264 local terms energy: -674.992400 where: bonds (distance) C4'-P energy: -126.275 bonds (distance) P-C4' energy: -122.157 flat angles C4'-P-C4' energy: -153.428 flat angles P-C4'-P energy: -95.714 tors. eta vs tors. theta energy: -177.418 Dist. restrs. and SS energy: -170.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1942.680307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.680307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.254865 (E_RNA) where: Base-Base interactions energy: -1166.390 where: short stacking energy: -530.157 Base-Backbone interact. energy: 0.385 local terms energy: -604.249652 where: bonds (distance) C4'-P energy: -131.012 bonds (distance) P-C4' energy: -122.752 flat angles C4'-P-C4' energy: -132.724 flat angles P-C4'-P energy: -87.288 tors. eta vs tors. theta energy: -130.474 Dist. restrs. and SS energy: -172.425 (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: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1746.518822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.518822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.096234 (E_RNA) where: Base-Base interactions energy: -975.201 where: short stacking energy: -474.990 Base-Backbone interact. energy: -2.990 local terms energy: -588.905390 where: bonds (distance) C4'-P energy: -117.667 bonds (distance) P-C4' energy: -124.632 flat angles C4'-P-C4' energy: -127.143 flat angles P-C4'-P energy: -89.367 tors. eta vs tors. theta energy: -130.097 Dist. restrs. and SS energy: -179.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1469.610558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.610558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.769594 (E_RNA) where: Base-Base interactions energy: -779.254 where: short stacking energy: -368.926 Base-Backbone interact. energy: -2.517 local terms energy: -505.999209 where: bonds (distance) C4'-P energy: -123.817 bonds (distance) P-C4' energy: -111.407 flat angles C4'-P-C4' energy: -119.968 flat angles P-C4'-P energy: -80.036 tors. eta vs tors. theta energy: -70.771 Dist. restrs. and SS energy: -181.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1367.342701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.342701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.092573 (E_RNA) where: Base-Base interactions energy: -706.338 where: short stacking energy: -320.326 Base-Backbone interact. energy: 0.327 local terms energy: -478.080982 where: bonds (distance) C4'-P energy: -121.948 bonds (distance) P-C4' energy: -99.174 flat angles C4'-P-C4' energy: -119.086 flat angles P-C4'-P energy: -81.549 tors. eta vs tors. theta energy: -56.323 Dist. restrs. and SS energy: -183.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1223.666382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.666382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.219966 (E_RNA) where: Base-Base interactions energy: -639.408 where: short stacking energy: -301.716 Base-Backbone interact. energy: 2.983 local terms energy: -409.794733 where: bonds (distance) C4'-P energy: -111.086 bonds (distance) P-C4' energy: -117.825 flat angles C4'-P-C4' energy: -99.964 flat angles P-C4'-P energy: -64.097 tors. eta vs tors. theta energy: -16.824 Dist. restrs. and SS energy: -177.446 (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: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1223.807870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.807870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.998492 (E_RNA) where: Base-Base interactions energy: -643.395 where: short stacking energy: -288.591 Base-Backbone interact. energy: 5.630 local terms energy: -418.233637 where: bonds (distance) C4'-P energy: -125.100 bonds (distance) P-C4' energy: -97.194 flat angles C4'-P-C4' energy: -101.456 flat angles P-C4'-P energy: -71.457 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: -167.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -2481.090822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.090822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.288147 (E_RNA) where: Base-Base interactions energy: -1504.476 where: short stacking energy: -755.069 Base-Backbone interact. energy: -1.588 local terms energy: -793.225003 where: bonds (distance) C4'-P energy: -142.346 bonds (distance) P-C4' energy: -146.297 flat angles C4'-P-C4' energy: -168.850 flat angles P-C4'-P energy: -104.317 tors. eta vs tors. theta energy: -231.414 Dist. restrs. and SS energy: -181.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -2402.421043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.421043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.613309 (E_RNA) where: Base-Base interactions energy: -1450.593 where: short stacking energy: -699.976 Base-Backbone interact. energy: -1.920 local terms energy: -781.100388 where: bonds (distance) C4'-P energy: -141.460 bonds (distance) P-C4' energy: -149.026 flat angles C4'-P-C4' energy: -164.449 flat angles P-C4'-P energy: -109.406 tors. eta vs tors. theta energy: -216.759 Dist. restrs. and SS energy: -168.808 (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: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -2256.926645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.926645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.431118 (E_RNA) where: Base-Base interactions energy: -1351.735 where: short stacking energy: -659.229 Base-Backbone interact. energy: -1.278 local terms energy: -738.417650 where: bonds (distance) C4'-P energy: -140.490 bonds (distance) P-C4' energy: -135.436 flat angles C4'-P-C4' energy: -151.479 flat angles P-C4'-P energy: -109.657 tors. eta vs tors. theta energy: -201.356 Dist. restrs. and SS energy: -165.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -2026.023682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.023682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.422027 (E_RNA) where: Base-Base interactions energy: -1222.932 where: short stacking energy: -534.581 Base-Backbone interact. energy: -0.400 local terms energy: -634.090728 where: bonds (distance) C4'-P energy: -136.028 bonds (distance) P-C4' energy: -122.964 flat angles C4'-P-C4' energy: -149.429 flat angles P-C4'-P energy: -96.724 tors. eta vs tors. theta energy: -128.946 Dist. restrs. and SS energy: -168.602 (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: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -2065.225961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.225961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.803477 (E_RNA) where: Base-Base interactions energy: -1231.896 where: short stacking energy: -577.037 Base-Backbone interact. energy: 0.602 local terms energy: -658.510156 where: bonds (distance) C4'-P energy: -136.413 bonds (distance) P-C4' energy: -132.942 flat angles C4'-P-C4' energy: -136.855 flat angles P-C4'-P energy: -92.484 tors. eta vs tors. theta energy: -159.816 Dist. restrs. and SS energy: -175.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1799.130611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.130611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.743208 (E_RNA) where: Base-Base interactions energy: -995.932 where: short stacking energy: -477.679 Base-Backbone interact. energy: 0.460 local terms energy: -629.271117 where: bonds (distance) C4'-P energy: -112.446 bonds (distance) P-C4' energy: -142.631 flat angles C4'-P-C4' energy: -150.822 flat angles P-C4'-P energy: -84.100 tors. eta vs tors. theta energy: -139.272 Dist. restrs. and SS energy: -174.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1496.061808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.061808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.311001 (E_RNA) where: Base-Base interactions energy: -813.410 where: short stacking energy: -385.714 Base-Backbone interact. energy: -2.143 local terms energy: -504.757857 where: bonds (distance) C4'-P energy: -101.271 bonds (distance) P-C4' energy: -123.782 flat angles C4'-P-C4' energy: -132.626 flat angles P-C4'-P energy: -79.956 tors. eta vs tors. theta energy: -67.123 Dist. restrs. and SS energy: -175.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1355.337210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.337210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.688998 (E_RNA) where: Base-Base interactions energy: -695.165 where: short stacking energy: -352.383 Base-Backbone interact. energy: 1.460 local terms energy: -476.983674 where: bonds (distance) C4'-P energy: -116.360 bonds (distance) P-C4' energy: -129.560 flat angles C4'-P-C4' energy: -89.292 flat angles P-C4'-P energy: -80.097 tors. eta vs tors. theta energy: -61.675 Dist. restrs. and SS energy: -184.648 (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: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1252.535600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.535600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.542963 (E_RNA) where: Base-Base interactions energy: -656.522 where: short stacking energy: -314.360 Base-Backbone interact. energy: 3.808 local terms energy: -427.829747 where: bonds (distance) C4'-P energy: -96.862 bonds (distance) P-C4' energy: -127.513 flat angles C4'-P-C4' energy: -107.300 flat angles P-C4'-P energy: -61.627 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: -171.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1230.147645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.147645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.536111 (E_RNA) where: Base-Base interactions energy: -628.076 where: short stacking energy: -280.161 Base-Backbone interact. energy: 2.599 local terms energy: -435.059364 where: bonds (distance) C4'-P energy: -134.243 bonds (distance) P-C4' energy: -110.072 flat angles C4'-P-C4' energy: -86.842 flat angles P-C4'-P energy: -67.189 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: -169.612 (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: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -2503.124174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.124174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.194346 (E_RNA) where: Base-Base interactions energy: -1541.763 where: short stacking energy: -745.940 Base-Backbone interact. energy: -4.649 local terms energy: -780.781976 where: bonds (distance) C4'-P energy: -141.097 bonds (distance) P-C4' energy: -138.035 flat angles C4'-P-C4' energy: -148.912 flat angles P-C4'-P energy: -109.181 tors. eta vs tors. theta energy: -243.557 Dist. restrs. and SS energy: -175.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -2418.644008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.644008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.510467 (E_RNA) where: Base-Base interactions energy: -1465.290 where: short stacking energy: -684.087 Base-Backbone interact. energy: -0.295 local terms energy: -783.925749 where: bonds (distance) C4'-P energy: -145.450 bonds (distance) P-C4' energy: -139.704 flat angles C4'-P-C4' energy: -169.488 flat angles P-C4'-P energy: -107.233 tors. eta vs tors. theta energy: -222.051 Dist. restrs. and SS energy: -169.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -2259.534849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.534849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.802524 (E_RNA) where: Base-Base interactions energy: -1339.888 where: short stacking energy: -633.532 Base-Backbone interact. energy: -1.525 local terms energy: -750.389134 where: bonds (distance) C4'-P energy: -146.206 bonds (distance) P-C4' energy: -154.574 flat angles C4'-P-C4' energy: -168.007 flat angles P-C4'-P energy: -90.786 tors. eta vs tors. theta energy: -190.817 Dist. restrs. and SS energy: -167.732 (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: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -2078.768012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.768012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.831514 (E_RNA) where: Base-Base interactions energy: -1238.496 where: short stacking energy: -563.402 Base-Backbone interact. energy: -1.447 local terms energy: -664.888454 where: bonds (distance) C4'-P energy: -118.640 bonds (distance) P-C4' energy: -134.996 flat angles C4'-P-C4' energy: -139.895 flat angles P-C4'-P energy: -107.943 tors. eta vs tors. theta energy: -163.414 Dist. restrs. and SS energy: -173.936 (S_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: 362 Temperature: 1.100000 Total energy: -1942.365291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.365291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.931737 (E_RNA) where: Base-Base interactions energy: -1168.047 where: short stacking energy: -525.962 Base-Backbone interact. energy: 0.823 local terms energy: -599.707156 where: bonds (distance) C4'-P energy: -106.781 bonds (distance) P-C4' energy: -133.525 flat angles C4'-P-C4' energy: -128.474 flat angles P-C4'-P energy: -88.882 tors. eta vs tors. theta energy: -142.045 Dist. restrs. and SS energy: -175.434 (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: 362 Temperature: 1.150000 Total energy: -1825.866794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.866794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.613429 (E_RNA) where: Base-Base interactions energy: -1027.928 where: short stacking energy: -498.138 Base-Backbone interact. energy: -2.970 local terms energy: -615.715478 where: bonds (distance) C4'-P energy: -122.021 bonds (distance) P-C4' energy: -132.761 flat angles C4'-P-C4' energy: -143.371 flat angles P-C4'-P energy: -84.750 tors. eta vs tors. theta energy: -132.812 Dist. restrs. and SS energy: -179.253 (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: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1537.664849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.664849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.819150 (E_RNA) where: Base-Base interactions energy: -832.934 where: short stacking energy: -375.879 Base-Backbone interact. energy: -4.563 local terms energy: -524.321891 where: bonds (distance) C4'-P energy: -117.302 bonds (distance) P-C4' energy: -124.801 flat angles C4'-P-C4' energy: -134.213 flat angles P-C4'-P energy: -74.863 tors. eta vs tors. theta energy: -73.143 Dist. restrs. and SS energy: -175.846 (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: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1359.376890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.376890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.824007 (E_RNA) where: Base-Base interactions energy: -700.691 where: short stacking energy: -352.903 Base-Backbone interact. energy: -2.078 local terms energy: -487.055080 where: bonds (distance) C4'-P energy: -115.500 bonds (distance) P-C4' energy: -118.019 flat angles C4'-P-C4' energy: -114.738 flat angles P-C4'-P energy: -61.702 tors. eta vs tors. theta energy: -77.095 Dist. restrs. and SS energy: -169.553 (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: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1269.212980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.212980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.489779 (E_RNA) where: Base-Base interactions energy: -664.494 where: short stacking energy: -301.645 Base-Backbone interact. energy: 13.640 local terms energy: -427.635301 where: bonds (distance) C4'-P energy: -83.477 bonds (distance) P-C4' energy: -126.338 flat angles C4'-P-C4' energy: -114.619 flat angles P-C4'-P energy: -69.933 tors. eta vs tors. theta energy: -33.268 Dist. restrs. and SS energy: -190.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1216.923723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.923723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.658116 (E_RNA) where: Base-Base interactions energy: -629.096 where: short stacking energy: -295.573 Base-Backbone interact. energy: -3.706 local terms energy: -406.855755 where: bonds (distance) C4'-P energy: -100.724 bonds (distance) P-C4' energy: -121.405 flat angles C4'-P-C4' energy: -111.379 flat angles P-C4'-P energy: -47.512 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: -177.266 (S_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: -2525.116478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.116478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.928628 (E_RNA) where: Base-Base interactions energy: -1542.726 where: short stacking energy: -771.222 Base-Backbone interact. energy: -1.756 local terms energy: -808.446665 where: bonds (distance) C4'-P energy: -152.039 bonds (distance) P-C4' energy: -140.377 flat angles C4'-P-C4' energy: -166.929 flat angles P-C4'-P energy: -110.095 tors. eta vs tors. theta energy: -239.007 Dist. restrs. and SS energy: -172.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -2410.134051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.134051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.433204 (E_RNA) where: Base-Base interactions energy: -1455.364 where: short stacking energy: -706.102 Base-Backbone interact. energy: -2.171 local terms energy: -780.897772 where: bonds (distance) C4'-P energy: -144.340 bonds (distance) P-C4' energy: -134.869 flat angles C4'-P-C4' energy: -166.983 flat angles P-C4'-P energy: -115.496 tors. eta vs tors. theta energy: -219.209 Dist. restrs. and SS energy: -171.701 (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: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -2299.795809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.795809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.629717 (E_RNA) where: Base-Base interactions energy: -1384.022 where: short stacking energy: -663.264 Base-Backbone interact. energy: -1.999 local terms energy: -747.609283 where: bonds (distance) C4'-P energy: -125.479 bonds (distance) P-C4' energy: -146.481 flat angles C4'-P-C4' energy: -168.829 flat angles P-C4'-P energy: -102.388 tors. eta vs tors. theta energy: -204.432 Dist. restrs. and SS energy: -166.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -2066.686470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.686470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.949243 (E_RNA) where: Base-Base interactions energy: -1224.057 where: short stacking energy: -552.017 Base-Backbone interact. energy: -1.754 local terms energy: -671.137750 where: bonds (distance) C4'-P energy: -142.336 bonds (distance) P-C4' energy: -132.114 flat angles C4'-P-C4' energy: -156.355 flat angles P-C4'-P energy: -77.893 tors. eta vs tors. theta energy: -162.440 Dist. restrs. and SS energy: -169.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1974.033012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.033012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.305416 (E_RNA) where: Base-Base interactions energy: -1163.347 where: short stacking energy: -531.235 Base-Backbone interact. energy: -2.745 local terms energy: -640.213343 where: bonds (distance) C4'-P energy: -134.818 bonds (distance) P-C4' energy: -140.856 flat angles C4'-P-C4' energy: -135.538 flat angles P-C4'-P energy: -98.216 tors. eta vs tors. theta energy: -130.785 Dist. restrs. and SS energy: -167.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1807.704043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.704043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.514709 (E_RNA) where: Base-Base interactions energy: -987.418 where: short stacking energy: -479.819 Base-Backbone interact. energy: 1.126 local terms energy: -646.222184 where: bonds (distance) C4'-P energy: -123.829 bonds (distance) P-C4' energy: -141.062 flat angles C4'-P-C4' energy: -149.826 flat angles P-C4'-P energy: -104.307 tors. eta vs tors. theta energy: -127.197 Dist. restrs. and SS energy: -175.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1593.793336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.793336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.512703 (E_RNA) where: Base-Base interactions energy: -883.906 where: short stacking energy: -396.652 Base-Backbone interact. energy: -3.275 local terms energy: -526.331238 where: bonds (distance) C4'-P energy: -124.956 bonds (distance) P-C4' energy: -139.420 flat angles C4'-P-C4' energy: -116.585 flat angles P-C4'-P energy: -77.423 tors. eta vs tors. theta energy: -67.947 Dist. restrs. and SS energy: -180.281 (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: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1348.580894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.580894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.874988 (E_RNA) where: Base-Base interactions energy: -678.348 where: short stacking energy: -321.406 Base-Backbone interact. energy: 1.508 local terms energy: -479.035160 where: bonds (distance) C4'-P energy: -123.881 bonds (distance) P-C4' energy: -124.962 flat angles C4'-P-C4' energy: -112.210 flat angles P-C4'-P energy: -63.082 tors. eta vs tors. theta energy: -54.900 Dist. restrs. and SS energy: -192.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1269.753640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.753640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.872253 (E_RNA) where: Base-Base interactions energy: -644.431 where: short stacking energy: -319.932 Base-Backbone interact. energy: -1.363 local terms energy: -450.078245 where: bonds (distance) C4'-P energy: -101.119 bonds (distance) P-C4' energy: -124.483 flat angles C4'-P-C4' energy: -97.848 flat angles P-C4'-P energy: -86.399 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: -173.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1227.685809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.685809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.779112 (E_RNA) where: Base-Base interactions energy: -614.677 where: short stacking energy: -286.033 Base-Backbone interact. energy: -1.102 local terms energy: -443.000847 where: bonds (distance) C4'-P energy: -126.621 bonds (distance) P-C4' energy: -115.270 flat angles C4'-P-C4' energy: -113.655 flat angles P-C4'-P energy: -60.402 tors. eta vs tors. theta energy: -27.052 Dist. restrs. and SS energy: -168.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -2496.944218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.944218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.370104 (E_RNA) where: Base-Base interactions energy: -1525.188 where: short stacking energy: -739.046 Base-Backbone interact. energy: -0.061 local terms energy: -798.121554 where: bonds (distance) C4'-P energy: -145.522 bonds (distance) P-C4' energy: -151.631 flat angles C4'-P-C4' energy: -166.893 flat angles P-C4'-P energy: -103.098 tors. eta vs tors. theta energy: -230.978 Dist. restrs. and SS energy: -173.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -2388.194890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.194890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.652012 (E_RNA) where: Base-Base interactions energy: -1450.171 where: short stacking energy: -672.586 Base-Backbone interact. energy: 1.121 local terms energy: -760.602419 where: bonds (distance) C4'-P energy: -136.594 bonds (distance) P-C4' energy: -143.478 flat angles C4'-P-C4' energy: -166.133 flat angles P-C4'-P energy: -112.490 tors. eta vs tors. theta energy: -201.907 Dist. restrs. and SS energy: -178.543 (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: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -2306.265580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.265580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.700769 (E_RNA) where: Base-Base interactions energy: -1382.682 where: short stacking energy: -683.415 Base-Backbone interact. energy: -2.502 local terms energy: -750.517009 where: bonds (distance) C4'-P energy: -138.960 bonds (distance) P-C4' energy: -151.087 flat angles C4'-P-C4' energy: -154.928 flat angles P-C4'-P energy: -105.963 tors. eta vs tors. theta energy: -199.579 Dist. restrs. and SS energy: -170.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -2076.225542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.225542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.462978 (E_RNA) where: Base-Base interactions energy: -1233.683 where: short stacking energy: -583.777 Base-Backbone interact. energy: -3.112 local terms energy: -665.667557 where: bonds (distance) C4'-P energy: -128.608 bonds (distance) P-C4' energy: -140.497 flat angles C4'-P-C4' energy: -137.822 flat angles P-C4'-P energy: -95.287 tors. eta vs tors. theta energy: -163.454 Dist. restrs. and SS energy: -173.763 (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: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1965.794780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.794780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.724930 (E_RNA) where: Base-Base interactions energy: -1147.188 where: short stacking energy: -525.242 Base-Backbone interact. energy: 1.534 local terms energy: -651.070883 where: bonds (distance) C4'-P energy: -129.061 bonds (distance) P-C4' energy: -144.634 flat angles C4'-P-C4' energy: -136.365 flat angles P-C4'-P energy: -90.874 tors. eta vs tors. theta energy: -150.136 Dist. restrs. and SS energy: -169.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1817.646176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.646176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.132836 (E_RNA) where: Base-Base interactions energy: -1031.229 where: short stacking energy: -515.926 Base-Backbone interact. energy: 0.444 local terms energy: -605.347677 where: bonds (distance) C4'-P energy: -115.701 bonds (distance) P-C4' energy: -122.693 flat angles C4'-P-C4' energy: -128.623 flat angles P-C4'-P energy: -97.425 tors. eta vs tors. theta energy: -140.904 Dist. restrs. and SS energy: -181.513 (S_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: 364 Temperature: 1.200000 Total energy: -1572.236990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.236990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.022710 (E_RNA) where: Base-Base interactions energy: -839.514 where: short stacking energy: -384.568 Base-Backbone interact. energy: 2.070 local terms energy: -552.578952 where: bonds (distance) C4'-P energy: -124.939 bonds (distance) P-C4' energy: -122.586 flat angles C4'-P-C4' energy: -139.474 flat angles P-C4'-P energy: -77.681 tors. eta vs tors. theta energy: -87.899 Dist. restrs. and SS energy: -182.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1346.952421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.952421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.075351 (E_RNA) where: Base-Base interactions energy: -678.682 where: short stacking energy: -337.480 Base-Backbone interact. energy: -2.982 local terms energy: -487.410645 where: bonds (distance) C4'-P energy: -114.196 bonds (distance) P-C4' energy: -122.347 flat angles C4'-P-C4' energy: -128.590 flat angles P-C4'-P energy: -69.203 tors. eta vs tors. theta energy: -53.075 Dist. restrs. and SS energy: -177.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1201.558487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.558487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.696807 (E_RNA) where: Base-Base interactions energy: -596.301 where: short stacking energy: -268.060 Base-Backbone interact. energy: 4.003 local terms energy: -429.398919 where: bonds (distance) C4'-P energy: -105.774 bonds (distance) P-C4' energy: -113.574 flat angles C4'-P-C4' energy: -124.041 flat angles P-C4'-P energy: -74.147 tors. eta vs tors. theta energy: -11.863 Dist. restrs. and SS energy: -179.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1220.571615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.571615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.864300 (E_RNA) where: Base-Base interactions energy: -635.064 where: short stacking energy: -272.274 Base-Backbone interact. energy: -0.288 local terms energy: -416.512321 where: bonds (distance) C4'-P energy: -100.720 bonds (distance) P-C4' energy: -126.440 flat angles C4'-P-C4' energy: -108.148 flat angles P-C4'-P energy: -64.705 tors. eta vs tors. theta energy: -16.500 Dist. restrs. and SS energy: -168.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -2525.486165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.486165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.446929 (E_RNA) where: Base-Base interactions energy: -1536.440 where: short stacking energy: -743.273 Base-Backbone interact. energy: -2.283 local terms energy: -811.723687 where: bonds (distance) C4'-P energy: -150.550 bonds (distance) P-C4' energy: -150.608 flat angles C4'-P-C4' energy: -168.908 flat angles P-C4'-P energy: -110.826 tors. eta vs tors. theta energy: -230.831 Dist. restrs. and SS energy: -175.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -2395.563250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.563250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.437713 (E_RNA) where: Base-Base interactions energy: -1445.807 where: short stacking energy: -703.524 Base-Backbone interact. energy: -2.043 local terms energy: -772.587478 where: bonds (distance) C4'-P energy: -129.746 bonds (distance) P-C4' energy: -146.587 flat angles C4'-P-C4' energy: -160.121 flat angles P-C4'-P energy: -114.513 tors. eta vs tors. theta energy: -221.620 Dist. restrs. and SS energy: -175.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -2316.286205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.286205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.851313 (E_RNA) where: Base-Base interactions energy: -1399.601 where: short stacking energy: -658.736 Base-Backbone interact. energy: -0.314 local terms energy: -747.936747 where: bonds (distance) C4'-P energy: -146.602 bonds (distance) P-C4' energy: -112.380 flat angles C4'-P-C4' energy: -161.567 flat angles P-C4'-P energy: -114.097 tors. eta vs tors. theta energy: -213.291 Dist. restrs. and SS energy: -168.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -2024.023602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.023602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.364853 (E_RNA) where: Base-Base interactions energy: -1227.016 where: short stacking energy: -525.106 Base-Backbone interact. energy: -4.045 local terms energy: -616.303208 where: bonds (distance) C4'-P energy: -124.305 bonds (distance) P-C4' energy: -134.049 flat angles C4'-P-C4' energy: -129.268 flat angles P-C4'-P energy: -89.408 tors. eta vs tors. theta energy: -139.273 Dist. restrs. and SS energy: -176.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -2014.206565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.206565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.619370 (E_RNA) where: Base-Base interactions energy: -1195.986 where: short stacking energy: -538.076 Base-Backbone interact. energy: 0.103 local terms energy: -648.736296 where: bonds (distance) C4'-P energy: -116.370 bonds (distance) P-C4' energy: -145.320 flat angles C4'-P-C4' energy: -144.491 flat angles P-C4'-P energy: -93.079 tors. eta vs tors. theta energy: -149.477 Dist. restrs. and SS energy: -169.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1773.401381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.401381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.811410 (E_RNA) where: Base-Base interactions energy: -1020.499 where: short stacking energy: -488.546 Base-Backbone interact. energy: 1.104 local terms energy: -588.416224 where: bonds (distance) C4'-P energy: -105.477 bonds (distance) P-C4' energy: -130.999 flat angles C4'-P-C4' energy: -142.451 flat angles P-C4'-P energy: -79.240 tors. eta vs tors. theta energy: -130.249 Dist. restrs. and SS energy: -165.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1603.851001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.851001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.707755 (E_RNA) where: Base-Base interactions energy: -877.074 where: short stacking energy: -411.547 Base-Backbone interact. energy: -2.346 local terms energy: -543.287705 where: bonds (distance) C4'-P energy: -139.391 bonds (distance) P-C4' energy: -145.549 flat angles C4'-P-C4' energy: -114.856 flat angles P-C4'-P energy: -65.215 tors. eta vs tors. theta energy: -78.277 Dist. restrs. and SS energy: -181.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1343.431293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.431293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.100987 (E_RNA) where: Base-Base interactions energy: -650.650 where: short stacking energy: -312.774 Base-Backbone interact. energy: -1.386 local terms energy: -500.064787 where: bonds (distance) C4'-P energy: -130.140 bonds (distance) P-C4' energy: -120.762 flat angles C4'-P-C4' energy: -138.962 flat angles P-C4'-P energy: -67.608 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: -191.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1235.057613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.057613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.300546 (E_RNA) where: Base-Base interactions energy: -632.721 where: short stacking energy: -269.234 Base-Backbone interact. energy: 1.002 local terms energy: -421.581590 where: bonds (distance) C4'-P energy: -113.961 bonds (distance) P-C4' energy: -111.242 flat angles C4'-P-C4' energy: -107.287 flat angles P-C4'-P energy: -69.497 tors. eta vs tors. theta energy: -19.595 Dist. restrs. and SS energy: -181.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1210.571031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.571031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.157062 (E_RNA) where: Base-Base interactions energy: -606.217 where: short stacking energy: -267.178 Base-Backbone interact. energy: 3.176 local terms energy: -435.115512 where: bonds (distance) C4'-P energy: -108.968 bonds (distance) P-C4' energy: -116.505 flat angles C4'-P-C4' energy: -102.362 flat angles P-C4'-P energy: -68.210 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: -172.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -2483.079654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.079654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.362633 (E_RNA) where: Base-Base interactions energy: -1521.847 where: short stacking energy: -726.714 Base-Backbone interact. energy: 0.503 local terms energy: -785.019355 where: bonds (distance) C4'-P energy: -143.013 bonds (distance) P-C4' energy: -143.556 flat angles C4'-P-C4' energy: -170.643 flat angles P-C4'-P energy: -98.469 tors. eta vs tors. theta energy: -229.339 Dist. restrs. and SS energy: -176.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -2389.300465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.300465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.086124 (E_RNA) where: Base-Base interactions energy: -1449.126 where: short stacking energy: -677.119 Base-Backbone interact. energy: -1.247 local terms energy: -769.713076 where: bonds (distance) C4'-P energy: -141.896 bonds (distance) P-C4' energy: -143.912 flat angles C4'-P-C4' energy: -174.231 flat angles P-C4'-P energy: -98.176 tors. eta vs tors. theta energy: -211.499 Dist. restrs. and SS energy: -169.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -2309.311996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.311996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.343733 (E_RNA) where: Base-Base interactions energy: -1374.309 where: short stacking energy: -663.427 Base-Backbone interact. energy: -2.539 local terms energy: -757.495518 where: bonds (distance) C4'-P energy: -139.896 bonds (distance) P-C4' energy: -147.165 flat angles C4'-P-C4' energy: -160.788 flat angles P-C4'-P energy: -101.146 tors. eta vs tors. theta energy: -208.500 Dist. restrs. and SS energy: -174.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -2066.025813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.025813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.259959 (E_RNA) where: Base-Base interactions energy: -1239.841 where: short stacking energy: -580.598 Base-Backbone interact. energy: -0.215 local terms energy: -652.203945 where: bonds (distance) C4'-P energy: -129.872 bonds (distance) P-C4' energy: -129.574 flat angles C4'-P-C4' energy: -142.513 flat angles P-C4'-P energy: -84.260 tors. eta vs tors. theta energy: -165.986 Dist. restrs. and SS energy: -173.766 (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: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -2028.152348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.152348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.023137 (E_RNA) where: Base-Base interactions energy: -1203.286 where: short stacking energy: -560.385 Base-Backbone interact. energy: -4.548 local terms energy: -655.189107 where: bonds (distance) C4'-P energy: -140.940 bonds (distance) P-C4' energy: -137.761 flat angles C4'-P-C4' energy: -141.030 flat angles P-C4'-P energy: -95.564 tors. eta vs tors. theta energy: -139.894 Dist. restrs. and SS energy: -165.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1748.070286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.070286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.838103 (E_RNA) where: Base-Base interactions energy: -994.194 where: short stacking energy: -478.034 Base-Backbone interact. energy: 0.895 local terms energy: -576.539109 where: bonds (distance) C4'-P energy: -138.660 bonds (distance) P-C4' energy: -124.694 flat angles C4'-P-C4' energy: -125.427 flat angles P-C4'-P energy: -62.836 tors. eta vs tors. theta energy: -124.922 Dist. restrs. and SS energy: -178.232 (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: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1555.572839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.572839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.796049 (E_RNA) where: Base-Base interactions energy: -836.234 where: short stacking energy: -407.832 Base-Backbone interact. energy: -0.235 local terms energy: -540.327978 where: bonds (distance) C4'-P energy: -143.340 bonds (distance) P-C4' energy: -120.717 flat angles C4'-P-C4' energy: -123.758 flat angles P-C4'-P energy: -79.241 tors. eta vs tors. theta energy: -73.271 Dist. restrs. and SS energy: -178.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1347.053500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.053500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.039704 (E_RNA) where: Base-Base interactions energy: -680.890 where: short stacking energy: -328.444 Base-Backbone interact. energy: -0.124 local terms energy: -489.026033 where: bonds (distance) C4'-P energy: -136.605 bonds (distance) P-C4' energy: -113.341 flat angles C4'-P-C4' energy: -121.120 flat angles P-C4'-P energy: -80.579 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: -177.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1227.097586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.097586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.432536 (E_RNA) where: Base-Base interactions energy: -640.954 where: short stacking energy: -287.268 Base-Backbone interact. energy: -1.596 local terms energy: -405.881669 where: bonds (distance) C4'-P energy: -114.135 bonds (distance) P-C4' energy: -97.350 flat angles C4'-P-C4' energy: -84.497 flat angles P-C4'-P energy: -80.915 tors. eta vs tors. theta energy: -28.984 Dist. restrs. and SS energy: -178.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1241.305093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.305093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.927126 (E_RNA) where: Base-Base interactions energy: -628.610 where: short stacking energy: -272.809 Base-Backbone interact. energy: 3.643 local terms energy: -437.960514 where: bonds (distance) C4'-P energy: -122.180 bonds (distance) P-C4' energy: -127.719 flat angles C4'-P-C4' energy: -107.156 flat angles P-C4'-P energy: -54.378 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: -178.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -2511.856675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.856675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.269574 (E_RNA) where: Base-Base interactions energy: -1516.460 where: short stacking energy: -729.424 Base-Backbone interact. energy: -4.508 local terms energy: -816.302072 where: bonds (distance) C4'-P energy: -136.035 bonds (distance) P-C4' energy: -162.320 flat angles C4'-P-C4' energy: -163.828 flat angles P-C4'-P energy: -120.552 tors. eta vs tors. theta energy: -233.568 Dist. restrs. and SS energy: -174.587 (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: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -2398.654326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.654326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.719466 (E_RNA) where: Base-Base interactions energy: -1464.502 where: short stacking energy: -682.637 Base-Backbone interact. energy: -0.775 local terms energy: -758.441959 where: bonds (distance) C4'-P energy: -145.206 bonds (distance) P-C4' energy: -142.779 flat angles C4'-P-C4' energy: -159.228 flat angles P-C4'-P energy: -105.028 tors. eta vs tors. theta energy: -206.201 Dist. restrs. and SS energy: -174.935 (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: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -2209.403052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.403052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.940484 (E_RNA) where: Base-Base interactions energy: -1327.321 where: short stacking energy: -631.803 Base-Backbone interact. energy: -1.243 local terms energy: -704.376448 where: bonds (distance) C4'-P energy: -122.391 bonds (distance) P-C4' energy: -136.845 flat angles C4'-P-C4' energy: -150.401 flat angles P-C4'-P energy: -104.300 tors. eta vs tors. theta energy: -190.439 Dist. restrs. and SS energy: -176.463 (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: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -2059.646958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.646958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.164019 (E_RNA) where: Base-Base interactions energy: -1260.596 where: short stacking energy: -578.973 Base-Backbone interact. energy: -0.469 local terms energy: -633.098953 where: bonds (distance) C4'-P energy: -112.742 bonds (distance) P-C4' energy: -116.532 flat angles C4'-P-C4' energy: -143.880 flat angles P-C4'-P energy: -96.515 tors. eta vs tors. theta energy: -163.431 Dist. restrs. and SS energy: -165.483 (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: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -2022.015613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.015613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.943441 (E_RNA) where: Base-Base interactions energy: -1215.856 where: short stacking energy: -567.893 Base-Backbone interact. energy: -0.409 local terms energy: -635.679164 where: bonds (distance) C4'-P energy: -123.006 bonds (distance) P-C4' energy: -125.375 flat angles C4'-P-C4' energy: -143.271 flat angles P-C4'-P energy: -95.804 tors. eta vs tors. theta energy: -148.223 Dist. restrs. and SS energy: -170.072 (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: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1754.575394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.575394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.534751 (E_RNA) where: Base-Base interactions energy: -977.677 where: short stacking energy: -459.479 Base-Backbone interact. energy: -2.963 local terms energy: -592.894275 where: bonds (distance) C4'-P energy: -139.976 bonds (distance) P-C4' energy: -120.017 flat angles C4'-P-C4' energy: -137.501 flat angles P-C4'-P energy: -81.616 tors. eta vs tors. theta energy: -113.783 Dist. restrs. and SS energy: -181.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1549.011785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.011785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.880663 (E_RNA) where: Base-Base interactions energy: -841.485 where: short stacking energy: -364.001 Base-Backbone interact. energy: 0.938 local terms energy: -529.333525 where: bonds (distance) C4'-P energy: -110.238 bonds (distance) P-C4' energy: -135.299 flat angles C4'-P-C4' energy: -125.416 flat angles P-C4'-P energy: -75.552 tors. eta vs tors. theta energy: -82.828 Dist. restrs. and SS energy: -179.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1305.936778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.936778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.393351 (E_RNA) where: Base-Base interactions energy: -655.884 where: short stacking energy: -324.438 Base-Backbone interact. energy: 0.851 local terms energy: -467.359706 where: bonds (distance) C4'-P energy: -104.261 bonds (distance) P-C4' energy: -136.346 flat angles C4'-P-C4' energy: -114.122 flat angles P-C4'-P energy: -59.256 tors. eta vs tors. theta energy: -53.376 Dist. restrs. and SS energy: -183.543 (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: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1254.010008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.010008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.717445 (E_RNA) where: Base-Base interactions energy: -623.788 where: short stacking energy: -287.547 Base-Backbone interact. energy: 0.391 local terms energy: -451.320346 where: bonds (distance) C4'-P energy: -105.647 bonds (distance) P-C4' energy: -118.674 flat angles C4'-P-C4' energy: -117.856 flat angles P-C4'-P energy: -81.823 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: -179.293 (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: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1205.480155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.480155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.140022 (E_RNA) where: Base-Base interactions energy: -583.917 where: short stacking energy: -274.671 Base-Backbone interact. energy: 0.330 local terms energy: -441.553877 where: bonds (distance) C4'-P energy: -114.376 bonds (distance) P-C4' energy: -126.710 flat angles C4'-P-C4' energy: -110.151 flat angles P-C4'-P energy: -59.510 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: -180.340 (S_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: 368 Temperature: 0.900000 Total energy: -2535.744198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.744198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.141194 (E_RNA) where: Base-Base interactions energy: -1535.550 where: short stacking energy: -734.311 Base-Backbone interact. energy: -3.209 local terms energy: -821.382437 where: bonds (distance) C4'-P energy: -148.490 bonds (distance) P-C4' energy: -144.412 flat angles C4'-P-C4' energy: -170.595 flat angles P-C4'-P energy: -121.760 tors. eta vs tors. theta energy: -236.126 Dist. restrs. and SS energy: -175.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -2394.232645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.232645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.549456 (E_RNA) where: Base-Base interactions energy: -1450.217 where: short stacking energy: -699.729 Base-Backbone interact. energy: -4.150 local terms energy: -774.182817 where: bonds (distance) C4'-P energy: -149.950 bonds (distance) P-C4' energy: -148.477 flat angles C4'-P-C4' energy: -159.757 flat angles P-C4'-P energy: -90.712 tors. eta vs tors. theta energy: -225.287 Dist. restrs. and SS energy: -165.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -2229.122116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.122116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.683511 (E_RNA) where: Base-Base interactions energy: -1320.956 where: short stacking energy: -650.559 Base-Backbone interact. energy: -2.277 local terms energy: -736.450416 where: bonds (distance) C4'-P energy: -134.131 bonds (distance) P-C4' energy: -137.524 flat angles C4'-P-C4' energy: -159.070 flat angles P-C4'-P energy: -114.118 tors. eta vs tors. theta energy: -191.607 Dist. restrs. and SS energy: -169.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -2075.601478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.601478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.363725 (E_RNA) where: Base-Base interactions energy: -1257.710 where: short stacking energy: -566.810 Base-Backbone interact. energy: -1.663 local terms energy: -652.990486 where: bonds (distance) C4'-P energy: -118.415 bonds (distance) P-C4' energy: -123.053 flat angles C4'-P-C4' energy: -145.819 flat angles P-C4'-P energy: -97.930 tors. eta vs tors. theta energy: -167.773 Dist. restrs. and SS energy: -163.238 (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: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1975.428630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.428630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.505583 (E_RNA) where: Base-Base interactions energy: -1158.115 where: short stacking energy: -541.925 Base-Backbone interact. energy: -2.405 local terms energy: -649.985878 where: bonds (distance) C4'-P energy: -128.564 bonds (distance) P-C4' energy: -135.434 flat angles C4'-P-C4' energy: -135.413 flat angles P-C4'-P energy: -100.657 tors. eta vs tors. theta energy: -149.918 Dist. restrs. and SS energy: -164.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1767.854290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.854290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.796379 (E_RNA) where: Base-Base interactions energy: -996.981 where: short stacking energy: -468.826 Base-Backbone interact. energy: -1.162 local terms energy: -592.653710 where: bonds (distance) C4'-P energy: -141.738 bonds (distance) P-C4' energy: -120.807 flat angles C4'-P-C4' energy: -131.345 flat angles P-C4'-P energy: -82.289 tors. eta vs tors. theta energy: -116.475 Dist. restrs. and SS energy: -177.058 (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: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1526.146893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.146893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.894394 (E_RNA) where: Base-Base interactions energy: -864.533 where: short stacking energy: -379.044 Base-Backbone interact. energy: 3.715 local terms energy: -495.076579 where: bonds (distance) C4'-P energy: -115.481 bonds (distance) P-C4' energy: -118.265 flat angles C4'-P-C4' energy: -117.774 flat angles P-C4'-P energy: -71.367 tors. eta vs tors. theta energy: -72.190 Dist. restrs. and SS energy: -170.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1322.203603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.203603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.328873 (E_RNA) where: Base-Base interactions energy: -685.637 where: short stacking energy: -330.435 Base-Backbone interact. energy: -1.191 local terms energy: -453.500579 where: bonds (distance) C4'-P energy: -106.155 bonds (distance) P-C4' energy: -131.960 flat angles C4'-P-C4' energy: -122.471 flat angles P-C4'-P energy: -61.338 tors. eta vs tors. theta energy: -31.576 Dist. restrs. and SS energy: -181.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1277.160291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.160291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.249590 (E_RNA) where: Base-Base interactions energy: -621.948 where: short stacking energy: -286.132 Base-Backbone interact. energy: -0.111 local terms energy: -461.191227 where: bonds (distance) C4'-P energy: -91.200 bonds (distance) P-C4' energy: -140.634 flat angles C4'-P-C4' energy: -124.318 flat angles P-C4'-P energy: -69.729 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: -193.911 (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: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1192.854331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.854331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.159754 (E_RNA) where: Base-Base interactions energy: -641.216 where: short stacking energy: -290.621 Base-Backbone interact. energy: 2.939 local terms energy: -391.882683 where: bonds (distance) C4'-P energy: -112.256 bonds (distance) P-C4' energy: -123.646 flat angles C4'-P-C4' energy: -101.367 flat angles P-C4'-P energy: -40.857 tors. eta vs tors. theta energy: -13.757 Dist. restrs. and SS energy: -162.695 (S_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: 369 Temperature: 0.900000 Total energy: -2499.964737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.964737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.352329 (E_RNA) where: Base-Base interactions energy: -1511.458 where: short stacking energy: -727.682 Base-Backbone interact. energy: 2.635 local terms energy: -817.529724 where: bonds (distance) C4'-P energy: -149.462 bonds (distance) P-C4' energy: -145.451 flat angles C4'-P-C4' energy: -166.480 flat angles P-C4'-P energy: -118.084 tors. eta vs tors. theta energy: -238.054 Dist. restrs. and SS energy: -173.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -2403.957109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.957109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.216945 (E_RNA) where: Base-Base interactions energy: -1474.527 where: short stacking energy: -705.877 Base-Backbone interact. energy: -1.719 local terms energy: -758.970623 where: bonds (distance) C4'-P energy: -125.168 bonds (distance) P-C4' energy: -140.549 flat angles C4'-P-C4' energy: -173.615 flat angles P-C4'-P energy: -109.339 tors. eta vs tors. theta energy: -210.299 Dist. restrs. and SS energy: -168.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -2243.091095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.091095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.588463 (E_RNA) where: Base-Base interactions energy: -1377.211 where: short stacking energy: -653.912 Base-Backbone interact. energy: 1.382 local terms energy: -697.758989 where: bonds (distance) C4'-P energy: -132.839 bonds (distance) P-C4' energy: -135.082 flat angles C4'-P-C4' energy: -145.127 flat angles P-C4'-P energy: -98.371 tors. eta vs tors. theta energy: -186.340 Dist. restrs. and SS energy: -169.503 (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: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -2085.882466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.882466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.484457 (E_RNA) where: Base-Base interactions energy: -1242.033 where: short stacking energy: -568.059 Base-Backbone interact. energy: -2.690 local terms energy: -678.761050 where: bonds (distance) C4'-P energy: -134.158 bonds (distance) P-C4' energy: -138.083 flat angles C4'-P-C4' energy: -147.639 flat angles P-C4'-P energy: -86.898 tors. eta vs tors. theta energy: -171.983 Dist. restrs. and SS energy: -162.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -2011.674047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.674047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.649309 (E_RNA) where: Base-Base interactions energy: -1200.664 where: short stacking energy: -528.433 Base-Backbone interact. energy: -3.375 local terms energy: -640.610493 where: bonds (distance) C4'-P energy: -119.608 bonds (distance) P-C4' energy: -142.470 flat angles C4'-P-C4' energy: -138.941 flat angles P-C4'-P energy: -87.989 tors. eta vs tors. theta energy: -151.602 Dist. restrs. and SS energy: -167.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1756.522696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.522696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.657488 (E_RNA) where: Base-Base interactions energy: -953.965 where: short stacking energy: -487.163 Base-Backbone interact. energy: -1.472 local terms energy: -621.220932 where: bonds (distance) C4'-P energy: -139.426 bonds (distance) P-C4' energy: -124.886 flat angles C4'-P-C4' energy: -135.145 flat angles P-C4'-P energy: -79.555 tors. eta vs tors. theta energy: -142.210 Dist. restrs. and SS energy: -179.865 (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: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1504.867002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.867002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.505077 (E_RNA) where: Base-Base interactions energy: -818.918 where: short stacking energy: -360.900 Base-Backbone interact. energy: 0.819 local terms energy: -509.406139 where: bonds (distance) C4'-P energy: -123.907 bonds (distance) P-C4' energy: -102.831 flat angles C4'-P-C4' energy: -131.447 flat angles P-C4'-P energy: -80.028 tors. eta vs tors. theta energy: -71.192 Dist. restrs. and SS energy: -177.362 (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: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1278.373809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.373809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.977248 (E_RNA) where: Base-Base interactions energy: -673.537 where: short stacking energy: -317.458 Base-Backbone interact. energy: 7.360 local terms energy: -440.800594 where: bonds (distance) C4'-P energy: -115.806 bonds (distance) P-C4' energy: -111.208 flat angles C4'-P-C4' energy: -112.366 flat angles P-C4'-P energy: -74.667 tors. eta vs tors. theta energy: -26.754 Dist. restrs. and SS energy: -171.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1278.883943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.883943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.761405 (E_RNA) where: Base-Base interactions energy: -623.564 where: short stacking energy: -301.490 Base-Backbone interact. energy: -1.063 local terms energy: -474.135152 where: bonds (distance) C4'-P energy: -119.724 bonds (distance) P-C4' energy: -123.298 flat angles C4'-P-C4' energy: -123.426 flat angles P-C4'-P energy: -60.438 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: -180.123 (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: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1172.582618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.582618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.622830 (E_RNA) where: Base-Base interactions energy: -558.844 where: short stacking energy: -250.548 Base-Backbone interact. energy: 1.612 local terms energy: -433.390783 where: bonds (distance) C4'-P energy: -120.941 bonds (distance) P-C4' energy: -121.733 flat angles C4'-P-C4' energy: -104.779 flat angles P-C4'-P energy: -67.255 tors. eta vs tors. theta energy: -18.683 Dist. restrs. and SS energy: -181.960 (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: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -2492.090731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.090731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.079676 (E_RNA) where: Base-Base interactions energy: -1524.942 where: short stacking energy: -711.538 Base-Backbone interact. energy: -0.505 local terms energy: -790.633053 where: bonds (distance) C4'-P energy: -144.723 bonds (distance) P-C4' energy: -157.039 flat angles C4'-P-C4' energy: -158.721 flat angles P-C4'-P energy: -101.640 tors. eta vs tors. theta energy: -228.510 Dist. restrs. and SS energy: -176.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -2394.848875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.848875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.288079 (E_RNA) where: Base-Base interactions energy: -1456.134 where: short stacking energy: -686.193 Base-Backbone interact. energy: 0.317 local terms energy: -764.470900 where: bonds (distance) C4'-P energy: -136.109 bonds (distance) P-C4' energy: -139.531 flat angles C4'-P-C4' energy: -168.077 flat angles P-C4'-P energy: -105.589 tors. eta vs tors. theta energy: -215.165 Dist. restrs. and SS energy: -174.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -2212.357508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.357508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.260483 (E_RNA) where: Base-Base interactions energy: -1325.000 where: short stacking energy: -601.554 Base-Backbone interact. energy: -5.523 local terms energy: -709.737452 where: bonds (distance) C4'-P energy: -134.770 bonds (distance) P-C4' energy: -131.887 flat angles C4'-P-C4' energy: -159.072 flat angles P-C4'-P energy: -106.693 tors. eta vs tors. theta energy: -177.315 Dist. restrs. and SS energy: -172.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -2136.632150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.632150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.799674 (E_RNA) where: Base-Base interactions energy: -1279.207 where: short stacking energy: -601.992 Base-Backbone interact. energy: -3.365 local terms energy: -694.226963 where: bonds (distance) C4'-P energy: -134.107 bonds (distance) P-C4' energy: -127.900 flat angles C4'-P-C4' energy: -149.330 flat angles P-C4'-P energy: -102.565 tors. eta vs tors. theta energy: -180.325 Dist. restrs. and SS energy: -159.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -2026.653564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.653564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.537312 (E_RNA) where: Base-Base interactions energy: -1174.121 where: short stacking energy: -544.206 Base-Backbone interact. energy: -4.158 local terms energy: -683.258197 where: bonds (distance) C4'-P energy: -124.345 bonds (distance) P-C4' energy: -126.236 flat angles C4'-P-C4' energy: -157.102 flat angles P-C4'-P energy: -113.676 tors. eta vs tors. theta energy: -161.899 Dist. restrs. and SS energy: -165.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1745.493389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.493389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.161496 (E_RNA) where: Base-Base interactions energy: -966.584 where: short stacking energy: -464.812 Base-Backbone interact. energy: 7.628 local terms energy: -610.205673 where: bonds (distance) C4'-P energy: -127.805 bonds (distance) P-C4' energy: -131.151 flat angles C4'-P-C4' energy: -139.303 flat angles P-C4'-P energy: -94.330 tors. eta vs tors. theta energy: -117.616 Dist. restrs. and SS energy: -176.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1548.425259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.425259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.362196 (E_RNA) where: Base-Base interactions energy: -809.268 where: short stacking energy: -371.159 Base-Backbone interact. energy: 5.853 local terms energy: -559.946973 where: bonds (distance) C4'-P energy: -134.673 bonds (distance) P-C4' energy: -123.958 flat angles C4'-P-C4' energy: -129.099 flat angles P-C4'-P energy: -81.780 tors. eta vs tors. theta energy: -90.437 Dist. restrs. and SS energy: -185.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1260.156973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.156973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.496282 (E_RNA) where: Base-Base interactions energy: -604.252 where: short stacking energy: -294.175 Base-Backbone interact. energy: -1.176 local terms energy: -469.068361 where: bonds (distance) C4'-P energy: -111.235 bonds (distance) P-C4' energy: -122.781 flat angles C4'-P-C4' energy: -121.103 flat angles P-C4'-P energy: -65.150 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: -185.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1301.278923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.278923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.921829 (E_RNA) where: Base-Base interactions energy: -662.090 where: short stacking energy: -304.499 Base-Backbone interact. energy: -0.098 local terms energy: -467.733775 where: bonds (distance) C4'-P energy: -126.892 bonds (distance) P-C4' energy: -117.477 flat angles C4'-P-C4' energy: -97.996 flat angles P-C4'-P energy: -82.248 tors. eta vs tors. theta energy: -43.119 Dist. restrs. and SS energy: -171.357 (S_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: 370 Temperature: 1.350000 Total energy: -1233.703356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.703356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.196040 (E_RNA) where: Base-Base interactions energy: -626.304 where: short stacking energy: -307.924 Base-Backbone interact. energy: 1.203 local terms energy: -434.094406 where: bonds (distance) C4'-P energy: -108.048 bonds (distance) P-C4' energy: -118.428 flat angles C4'-P-C4' energy: -104.522 flat angles P-C4'-P energy: -65.986 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: -174.507 (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: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -2508.936372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.936372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.717315 (E_RNA) where: Base-Base interactions energy: -1519.500 where: short stacking energy: -745.825 Base-Backbone interact. energy: -1.676 local terms energy: -813.541732 where: bonds (distance) C4'-P energy: -143.688 bonds (distance) P-C4' energy: -153.720 flat angles C4'-P-C4' energy: -171.580 flat angles P-C4'-P energy: -108.585 tors. eta vs tors. theta energy: -235.968 Dist. restrs. and SS energy: -174.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -2399.230952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.230952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.724006 (E_RNA) where: Base-Base interactions energy: -1485.226 where: short stacking energy: -699.744 Base-Backbone interact. energy: -0.329 local terms energy: -740.169261 where: bonds (distance) C4'-P energy: -134.174 bonds (distance) P-C4' energy: -133.206 flat angles C4'-P-C4' energy: -153.493 flat angles P-C4'-P energy: -102.402 tors. eta vs tors. theta energy: -216.895 Dist. restrs. and SS energy: -173.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -2231.578936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.578936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.300004 (E_RNA) where: Base-Base interactions energy: -1334.487 where: short stacking energy: -628.044 Base-Backbone interact. energy: -2.058 local terms energy: -715.755088 where: bonds (distance) C4'-P energy: -125.745 bonds (distance) P-C4' energy: -133.758 flat angles C4'-P-C4' energy: -151.381 flat angles P-C4'-P energy: -112.028 tors. eta vs tors. theta energy: -192.843 Dist. restrs. and SS energy: -179.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -2154.910563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.910563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.680506 (E_RNA) where: Base-Base interactions energy: -1288.940 where: short stacking energy: -600.895 Base-Backbone interact. energy: -1.003 local terms energy: -698.738063 where: bonds (distance) C4'-P energy: -132.381 bonds (distance) P-C4' energy: -148.168 flat angles C4'-P-C4' energy: -144.585 flat angles P-C4'-P energy: -97.758 tors. eta vs tors. theta energy: -175.846 Dist. restrs. and SS energy: -166.230 (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: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -2060.936340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.936340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.276787 (E_RNA) where: Base-Base interactions energy: -1202.079 where: short stacking energy: -597.852 Base-Backbone interact. energy: -0.355 local terms energy: -692.843177 where: bonds (distance) C4'-P energy: -132.215 bonds (distance) P-C4' energy: -141.376 flat angles C4'-P-C4' energy: -140.733 flat angles P-C4'-P energy: -95.959 tors. eta vs tors. theta energy: -182.560 Dist. restrs. and SS energy: -165.660 (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: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1731.901414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.901414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.408944 (E_RNA) where: Base-Base interactions energy: -994.884 where: short stacking energy: -473.320 Base-Backbone interact. energy: -1.850 local terms energy: -558.674807 where: bonds (distance) C4'-P energy: -124.370 bonds (distance) P-C4' energy: -129.635 flat angles C4'-P-C4' energy: -119.946 flat angles P-C4'-P energy: -73.542 tors. eta vs tors. theta energy: -111.183 Dist. restrs. and SS energy: -176.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1575.612922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.612922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.868124 (E_RNA) where: Base-Base interactions energy: -867.512 where: short stacking energy: -392.030 Base-Backbone interact. energy: 1.626 local terms energy: -528.981770 where: bonds (distance) C4'-P energy: -125.685 bonds (distance) P-C4' energy: -117.494 flat angles C4'-P-C4' energy: -135.265 flat angles P-C4'-P energy: -72.803 tors. eta vs tors. theta energy: -77.734 Dist. restrs. and SS energy: -180.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1298.405155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.405155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.083508 (E_RNA) where: Base-Base interactions energy: -641.753 where: short stacking energy: -315.587 Base-Backbone interact. energy: 1.721 local terms energy: -476.050762 where: bonds (distance) C4'-P energy: -128.656 bonds (distance) P-C4' energy: -125.668 flat angles C4'-P-C4' energy: -118.421 flat angles P-C4'-P energy: -65.959 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: -182.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1352.581271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.581271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.871415 (E_RNA) where: Base-Base interactions energy: -714.416 where: short stacking energy: -336.765 Base-Backbone interact. energy: -0.131 local terms energy: -461.323964 where: bonds (distance) C4'-P energy: -116.804 bonds (distance) P-C4' energy: -112.320 flat angles C4'-P-C4' energy: -101.190 flat angles P-C4'-P energy: -91.110 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: -176.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1181.173143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.173143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.330154 (E_RNA) where: Base-Base interactions energy: -576.410 where: short stacking energy: -269.289 Base-Backbone interact. energy: -3.782 local terms energy: -420.138308 where: bonds (distance) C4'-P energy: -120.940 bonds (distance) P-C4' energy: -112.625 flat angles C4'-P-C4' energy: -112.951 flat angles P-C4'-P energy: -59.116 tors. eta vs tors. theta energy: -14.507 Dist. restrs. and SS energy: -180.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -2506.062024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.062024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.573200 (E_RNA) where: Base-Base interactions energy: -1530.487 where: short stacking energy: -746.859 Base-Backbone interact. energy: 1.384 local terms energy: -801.470405 where: bonds (distance) C4'-P energy: -151.429 bonds (distance) P-C4' energy: -138.300 flat angles C4'-P-C4' energy: -163.307 flat angles P-C4'-P energy: -112.006 tors. eta vs tors. theta energy: -236.427 Dist. restrs. and SS energy: -175.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -2390.759705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.759705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.972925 (E_RNA) where: Base-Base interactions energy: -1445.505 where: short stacking energy: -703.109 Base-Backbone interact. energy: -4.475 local terms energy: -768.993034 where: bonds (distance) C4'-P energy: -136.989 bonds (distance) P-C4' energy: -144.321 flat angles C4'-P-C4' energy: -156.619 flat angles P-C4'-P energy: -111.404 tors. eta vs tors. theta energy: -219.661 Dist. restrs. and SS energy: -171.787 (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: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -2193.961329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.961329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.908626 (E_RNA) where: Base-Base interactions energy: -1291.812 where: short stacking energy: -607.606 Base-Backbone interact. energy: -2.757 local terms energy: -721.339444 where: bonds (distance) C4'-P energy: -144.129 bonds (distance) P-C4' energy: -119.222 flat angles C4'-P-C4' energy: -161.214 flat angles P-C4'-P energy: -113.679 tors. eta vs tors. theta energy: -183.096 Dist. restrs. and SS energy: -178.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -2167.907097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.907097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.247672 (E_RNA) where: Base-Base interactions energy: -1302.585 where: short stacking energy: -608.614 Base-Backbone interact. energy: 0.763 local terms energy: -702.425143 where: bonds (distance) C4'-P energy: -117.621 bonds (distance) P-C4' energy: -136.889 flat angles C4'-P-C4' energy: -156.125 flat angles P-C4'-P energy: -96.146 tors. eta vs tors. theta energy: -195.645 Dist. restrs. and SS energy: -163.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -2011.322478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.322478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.795118 (E_RNA) where: Base-Base interactions energy: -1183.228 where: short stacking energy: -530.839 Base-Backbone interact. energy: -2.391 local terms energy: -662.176406 where: bonds (distance) C4'-P energy: -110.004 bonds (distance) P-C4' energy: -145.712 flat angles C4'-P-C4' energy: -142.493 flat angles P-C4'-P energy: -102.637 tors. eta vs tors. theta energy: -161.331 Dist. restrs. and SS energy: -163.527 (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: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1744.388279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.388279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.523938 (E_RNA) where: Base-Base interactions energy: -985.952 where: short stacking energy: -476.971 Base-Backbone interact. energy: 1.005 local terms energy: -583.576386 where: bonds (distance) C4'-P energy: -123.873 bonds (distance) P-C4' energy: -131.559 flat angles C4'-P-C4' energy: -129.602 flat angles P-C4'-P energy: -78.571 tors. eta vs tors. theta energy: -119.972 Dist. restrs. and SS energy: -175.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1623.810549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.810549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.851765 (E_RNA) where: Base-Base interactions energy: -919.464 where: short stacking energy: -439.018 Base-Backbone interact. energy: 2.767 local terms energy: -530.154147 where: bonds (distance) C4'-P energy: -121.048 bonds (distance) P-C4' energy: -116.242 flat angles C4'-P-C4' energy: -129.340 flat angles P-C4'-P energy: -74.174 tors. eta vs tors. theta energy: -89.349 Dist. restrs. and SS energy: -176.959 (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: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1339.309939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.309939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.338744 (E_RNA) where: Base-Base interactions energy: -646.076 where: short stacking energy: -317.828 Base-Backbone interact. energy: 7.290 local terms energy: -519.552656 where: bonds (distance) C4'-P energy: -119.224 bonds (distance) P-C4' energy: -145.993 flat angles C4'-P-C4' energy: -126.167 flat angles P-C4'-P energy: -83.251 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: -180.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1328.277642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.277642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.822586 (E_RNA) where: Base-Base interactions energy: -696.848 where: short stacking energy: -335.709 Base-Backbone interact. energy: 5.099 local terms energy: -455.073334 where: bonds (distance) C4'-P energy: -101.981 bonds (distance) P-C4' energy: -129.355 flat angles C4'-P-C4' energy: -133.425 flat angles P-C4'-P energy: -52.419 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: -181.455 (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: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1227.244378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.244378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.253975 (E_RNA) where: Base-Base interactions energy: -609.504 where: short stacking energy: -277.467 Base-Backbone interact. energy: 6.291 local terms energy: -457.041336 where: bonds (distance) C4'-P energy: -121.190 bonds (distance) P-C4' energy: -106.617 flat angles C4'-P-C4' energy: -125.695 flat angles P-C4'-P energy: -72.257 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: -166.990 (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: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -2506.068263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.068263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.584781 (E_RNA) where: Base-Base interactions energy: -1553.295 where: short stacking energy: -746.717 Base-Backbone interact. energy: 1.412 local terms energy: -785.701137 where: bonds (distance) C4'-P energy: -136.037 bonds (distance) P-C4' energy: -144.390 flat angles C4'-P-C4' energy: -170.128 flat angles P-C4'-P energy: -101.204 tors. eta vs tors. theta energy: -233.943 Dist. restrs. and SS energy: -168.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -2365.795948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.795948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.824471 (E_RNA) where: Base-Base interactions energy: -1438.969 where: short stacking energy: -680.822 Base-Backbone interact. energy: -4.641 local terms energy: -751.215033 where: bonds (distance) C4'-P energy: -143.124 bonds (distance) P-C4' energy: -124.632 flat angles C4'-P-C4' energy: -166.183 flat angles P-C4'-P energy: -102.127 tors. eta vs tors. theta energy: -215.148 Dist. restrs. and SS energy: -170.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -2218.020769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.020769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.096475 (E_RNA) where: Base-Base interactions energy: -1332.030 where: short stacking energy: -633.501 Base-Backbone interact. energy: -1.769 local terms energy: -710.297608 where: bonds (distance) C4'-P energy: -132.652 bonds (distance) P-C4' energy: -135.925 flat angles C4'-P-C4' energy: -155.876 flat angles P-C4'-P energy: -104.329 tors. eta vs tors. theta energy: -181.516 Dist. restrs. and SS energy: -173.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -2127.063971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.063971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.351251 (E_RNA) where: Base-Base interactions energy: -1292.403 where: short stacking energy: -611.639 Base-Backbone interact. energy: -3.347 local terms energy: -660.601178 where: bonds (distance) C4'-P energy: -130.027 bonds (distance) P-C4' energy: -121.527 flat angles C4'-P-C4' energy: -146.507 flat angles P-C4'-P energy: -91.190 tors. eta vs tors. theta energy: -171.350 Dist. restrs. and SS energy: -170.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1993.317268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.317268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.061058 (E_RNA) where: Base-Base interactions energy: -1196.687 where: short stacking energy: -547.798 Base-Backbone interact. energy: -2.008 local terms energy: -627.365676 where: bonds (distance) C4'-P energy: -112.355 bonds (distance) P-C4' energy: -122.909 flat angles C4'-P-C4' energy: -138.237 flat angles P-C4'-P energy: -99.601 tors. eta vs tors. theta energy: -154.264 Dist. restrs. and SS energy: -167.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1779.203836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.203836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.786855 (E_RNA) where: Base-Base interactions energy: -1001.772 where: short stacking energy: -477.579 Base-Backbone interact. energy: -0.650 local terms energy: -597.364730 where: bonds (distance) C4'-P energy: -130.471 bonds (distance) P-C4' energy: -136.753 flat angles C4'-P-C4' energy: -128.180 flat angles P-C4'-P energy: -80.331 tors. eta vs tors. theta energy: -121.630 Dist. restrs. and SS energy: -179.417 (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: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1618.432438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.432438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.051250 (E_RNA) where: Base-Base interactions energy: -884.650 where: short stacking energy: -433.050 Base-Backbone interact. energy: -0.439 local terms energy: -557.962351 where: bonds (distance) C4'-P energy: -119.486 bonds (distance) P-C4' energy: -135.135 flat angles C4'-P-C4' energy: -118.202 flat angles P-C4'-P energy: -83.224 tors. eta vs tors. theta energy: -101.915 Dist. restrs. and SS energy: -175.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1393.792109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.792109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.791181 (E_RNA) where: Base-Base interactions energy: -708.573 where: short stacking energy: -340.008 Base-Backbone interact. energy: -0.911 local terms energy: -496.307018 where: bonds (distance) C4'-P energy: -103.714 bonds (distance) P-C4' energy: -137.302 flat angles C4'-P-C4' energy: -111.720 flat angles P-C4'-P energy: -73.658 tors. eta vs tors. theta energy: -69.913 Dist. restrs. and SS energy: -188.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1286.689391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.689391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.906904 (E_RNA) where: Base-Base interactions energy: -630.846 where: short stacking energy: -311.504 Base-Backbone interact. energy: 5.974 local terms energy: -466.034441 where: bonds (distance) C4'-P energy: -118.375 bonds (distance) P-C4' energy: -120.431 flat angles C4'-P-C4' energy: -112.953 flat angles P-C4'-P energy: -79.031 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: -195.782 (S_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: -1200.141654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.141654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.605519 (E_RNA) where: Base-Base interactions energy: -647.387 where: short stacking energy: -307.039 Base-Backbone interact. energy: -3.383 local terms energy: -371.834986 where: bonds (distance) C4'-P energy: -69.010 bonds (distance) P-C4' energy: -106.274 flat angles C4'-P-C4' energy: -117.422 flat angles P-C4'-P energy: -50.675 tors. eta vs tors. theta energy: -28.453 Dist. restrs. and SS energy: -177.536 (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: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -2512.495630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.495630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.769489 (E_RNA) where: Base-Base interactions energy: -1516.617 where: short stacking energy: -744.326 Base-Backbone interact. energy: -2.007 local terms energy: -821.144772 where: bonds (distance) C4'-P energy: -137.219 bonds (distance) P-C4' energy: -159.563 flat angles C4'-P-C4' energy: -172.884 flat angles P-C4'-P energy: -117.377 tors. eta vs tors. theta energy: -234.101 Dist. restrs. and SS energy: -172.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -2384.293819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.293819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.933600 (E_RNA) where: Base-Base interactions energy: -1450.757 where: short stacking energy: -669.768 Base-Backbone interact. energy: 7.230 local terms energy: -766.406120 where: bonds (distance) C4'-P energy: -144.959 bonds (distance) P-C4' energy: -154.362 flat angles C4'-P-C4' energy: -154.636 flat angles P-C4'-P energy: -106.487 tors. eta vs tors. theta energy: -205.962 Dist. restrs. and SS energy: -174.360 (S_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: 374 Temperature: 1.000000 Total energy: -2240.848635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.848635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.610012 (E_RNA) where: Base-Base interactions energy: -1325.845 where: short stacking energy: -619.235 Base-Backbone interact. energy: -2.357 local terms energy: -736.407584 where: bonds (distance) C4'-P energy: -145.788 bonds (distance) P-C4' energy: -142.806 flat angles C4'-P-C4' energy: -156.886 flat angles P-C4'-P energy: -114.632 tors. eta vs tors. theta energy: -176.296 Dist. restrs. and SS energy: -176.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -2088.302344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.302344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.998463 (E_RNA) where: Base-Base interactions energy: -1232.614 where: short stacking energy: -578.352 Base-Backbone interact. energy: -2.421 local terms energy: -687.963162 where: bonds (distance) C4'-P energy: -127.201 bonds (distance) P-C4' energy: -123.470 flat angles C4'-P-C4' energy: -167.583 flat angles P-C4'-P energy: -100.139 tors. eta vs tors. theta energy: -169.570 Dist. restrs. and SS energy: -165.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1983.644548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.644548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.812490 (E_RNA) where: Base-Base interactions energy: -1168.494 where: short stacking energy: -525.870 Base-Backbone interact. energy: 0.374 local terms energy: -645.692821 where: bonds (distance) C4'-P energy: -131.089 bonds (distance) P-C4' energy: -145.456 flat angles C4'-P-C4' energy: -146.477 flat angles P-C4'-P energy: -89.205 tors. eta vs tors. theta energy: -133.466 Dist. restrs. and SS energy: -169.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1772.019425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.019425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.735926 (E_RNA) where: Base-Base interactions energy: -970.870 where: short stacking energy: -458.311 Base-Backbone interact. energy: -3.553 local terms energy: -619.313062 where: bonds (distance) C4'-P energy: -117.564 bonds (distance) P-C4' energy: -131.196 flat angles C4'-P-C4' energy: -142.960 flat angles P-C4'-P energy: -107.875 tors. eta vs tors. theta energy: -119.717 Dist. restrs. and SS energy: -178.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1550.762359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.762359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.959019 (E_RNA) where: Base-Base interactions energy: -865.500 where: short stacking energy: -397.279 Base-Backbone interact. energy: 1.456 local terms energy: -515.915710 where: bonds (distance) C4'-P energy: -121.906 bonds (distance) P-C4' energy: -113.231 flat angles C4'-P-C4' energy: -116.869 flat angles P-C4'-P energy: -81.934 tors. eta vs tors. theta energy: -81.976 Dist. restrs. and SS energy: -170.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1414.103780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.103780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.349144 (E_RNA) where: Base-Base interactions energy: -732.081 where: short stacking energy: -367.221 Base-Backbone interact. energy: 7.028 local terms energy: -505.296447 where: bonds (distance) C4'-P energy: -116.127 bonds (distance) P-C4' energy: -112.416 flat angles C4'-P-C4' energy: -132.247 flat angles P-C4'-P energy: -79.209 tors. eta vs tors. theta energy: -65.297 Dist. restrs. and SS energy: -183.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1259.654719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.654719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.352354 (E_RNA) where: Base-Base interactions energy: -597.404 where: short stacking energy: -272.695 Base-Backbone interact. energy: 0.454 local terms energy: -476.403206 where: bonds (distance) C4'-P energy: -126.451 bonds (distance) P-C4' energy: -118.069 flat angles C4'-P-C4' energy: -130.912 flat angles P-C4'-P energy: -71.638 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: -186.302 (S_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: -1198.007286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.007286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.172752 (E_RNA) where: Base-Base interactions energy: -591.537 where: short stacking energy: -277.588 Base-Backbone interact. energy: -2.152 local terms energy: -431.483137 where: bonds (distance) C4'-P energy: -118.828 bonds (distance) P-C4' energy: -121.328 flat angles C4'-P-C4' energy: -98.063 flat angles P-C4'-P energy: -73.042 tors. eta vs tors. theta energy: -20.223 Dist. restrs. and SS energy: -172.835 (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: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -2535.630142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.630142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.739497 (E_RNA) where: Base-Base interactions energy: -1512.748 where: short stacking energy: -752.092 Base-Backbone interact. energy: -4.596 local terms energy: -843.395279 where: bonds (distance) C4'-P energy: -150.136 bonds (distance) P-C4' energy: -155.598 flat angles C4'-P-C4' energy: -167.528 flat angles P-C4'-P energy: -131.439 tors. eta vs tors. theta energy: -238.695 Dist. restrs. and SS energy: -174.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -2346.013496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.013496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.069300 (E_RNA) where: Base-Base interactions energy: -1409.401 where: short stacking energy: -664.241 Base-Backbone interact. energy: -2.521 local terms energy: -758.147782 where: bonds (distance) C4'-P energy: -142.812 bonds (distance) P-C4' energy: -139.244 flat angles C4'-P-C4' energy: -155.275 flat angles P-C4'-P energy: -107.765 tors. eta vs tors. theta energy: -213.052 Dist. restrs. and SS energy: -175.944 (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: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -2272.261420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.261420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.198147 (E_RNA) where: Base-Base interactions energy: -1377.327 where: short stacking energy: -618.069 Base-Backbone interact. energy: -3.042 local terms energy: -712.828188 where: bonds (distance) C4'-P energy: -122.450 bonds (distance) P-C4' energy: -144.652 flat angles C4'-P-C4' energy: -156.819 flat angles P-C4'-P energy: -105.703 tors. eta vs tors. theta energy: -183.205 Dist. restrs. and SS energy: -179.063 (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: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -2099.282573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.282573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.168155 (E_RNA) where: Base-Base interactions energy: -1244.545 where: short stacking energy: -580.709 Base-Backbone interact. energy: -1.645 local terms energy: -674.978502 where: bonds (distance) C4'-P energy: -133.471 bonds (distance) P-C4' energy: -140.689 flat angles C4'-P-C4' energy: -145.214 flat angles P-C4'-P energy: -98.520 tors. eta vs tors. theta energy: -157.086 Dist. restrs. and SS energy: -178.114 (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: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1984.105467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.105467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.671942 (E_RNA) where: Base-Base interactions energy: -1175.068 where: short stacking energy: -541.721 Base-Backbone interact. energy: -2.007 local terms energy: -640.597148 where: bonds (distance) C4'-P energy: -120.932 bonds (distance) P-C4' energy: -134.102 flat angles C4'-P-C4' energy: -128.416 flat angles P-C4'-P energy: -103.054 tors. eta vs tors. theta energy: -154.094 Dist. restrs. and SS energy: -166.434 (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: 375 Temperature: 1.150000 Total energy: -1699.493102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.493102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.851819 (E_RNA) where: Base-Base interactions energy: -919.468 where: short stacking energy: -441.842 Base-Backbone interact. energy: -1.471 local terms energy: -601.912907 where: bonds (distance) C4'-P energy: -136.350 bonds (distance) P-C4' energy: -127.364 flat angles C4'-P-C4' energy: -131.939 flat angles P-C4'-P energy: -92.566 tors. eta vs tors. theta energy: -113.693 Dist. restrs. and SS energy: -176.641 (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: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1562.876110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.876110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.909779 (E_RNA) where: Base-Base interactions energy: -856.214 where: short stacking energy: -396.718 Base-Backbone interact. energy: 3.875 local terms energy: -528.570340 where: bonds (distance) C4'-P energy: -118.302 bonds (distance) P-C4' energy: -129.350 flat angles C4'-P-C4' energy: -122.322 flat angles P-C4'-P energy: -68.896 tors. eta vs tors. theta energy: -89.700 Dist. restrs. and SS energy: -181.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1337.496707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.496707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.666036 (E_RNA) where: Base-Base interactions energy: -667.322 where: short stacking energy: -333.896 Base-Backbone interact. energy: 1.527 local terms energy: -482.871320 where: bonds (distance) C4'-P energy: -111.921 bonds (distance) P-C4' energy: -119.513 flat angles C4'-P-C4' energy: -102.777 flat angles P-C4'-P energy: -82.074 tors. eta vs tors. theta energy: -66.587 Dist. restrs. and SS energy: -188.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1248.863305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.863305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.148955 (E_RNA) where: Base-Base interactions energy: -612.729 where: short stacking energy: -285.971 Base-Backbone interact. energy: -1.906 local terms energy: -441.514026 where: bonds (distance) C4'-P energy: -123.451 bonds (distance) P-C4' energy: -122.931 flat angles C4'-P-C4' energy: -104.821 flat angles P-C4'-P energy: -77.871 tors. eta vs tors. theta energy: -12.438 Dist. restrs. and SS energy: -192.714 (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: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1144.250357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.250357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.425332 (E_RNA) where: Base-Base interactions energy: -538.950 where: short stacking energy: -249.097 Base-Backbone interact. energy: 1.567 local terms energy: -423.042364 where: bonds (distance) C4'-P energy: -127.259 bonds (distance) P-C4' energy: -118.493 flat angles C4'-P-C4' energy: -114.760 flat angles P-C4'-P energy: -53.423 tors. eta vs tors. theta energy: -9.107 Dist. restrs. and SS energy: -183.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -2464.027988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.027988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.593922 (E_RNA) where: Base-Base interactions energy: -1515.734 where: short stacking energy: -741.333 Base-Backbone interact. energy: 3.257 local terms energy: -777.116795 where: bonds (distance) C4'-P energy: -149.050 bonds (distance) P-C4' energy: -132.441 flat angles C4'-P-C4' energy: -162.317 flat angles P-C4'-P energy: -104.521 tors. eta vs tors. theta energy: -228.788 Dist. restrs. and SS energy: -174.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -2363.307103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.307103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.613625 (E_RNA) where: Base-Base interactions energy: -1425.703 where: short stacking energy: -691.908 Base-Backbone interact. energy: 1.985 local terms energy: -768.896297 where: bonds (distance) C4'-P energy: -144.563 bonds (distance) P-C4' energy: -143.755 flat angles C4'-P-C4' energy: -159.122 flat angles P-C4'-P energy: -108.845 tors. eta vs tors. theta energy: -212.611 Dist. restrs. and SS energy: -170.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -2232.496208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.496208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.466452 (E_RNA) where: Base-Base interactions energy: -1379.157 where: short stacking energy: -642.316 Base-Backbone interact. energy: -0.321 local terms energy: -685.988066 where: bonds (distance) C4'-P energy: -132.661 bonds (distance) P-C4' energy: -136.988 flat angles C4'-P-C4' energy: -152.033 flat angles P-C4'-P energy: -80.920 tors. eta vs tors. theta energy: -183.387 Dist. restrs. and SS energy: -167.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -2104.820959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.820959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.088664 (E_RNA) where: Base-Base interactions energy: -1242.590 where: short stacking energy: -584.172 Base-Backbone interact. energy: 0.277 local terms energy: -684.775432 where: bonds (distance) C4'-P energy: -109.770 bonds (distance) P-C4' energy: -148.875 flat angles C4'-P-C4' energy: -155.155 flat angles P-C4'-P energy: -108.484 tors. eta vs tors. theta energy: -162.493 Dist. restrs. and SS energy: -177.732 (S_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: 376 Temperature: 1.100000 Total energy: -1931.646054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.646054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.131769 (E_RNA) where: Base-Base interactions energy: -1164.906 where: short stacking energy: -538.596 Base-Backbone interact. energy: -1.606 local terms energy: -602.619688 where: bonds (distance) C4'-P energy: -108.105 bonds (distance) P-C4' energy: -118.159 flat angles C4'-P-C4' energy: -153.006 flat angles P-C4'-P energy: -90.301 tors. eta vs tors. theta energy: -133.047 Dist. restrs. and SS energy: -162.514 (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: 376 Temperature: 1.150000 Total energy: -1697.870229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.870229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.772264 (E_RNA) where: Base-Base interactions energy: -932.757 where: short stacking energy: -443.423 Base-Backbone interact. energy: 3.729 local terms energy: -586.744607 where: bonds (distance) C4'-P energy: -118.518 bonds (distance) P-C4' energy: -131.806 flat angles C4'-P-C4' energy: -132.077 flat angles P-C4'-P energy: -94.137 tors. eta vs tors. theta energy: -110.207 Dist. restrs. and SS energy: -182.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1544.671528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.671528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.999880 (E_RNA) where: Base-Base interactions energy: -827.868 where: short stacking energy: -377.839 Base-Backbone interact. energy: 0.454 local terms energy: -543.585779 where: bonds (distance) C4'-P energy: -111.091 bonds (distance) P-C4' energy: -126.472 flat angles C4'-P-C4' energy: -132.354 flat angles P-C4'-P energy: -85.217 tors. eta vs tors. theta energy: -88.452 Dist. restrs. and SS energy: -173.672 (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: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1349.243632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.243632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.059898 (E_RNA) where: Base-Base interactions energy: -690.462 where: short stacking energy: -327.089 Base-Backbone interact. energy: 3.835 local terms energy: -478.432938 where: bonds (distance) C4'-P energy: -136.077 bonds (distance) P-C4' energy: -127.596 flat angles C4'-P-C4' energy: -118.429 flat angles P-C4'-P energy: -61.648 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: -184.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1265.357041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.357041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.124781 (E_RNA) where: Base-Base interactions energy: -657.728 where: short stacking energy: -321.607 Base-Backbone interact. energy: 7.640 local terms energy: -457.036257 where: bonds (distance) C4'-P energy: -117.312 bonds (distance) P-C4' energy: -121.103 flat angles C4'-P-C4' energy: -99.547 flat angles P-C4'-P energy: -68.312 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: -158.232 (S_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: 376 Temperature: 1.350000 Total energy: -1208.236048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.236048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.578157 (E_RNA) where: Base-Base interactions energy: -618.369 where: short stacking energy: -283.794 Base-Backbone interact. energy: 0.291 local terms energy: -428.500962 where: bonds (distance) C4'-P energy: -136.038 bonds (distance) P-C4' energy: -103.499 flat angles C4'-P-C4' energy: -100.864 flat angles P-C4'-P energy: -64.647 tors. eta vs tors. theta energy: -23.453 Dist. restrs. and SS energy: -161.658 (S_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: 377 Temperature: 0.900000 Total energy: -2521.406277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.406277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.956728 (E_RNA) where: Base-Base interactions energy: -1511.817 where: short stacking energy: -739.173 Base-Backbone interact. energy: -2.064 local terms energy: -836.075869 where: bonds (distance) C4'-P energy: -160.432 bonds (distance) P-C4' energy: -159.775 flat angles C4'-P-C4' energy: -155.915 flat angles P-C4'-P energy: -122.166 tors. eta vs tors. theta energy: -237.788 Dist. restrs. and SS energy: -171.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -2353.074088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.074088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.609572 (E_RNA) where: Base-Base interactions energy: -1436.562 where: short stacking energy: -666.951 Base-Backbone interact. energy: -3.205 local terms energy: -741.842893 where: bonds (distance) C4'-P energy: -146.330 bonds (distance) P-C4' energy: -139.204 flat angles C4'-P-C4' energy: -149.863 flat angles P-C4'-P energy: -108.348 tors. eta vs tors. theta energy: -198.099 Dist. restrs. and SS energy: -171.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -2240.089931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.089931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.745779 (E_RNA) where: Base-Base interactions energy: -1363.626 where: short stacking energy: -619.434 Base-Backbone interact. energy: -0.933 local terms energy: -709.186077 where: bonds (distance) C4'-P energy: -139.987 bonds (distance) P-C4' energy: -147.970 flat angles C4'-P-C4' energy: -153.986 flat angles P-C4'-P energy: -89.264 tors. eta vs tors. theta energy: -177.979 Dist. restrs. and SS energy: -166.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -2062.873687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.873687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.736006 (E_RNA) where: Base-Base interactions energy: -1216.403 where: short stacking energy: -529.323 Base-Backbone interact. energy: -2.159 local terms energy: -678.174060 where: bonds (distance) C4'-P energy: -128.970 bonds (distance) P-C4' energy: -153.676 flat angles C4'-P-C4' energy: -143.099 flat angles P-C4'-P energy: -91.478 tors. eta vs tors. theta energy: -160.951 Dist. restrs. and SS energy: -166.138 (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: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1988.772201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.772201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.538473 (E_RNA) where: Base-Base interactions energy: -1182.068 where: short stacking energy: -549.441 Base-Backbone interact. energy: -2.203 local terms energy: -637.267139 where: bonds (distance) C4'-P energy: -123.903 bonds (distance) P-C4' energy: -131.914 flat angles C4'-P-C4' energy: -151.043 flat angles P-C4'-P energy: -78.658 tors. eta vs tors. theta energy: -151.750 Dist. restrs. and SS energy: -167.234 (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: 377 Temperature: 1.150000 Total energy: -1672.259720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.259720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.182159 (E_RNA) where: Base-Base interactions energy: -951.010 where: short stacking energy: -428.939 Base-Backbone interact. energy: -1.984 local terms energy: -544.187704 where: bonds (distance) C4'-P energy: -119.188 bonds (distance) P-C4' energy: -133.551 flat angles C4'-P-C4' energy: -136.135 flat angles P-C4'-P energy: -63.855 tors. eta vs tors. theta energy: -91.459 Dist. restrs. and SS energy: -175.078 (S_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: 377 Temperature: 1.200000 Total energy: -1569.875440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.875440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.069537 (E_RNA) where: Base-Base interactions energy: -829.241 where: short stacking energy: -370.896 Base-Backbone interact. energy: 0.024 local terms energy: -563.852239 where: bonds (distance) C4'-P energy: -118.914 bonds (distance) P-C4' energy: -142.959 flat angles C4'-P-C4' energy: -138.995 flat angles P-C4'-P energy: -83.354 tors. eta vs tors. theta energy: -79.629 Dist. restrs. and SS energy: -176.806 (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: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1360.918610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.918610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.974130 (E_RNA) where: Base-Base interactions energy: -707.358 where: short stacking energy: -319.217 Base-Backbone interact. energy: 3.562 local terms energy: -467.177991 where: bonds (distance) C4'-P energy: -117.362 bonds (distance) P-C4' energy: -111.941 flat angles C4'-P-C4' energy: -119.312 flat angles P-C4'-P energy: -69.475 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: -189.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1249.610480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.610480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.541877 (E_RNA) where: Base-Base interactions energy: -629.260 where: short stacking energy: -295.180 Base-Backbone interact. energy: -1.183 local terms energy: -440.099167 where: bonds (distance) C4'-P energy: -116.768 bonds (distance) P-C4' energy: -128.546 flat angles C4'-P-C4' energy: -109.094 flat angles P-C4'-P energy: -47.445 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: -179.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1195.727422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.727422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.384436 (E_RNA) where: Base-Base interactions energy: -623.997 where: short stacking energy: -310.487 Base-Backbone interact. energy: 6.455 local terms energy: -410.842861 where: bonds (distance) C4'-P energy: -112.303 bonds (distance) P-C4' energy: -107.667 flat angles C4'-P-C4' energy: -103.644 flat angles P-C4'-P energy: -73.365 tors. eta vs tors. theta energy: -13.863 Dist. restrs. and SS energy: -167.343 (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: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -2505.738570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.738570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.568540 (E_RNA) where: Base-Base interactions energy: -1537.513 where: short stacking energy: -741.396 Base-Backbone interact. energy: 1.283 local terms energy: -800.337725 where: bonds (distance) C4'-P energy: -139.472 bonds (distance) P-C4' energy: -138.053 flat angles C4'-P-C4' energy: -170.501 flat angles P-C4'-P energy: -118.993 tors. eta vs tors. theta energy: -233.318 Dist. restrs. and SS energy: -169.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -2371.689315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.689315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.813746 (E_RNA) where: Base-Base interactions energy: -1437.875 where: short stacking energy: -669.982 Base-Backbone interact. energy: -3.302 local terms energy: -755.636344 where: bonds (distance) C4'-P energy: -134.137 bonds (distance) P-C4' energy: -155.936 flat angles C4'-P-C4' energy: -166.407 flat angles P-C4'-P energy: -102.449 tors. eta vs tors. theta energy: -196.708 Dist. restrs. and SS energy: -174.876 (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: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -2225.630154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.630154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.348290 (E_RNA) where: Base-Base interactions energy: -1355.856 where: short stacking energy: -597.640 Base-Backbone interact. energy: -2.330 local terms energy: -696.161727 where: bonds (distance) C4'-P energy: -127.209 bonds (distance) P-C4' energy: -139.123 flat angles C4'-P-C4' energy: -149.422 flat angles P-C4'-P energy: -102.623 tors. eta vs tors. theta energy: -177.786 Dist. restrs. and SS energy: -171.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -2097.673000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.673000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.583268 (E_RNA) where: Base-Base interactions energy: -1272.557 where: short stacking energy: -568.948 Base-Backbone interact. energy: -3.154 local terms energy: -647.872878 where: bonds (distance) C4'-P energy: -139.751 bonds (distance) P-C4' energy: -124.574 flat angles C4'-P-C4' energy: -134.756 flat angles P-C4'-P energy: -87.470 tors. eta vs tors. theta energy: -161.321 Dist. restrs. and SS energy: -174.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1965.349891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.349891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.348919 (E_RNA) where: Base-Base interactions energy: -1150.761 where: short stacking energy: -527.971 Base-Backbone interact. energy: -0.032 local terms energy: -644.556452 where: bonds (distance) C4'-P energy: -124.797 bonds (distance) P-C4' energy: -133.165 flat angles C4'-P-C4' energy: -148.212 flat angles P-C4'-P energy: -96.281 tors. eta vs tors. theta energy: -142.103 Dist. restrs. and SS energy: -170.001 (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: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1722.617796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.617796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.126717 (E_RNA) where: Base-Base interactions energy: -987.840 where: short stacking energy: -464.379 Base-Backbone interact. energy: -1.925 local terms energy: -561.361078 where: bonds (distance) C4'-P energy: -126.185 bonds (distance) P-C4' energy: -113.735 flat angles C4'-P-C4' energy: -129.696 flat angles P-C4'-P energy: -79.081 tors. eta vs tors. theta energy: -112.664 Dist. restrs. and SS energy: -171.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1595.872527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.872527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.847755 (E_RNA) where: Base-Base interactions energy: -869.772 where: short stacking energy: -389.726 Base-Backbone interact. energy: 0.662 local terms energy: -541.737614 where: bonds (distance) C4'-P energy: -127.298 bonds (distance) P-C4' energy: -124.728 flat angles C4'-P-C4' energy: -127.399 flat angles P-C4'-P energy: -81.006 tors. eta vs tors. theta energy: -81.307 Dist. restrs. and SS energy: -185.025 (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: 378 Temperature: 1.250000 Total energy: -1329.770266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.770266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.509409 (E_RNA) where: Base-Base interactions energy: -649.329 where: short stacking energy: -302.907 Base-Backbone interact. energy: -0.816 local terms energy: -489.364889 where: bonds (distance) C4'-P energy: -106.246 bonds (distance) P-C4' energy: -128.723 flat angles C4'-P-C4' energy: -141.807 flat angles P-C4'-P energy: -77.901 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: -190.261 (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: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1258.685912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.685912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.172155 (E_RNA) where: Base-Base interactions energy: -600.446 where: short stacking energy: -279.309 Base-Backbone interact. energy: 0.622 local terms energy: -488.348627 where: bonds (distance) C4'-P energy: -132.893 bonds (distance) P-C4' energy: -128.420 flat angles C4'-P-C4' energy: -128.656 flat angles P-C4'-P energy: -64.617 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: -170.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1220.361423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.361423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.439608 (E_RNA) where: Base-Base interactions energy: -606.632 where: short stacking energy: -260.588 Base-Backbone interact. energy: -3.288 local terms energy: -420.520047 where: bonds (distance) C4'-P energy: -101.214 bonds (distance) P-C4' energy: -130.614 flat angles C4'-P-C4' energy: -109.685 flat angles P-C4'-P energy: -55.892 tors. eta vs tors. theta energy: -23.115 Dist. restrs. and SS energy: -189.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -2496.450017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.450017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.115029 (E_RNA) where: Base-Base interactions energy: -1520.646 where: short stacking energy: -744.583 Base-Backbone interact. energy: -3.049 local terms energy: -808.419616 where: bonds (distance) C4'-P energy: -158.032 bonds (distance) P-C4' energy: -140.628 flat angles C4'-P-C4' energy: -167.487 flat angles P-C4'-P energy: -117.562 tors. eta vs tors. theta energy: -224.711 Dist. restrs. and SS energy: -164.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -2383.793744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.793744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.858988 (E_RNA) where: Base-Base interactions energy: -1445.915 where: short stacking energy: -703.334 Base-Backbone interact. energy: -0.077 local terms energy: -765.866994 where: bonds (distance) C4'-P energy: -126.020 bonds (distance) P-C4' energy: -140.704 flat angles C4'-P-C4' energy: -164.449 flat angles P-C4'-P energy: -113.428 tors. eta vs tors. theta energy: -221.267 Dist. restrs. and SS energy: -171.935 (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: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -2259.626172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.626172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.834372 (E_RNA) where: Base-Base interactions energy: -1381.914 where: short stacking energy: -626.679 Base-Backbone interact. energy: -5.094 local terms energy: -699.826625 where: bonds (distance) C4'-P energy: -144.735 bonds (distance) P-C4' energy: -136.579 flat angles C4'-P-C4' energy: -151.769 flat angles P-C4'-P energy: -95.486 tors. eta vs tors. theta energy: -171.257 Dist. restrs. and SS energy: -172.792 (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: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -2126.286481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.286481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.291131 (E_RNA) where: Base-Base interactions energy: -1254.475 where: short stacking energy: -588.772 Base-Backbone interact. energy: -2.952 local terms energy: -695.863966 where: bonds (distance) C4'-P energy: -143.954 bonds (distance) P-C4' energy: -133.944 flat angles C4'-P-C4' energy: -142.208 flat angles P-C4'-P energy: -101.834 tors. eta vs tors. theta energy: -173.924 Dist. restrs. and SS energy: -172.995 (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: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1944.630505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.630505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.061599 (E_RNA) where: Base-Base interactions energy: -1148.198 where: short stacking energy: -556.017 Base-Backbone interact. energy: -0.686 local terms energy: -631.177938 where: bonds (distance) C4'-P energy: -131.543 bonds (distance) P-C4' energy: -128.839 flat angles C4'-P-C4' energy: -134.772 flat angles P-C4'-P energy: -87.053 tors. eta vs tors. theta energy: -148.971 Dist. restrs. and SS energy: -164.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1716.646631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.646631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.092424 (E_RNA) where: Base-Base interactions energy: -973.578 where: short stacking energy: -457.089 Base-Backbone interact. energy: 0.228 local terms energy: -574.742830 where: bonds (distance) C4'-P energy: -131.033 bonds (distance) P-C4' energy: -126.370 flat angles C4'-P-C4' energy: -118.131 flat angles P-C4'-P energy: -87.886 tors. eta vs tors. theta energy: -111.322 Dist. restrs. and SS energy: -168.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1619.663690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.663690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.175775 (E_RNA) where: Base-Base interactions energy: -902.907 where: short stacking energy: -412.566 Base-Backbone interact. energy: 2.837 local terms energy: -543.104951 where: bonds (distance) C4'-P energy: -121.790 bonds (distance) P-C4' energy: -133.795 flat angles C4'-P-C4' energy: -122.946 flat angles P-C4'-P energy: -83.510 tors. eta vs tors. theta energy: -81.064 Dist. restrs. and SS energy: -176.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1301.481955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.481955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.711465 (E_RNA) where: Base-Base interactions energy: -666.750 where: short stacking energy: -303.639 Base-Backbone interact. energy: -4.959 local terms energy: -440.001961 where: bonds (distance) C4'-P energy: -103.245 bonds (distance) P-C4' energy: -109.186 flat angles C4'-P-C4' energy: -136.354 flat angles P-C4'-P energy: -53.727 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: -189.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1255.090182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.090182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.099639 (E_RNA) where: Base-Base interactions energy: -634.355 where: short stacking energy: -283.582 Base-Backbone interact. energy: 3.677 local terms energy: -439.421241 where: bonds (distance) C4'-P energy: -130.725 bonds (distance) P-C4' energy: -109.735 flat angles C4'-P-C4' energy: -118.440 flat angles P-C4'-P energy: -46.956 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: -184.991 (S_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: -1217.573701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.573701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.331777 (E_RNA) where: Base-Base interactions energy: -627.388 where: short stacking energy: -294.669 Base-Backbone interact. energy: 1.300 local terms energy: -421.243591 where: bonds (distance) C4'-P energy: -94.100 bonds (distance) P-C4' energy: -123.180 flat angles C4'-P-C4' energy: -99.147 flat angles P-C4'-P energy: -70.350 tors. eta vs tors. theta energy: -34.467 Dist. restrs. and SS energy: -170.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -2459.841382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.841382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.638587 (E_RNA) where: Base-Base interactions energy: -1490.009 where: short stacking energy: -715.095 Base-Backbone interact. energy: -1.866 local terms energy: -792.764236 where: bonds (distance) C4'-P energy: -140.573 bonds (distance) P-C4' energy: -147.167 flat angles C4'-P-C4' energy: -166.243 flat angles P-C4'-P energy: -111.767 tors. eta vs tors. theta energy: -227.015 Dist. restrs. and SS energy: -175.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -2374.270676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.270676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.932326 (E_RNA) where: Base-Base interactions energy: -1423.145 where: short stacking energy: -672.936 Base-Backbone interact. energy: 1.266 local terms energy: -781.054089 where: bonds (distance) C4'-P energy: -144.881 bonds (distance) P-C4' energy: -157.785 flat angles C4'-P-C4' energy: -156.157 flat angles P-C4'-P energy: -102.728 tors. eta vs tors. theta energy: -219.503 Dist. restrs. and SS energy: -171.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -2276.761583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.761583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.667395 (E_RNA) where: Base-Base interactions energy: -1386.109 where: short stacking energy: -651.245 Base-Backbone interact. energy: -3.449 local terms energy: -713.109035 where: bonds (distance) C4'-P energy: -134.254 bonds (distance) P-C4' energy: -137.867 flat angles C4'-P-C4' energy: -153.948 flat angles P-C4'-P energy: -93.322 tors. eta vs tors. theta energy: -193.718 Dist. restrs. and SS energy: -174.094 (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: 380 Temperature: 1.050000 Total energy: -2067.593385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.593385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.355909 (E_RNA) where: Base-Base interactions energy: -1206.726 where: short stacking energy: -573.199 Base-Backbone interact. energy: -5.339 local terms energy: -684.291315 where: bonds (distance) C4'-P energy: -124.571 bonds (distance) P-C4' energy: -136.129 flat angles C4'-P-C4' energy: -147.326 flat angles P-C4'-P energy: -104.229 tors. eta vs tors. theta energy: -172.036 Dist. restrs. and SS energy: -171.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1913.812250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.812250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.569889 (E_RNA) where: Base-Base interactions energy: -1134.250 where: short stacking energy: -525.959 Base-Backbone interact. energy: 3.841 local terms energy: -608.161325 where: bonds (distance) C4'-P energy: -122.879 bonds (distance) P-C4' energy: -123.661 flat angles C4'-P-C4' energy: -140.214 flat angles P-C4'-P energy: -79.824 tors. eta vs tors. theta energy: -141.583 Dist. restrs. and SS energy: -175.242 (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: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1765.952427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.952427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.146558 (E_RNA) where: Base-Base interactions energy: -1018.712 where: short stacking energy: -484.430 Base-Backbone interact. energy: -3.815 local terms energy: -565.619303 where: bonds (distance) C4'-P energy: -112.030 bonds (distance) P-C4' energy: -124.298 flat angles C4'-P-C4' energy: -126.674 flat angles P-C4'-P energy: -81.472 tors. eta vs tors. theta energy: -121.145 Dist. restrs. and SS energy: -177.806 (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: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1535.185893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.185893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.986138 (E_RNA) where: Base-Base interactions energy: -818.420 where: short stacking energy: -410.278 Base-Backbone interact. energy: 2.915 local terms energy: -546.481222 where: bonds (distance) C4'-P energy: -139.679 bonds (distance) P-C4' energy: -120.586 flat angles C4'-P-C4' energy: -136.930 flat angles P-C4'-P energy: -62.384 tors. eta vs tors. theta energy: -86.903 Dist. restrs. and SS energy: -173.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1335.118855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.118855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.879516 (E_RNA) where: Base-Base interactions energy: -701.778 where: short stacking energy: -321.529 Base-Backbone interact. energy: -0.193 local terms energy: -448.908491 where: bonds (distance) C4'-P energy: -116.054 bonds (distance) P-C4' energy: -108.471 flat angles C4'-P-C4' energy: -110.260 flat angles P-C4'-P energy: -57.705 tors. eta vs tors. theta energy: -56.418 Dist. restrs. and SS energy: -184.239 (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: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1247.775433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.775433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.259046 (E_RNA) where: Base-Base interactions energy: -638.040 where: short stacking energy: -299.636 Base-Backbone interact. energy: 5.424 local terms energy: -440.643043 where: bonds (distance) C4'-P energy: -110.334 bonds (distance) P-C4' energy: -124.474 flat angles C4'-P-C4' energy: -93.692 flat angles P-C4'-P energy: -81.630 tors. eta vs tors. theta energy: -30.513 Dist. restrs. and SS energy: -174.516 (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: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1192.422648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.422648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.636454 (E_RNA) where: Base-Base interactions energy: -633.820 where: short stacking energy: -273.367 Base-Backbone interact. energy: 1.432 local terms energy: -392.248167 where: bonds (distance) C4'-P energy: -91.716 bonds (distance) P-C4' energy: -131.360 flat angles C4'-P-C4' energy: -103.864 flat angles P-C4'-P energy: -44.296 tors. eta vs tors. theta energy: -21.013 Dist. restrs. and SS energy: -167.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -2474.182088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.182088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.388346 (E_RNA) where: Base-Base interactions energy: -1518.172 where: short stacking energy: -721.973 Base-Backbone interact. energy: -0.267 local terms energy: -777.948865 where: bonds (distance) C4'-P energy: -131.615 bonds (distance) P-C4' energy: -161.256 flat angles C4'-P-C4' energy: -158.566 flat angles P-C4'-P energy: -115.280 tors. eta vs tors. theta energy: -211.231 Dist. restrs. and SS energy: -177.794 (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: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -2394.421588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.421588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.492997 (E_RNA) where: Base-Base interactions energy: -1461.592 where: short stacking energy: -715.122 Base-Backbone interact. energy: -0.115 local terms energy: -763.786046 where: bonds (distance) C4'-P energy: -139.641 bonds (distance) P-C4' energy: -139.885 flat angles C4'-P-C4' energy: -163.481 flat angles P-C4'-P energy: -106.968 tors. eta vs tors. theta energy: -213.811 Dist. restrs. and SS energy: -168.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -2273.441531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.441531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.337681 (E_RNA) where: Base-Base interactions energy: -1385.849 where: short stacking energy: -644.040 Base-Backbone interact. energy: -2.750 local terms energy: -714.738103 where: bonds (distance) C4'-P energy: -131.756 bonds (distance) P-C4' energy: -137.707 flat angles C4'-P-C4' energy: -159.736 flat angles P-C4'-P energy: -97.225 tors. eta vs tors. theta energy: -188.314 Dist. restrs. and SS energy: -170.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -2100.357313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.357313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.148906 (E_RNA) where: Base-Base interactions energy: -1237.104 where: short stacking energy: -590.253 Base-Backbone interact. energy: -1.933 local terms energy: -693.111667 where: bonds (distance) C4'-P energy: -122.628 bonds (distance) P-C4' energy: -129.556 flat angles C4'-P-C4' energy: -148.899 flat angles P-C4'-P energy: -110.945 tors. eta vs tors. theta energy: -181.083 Dist. restrs. and SS energy: -168.208 (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: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1895.379808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.379808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.954687 (E_RNA) where: Base-Base interactions energy: -1109.920 where: short stacking energy: -513.359 Base-Backbone interact. energy: 1.148 local terms energy: -616.183116 where: bonds (distance) C4'-P energy: -114.287 bonds (distance) P-C4' energy: -132.942 flat angles C4'-P-C4' energy: -138.759 flat angles P-C4'-P energy: -93.252 tors. eta vs tors. theta energy: -136.943 Dist. restrs. and SS energy: -170.425 (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: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1781.808085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.808085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.560392 (E_RNA) where: Base-Base interactions energy: -1000.745 where: short stacking energy: -439.874 Base-Backbone interact. energy: 0.030 local terms energy: -606.845465 where: bonds (distance) C4'-P energy: -127.397 bonds (distance) P-C4' energy: -145.472 flat angles C4'-P-C4' energy: -149.814 flat angles P-C4'-P energy: -67.831 tors. eta vs tors. theta energy: -116.331 Dist. restrs. and SS energy: -174.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1521.730639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.730639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.544679 (E_RNA) where: Base-Base interactions energy: -826.370 where: short stacking energy: -372.857 Base-Backbone interact. energy: 0.219 local terms energy: -516.393914 where: bonds (distance) C4'-P energy: -122.935 bonds (distance) P-C4' energy: -128.124 flat angles C4'-P-C4' energy: -118.593 flat angles P-C4'-P energy: -78.112 tors. eta vs tors. theta energy: -68.630 Dist. restrs. and SS energy: -179.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1285.578432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.578432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.558872 (E_RNA) where: Base-Base interactions energy: -651.926 where: short stacking energy: -325.413 Base-Backbone interact. energy: -2.293 local terms energy: -448.339851 where: bonds (distance) C4'-P energy: -124.474 bonds (distance) P-C4' energy: -118.264 flat angles C4'-P-C4' energy: -91.619 flat angles P-C4'-P energy: -74.739 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: -183.020 (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: 381 Temperature: 1.300000 Total energy: -1247.713545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.713545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.660171 (E_RNA) where: Base-Base interactions energy: -617.557 where: short stacking energy: -286.584 Base-Backbone interact. energy: 2.178 local terms energy: -455.281329 where: bonds (distance) C4'-P energy: -114.769 bonds (distance) P-C4' energy: -112.694 flat angles C4'-P-C4' energy: -127.621 flat angles P-C4'-P energy: -78.854 tors. eta vs tors. theta energy: -21.343 Dist. restrs. and SS energy: -177.053 (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: 381 Temperature: 1.350000 Total energy: -1191.979428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.979428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.967013 (E_RNA) where: Base-Base interactions energy: -591.684 where: short stacking energy: -261.940 Base-Backbone interact. energy: 1.309 local terms energy: -420.591673 where: bonds (distance) C4'-P energy: -123.465 bonds (distance) P-C4' energy: -143.596 flat angles C4'-P-C4' energy: -91.084 flat angles P-C4'-P energy: -57.600 tors. eta vs tors. theta energy: -4.846 Dist. restrs. and SS energy: -181.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -2460.924215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.924215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.423857 (E_RNA) where: Base-Base interactions energy: -1513.100 where: short stacking energy: -717.991 Base-Backbone interact. energy: 1.050 local terms energy: -776.373990 where: bonds (distance) C4'-P energy: -143.076 bonds (distance) P-C4' energy: -151.574 flat angles C4'-P-C4' energy: -166.934 flat angles P-C4'-P energy: -96.282 tors. eta vs tors. theta energy: -218.507 Dist. restrs. and SS energy: -172.500 (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: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -2374.045190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.045190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.501524 (E_RNA) where: Base-Base interactions energy: -1456.673 where: short stacking energy: -706.215 Base-Backbone interact. energy: -2.352 local terms energy: -751.476554 where: bonds (distance) C4'-P energy: -122.983 bonds (distance) P-C4' energy: -145.826 flat angles C4'-P-C4' energy: -162.888 flat angles P-C4'-P energy: -112.783 tors. eta vs tors. theta energy: -206.997 Dist. restrs. and SS energy: -163.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -2273.833296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.833296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.882203 (E_RNA) where: Base-Base interactions energy: -1404.697 where: short stacking energy: -636.777 Base-Backbone interact. energy: -2.578 local terms energy: -695.606328 where: bonds (distance) C4'-P energy: -120.631 bonds (distance) P-C4' energy: -131.465 flat angles C4'-P-C4' energy: -159.810 flat angles P-C4'-P energy: -99.422 tors. eta vs tors. theta energy: -184.278 Dist. restrs. and SS energy: -170.951 (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: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -2155.673016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.673016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.243775 (E_RNA) where: Base-Base interactions energy: -1288.292 where: short stacking energy: -605.552 Base-Backbone interact. energy: -1.635 local terms energy: -697.316839 where: bonds (distance) C4'-P energy: -136.945 bonds (distance) P-C4' energy: -139.785 flat angles C4'-P-C4' energy: -142.825 flat angles P-C4'-P energy: -90.470 tors. eta vs tors. theta energy: -187.292 Dist. restrs. and SS energy: -168.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1913.580244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.580244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.460230 (E_RNA) where: Base-Base interactions energy: -1135.467 where: short stacking energy: -518.738 Base-Backbone interact. energy: -0.340 local terms energy: -608.653519 where: bonds (distance) C4'-P energy: -131.048 bonds (distance) P-C4' energy: -130.505 flat angles C4'-P-C4' energy: -124.320 flat angles P-C4'-P energy: -97.569 tors. eta vs tors. theta energy: -125.211 Dist. restrs. and SS energy: -169.120 (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: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1766.392986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.392986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.813224 (E_RNA) where: Base-Base interactions energy: -974.910 where: short stacking energy: -444.404 Base-Backbone interact. energy: -1.436 local terms energy: -605.467258 where: bonds (distance) C4'-P energy: -130.487 bonds (distance) P-C4' energy: -135.511 flat angles C4'-P-C4' energy: -135.691 flat angles P-C4'-P energy: -87.281 tors. eta vs tors. theta energy: -116.498 Dist. restrs. and SS energy: -184.580 (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: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1553.354088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.354088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.962295 (E_RNA) where: Base-Base interactions energy: -834.902 where: short stacking energy: -406.364 Base-Backbone interact. energy: 0.888 local terms energy: -540.947844 where: bonds (distance) C4'-P energy: -114.038 bonds (distance) P-C4' energy: -132.904 flat angles C4'-P-C4' energy: -132.396 flat angles P-C4'-P energy: -60.347 tors. eta vs tors. theta energy: -101.263 Dist. restrs. and SS energy: -178.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1300.980815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.980815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.347602 (E_RNA) where: Base-Base interactions energy: -649.072 where: short stacking energy: -284.977 Base-Backbone interact. energy: -3.264 local terms energy: -469.011562 where: bonds (distance) C4'-P energy: -120.275 bonds (distance) P-C4' energy: -127.763 flat angles C4'-P-C4' energy: -108.937 flat angles P-C4'-P energy: -82.731 tors. eta vs tors. theta energy: -29.307 Dist. restrs. and SS energy: -179.633 (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: 382 Temperature: 1.300000 Total energy: -1304.743319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.743319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.168670 (E_RNA) where: Base-Base interactions energy: -683.055 where: short stacking energy: -305.599 Base-Backbone interact. energy: 5.990 local terms energy: -437.104093 where: bonds (distance) C4'-P energy: -97.234 bonds (distance) P-C4' energy: -111.926 flat angles C4'-P-C4' energy: -128.148 flat angles P-C4'-P energy: -55.592 tors. eta vs tors. theta energy: -44.203 Dist. restrs. and SS energy: -190.575 (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: 382 Temperature: 1.350000 Total energy: -1231.849520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.849520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.039793 (E_RNA) where: Base-Base interactions energy: -606.523 where: short stacking energy: -285.917 Base-Backbone interact. energy: 4.702 local terms energy: -462.218463 where: bonds (distance) C4'-P energy: -117.325 bonds (distance) P-C4' energy: -124.662 flat angles C4'-P-C4' energy: -123.921 flat angles P-C4'-P energy: -67.525 tors. eta vs tors. theta energy: -28.785 Dist. restrs. and SS energy: -167.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -2475.112601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.112601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.073233 (E_RNA) where: Base-Base interactions energy: -1517.565 where: short stacking energy: -698.845 Base-Backbone interact. energy: -0.421 local terms energy: -787.088043 where: bonds (distance) C4'-P energy: -140.131 bonds (distance) P-C4' energy: -148.910 flat angles C4'-P-C4' energy: -162.451 flat angles P-C4'-P energy: -120.272 tors. eta vs tors. theta energy: -215.325 Dist. restrs. and SS energy: -170.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -2411.055612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.055612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.718181 (E_RNA) where: Base-Base interactions energy: -1469.792 where: short stacking energy: -701.949 Base-Backbone interact. energy: 1.207 local terms energy: -775.133155 where: bonds (distance) C4'-P energy: -142.853 bonds (distance) P-C4' energy: -142.651 flat angles C4'-P-C4' energy: -161.269 flat angles P-C4'-P energy: -111.331 tors. eta vs tors. theta energy: -217.029 Dist. restrs. and SS energy: -167.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -2282.294708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.294708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.103469 (E_RNA) where: Base-Base interactions energy: -1385.983 where: short stacking energy: -614.858 Base-Backbone interact. energy: -0.289 local terms energy: -731.831274 where: bonds (distance) C4'-P energy: -148.403 bonds (distance) P-C4' energy: -133.276 flat angles C4'-P-C4' energy: -144.197 flat angles P-C4'-P energy: -109.531 tors. eta vs tors. theta energy: -196.424 Dist. restrs. and SS energy: -164.191 (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: 383 Temperature: 1.050000 Total energy: -2079.856263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.856263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.048902 (E_RNA) where: Base-Base interactions energy: -1259.545 where: short stacking energy: -572.968 Base-Backbone interact. energy: 0.087 local terms energy: -651.590915 where: bonds (distance) C4'-P energy: -132.503 bonds (distance) P-C4' energy: -121.553 flat angles C4'-P-C4' energy: -153.044 flat angles P-C4'-P energy: -89.597 tors. eta vs tors. theta energy: -154.894 Dist. restrs. and SS energy: -168.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1932.889224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.889224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.732911 (E_RNA) where: Base-Base interactions energy: -1128.002 where: short stacking energy: -536.042 Base-Backbone interact. energy: 3.754 local terms energy: -628.485432 where: bonds (distance) C4'-P energy: -117.381 bonds (distance) P-C4' energy: -128.655 flat angles C4'-P-C4' energy: -152.246 flat angles P-C4'-P energy: -89.770 tors. eta vs tors. theta energy: -140.433 Dist. restrs. and SS energy: -180.156 (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: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1766.754443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.754443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.412042 (E_RNA) where: Base-Base interactions energy: -979.774 where: short stacking energy: -438.321 Base-Backbone interact. energy: -1.236 local terms energy: -600.402138 where: bonds (distance) C4'-P energy: -134.486 bonds (distance) P-C4' energy: -143.775 flat angles C4'-P-C4' energy: -127.456 flat angles P-C4'-P energy: -94.645 tors. eta vs tors. theta energy: -100.039 Dist. restrs. and SS energy: -185.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1567.842055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.842055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.352757 (E_RNA) where: Base-Base interactions energy: -839.799 where: short stacking energy: -412.755 Base-Backbone interact. energy: -1.739 local terms energy: -549.814940 where: bonds (distance) C4'-P energy: -120.833 bonds (distance) P-C4' energy: -126.895 flat angles C4'-P-C4' energy: -122.739 flat angles P-C4'-P energy: -92.448 tors. eta vs tors. theta energy: -86.899 Dist. restrs. and SS energy: -176.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1326.197275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.197275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.216394 (E_RNA) where: Base-Base interactions energy: -678.036 where: short stacking energy: -303.799 Base-Backbone interact. energy: 5.087 local terms energy: -484.267521 where: bonds (distance) C4'-P energy: -119.660 bonds (distance) P-C4' energy: -127.949 flat angles C4'-P-C4' energy: -144.724 flat angles P-C4'-P energy: -55.216 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: -168.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1227.765974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.765974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.653035 (E_RNA) where: Base-Base interactions energy: -617.740 where: short stacking energy: -297.006 Base-Backbone interact. energy: 2.233 local terms energy: -438.145995 where: bonds (distance) C4'-P energy: -112.902 bonds (distance) P-C4' energy: -137.251 flat angles C4'-P-C4' energy: -115.729 flat angles P-C4'-P energy: -51.923 tors. eta vs tors. theta energy: -20.341 Dist. restrs. and SS energy: -174.113 (S_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: 383 Temperature: 1.350000 Total energy: -1245.201524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.201524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.439581 (E_RNA) where: Base-Base interactions energy: -613.981 where: short stacking energy: -265.833 Base-Backbone interact. energy: -1.811 local terms energy: -453.647447 where: bonds (distance) C4'-P energy: -112.480 bonds (distance) P-C4' energy: -122.012 flat angles C4'-P-C4' energy: -116.361 flat angles P-C4'-P energy: -68.116 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: -175.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -2484.812542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.812542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.709261 (E_RNA) where: Base-Base interactions energy: -1510.274 where: short stacking energy: -723.996 Base-Backbone interact. energy: -2.751 local terms energy: -802.683951 where: bonds (distance) C4'-P energy: -149.693 bonds (distance) P-C4' energy: -143.720 flat angles C4'-P-C4' energy: -161.774 flat angles P-C4'-P energy: -118.654 tors. eta vs tors. theta energy: -228.842 Dist. restrs. and SS energy: -169.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -2428.075769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.075769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.646669 (E_RNA) where: Base-Base interactions energy: -1469.195 where: short stacking energy: -704.591 Base-Backbone interact. energy: -0.013 local terms energy: -785.439013 where: bonds (distance) C4'-P energy: -138.024 bonds (distance) P-C4' energy: -140.247 flat angles C4'-P-C4' energy: -167.145 flat angles P-C4'-P energy: -118.917 tors. eta vs tors. theta energy: -221.107 Dist. restrs. and SS energy: -173.429 (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: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -2286.906786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.906786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.025915 (E_RNA) where: Base-Base interactions energy: -1388.616 where: short stacking energy: -631.359 Base-Backbone interact. energy: -3.216 local terms energy: -732.193879 where: bonds (distance) C4'-P energy: -133.334 bonds (distance) P-C4' energy: -136.773 flat angles C4'-P-C4' energy: -156.195 flat angles P-C4'-P energy: -114.858 tors. eta vs tors. theta energy: -191.034 Dist. restrs. and SS energy: -162.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -2060.925043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.925043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.827601 (E_RNA) where: Base-Base interactions energy: -1236.706 where: short stacking energy: -557.008 Base-Backbone interact. energy: -4.812 local terms energy: -655.310116 where: bonds (distance) C4'-P energy: -136.816 bonds (distance) P-C4' energy: -133.962 flat angles C4'-P-C4' energy: -142.058 flat angles P-C4'-P energy: -87.479 tors. eta vs tors. theta energy: -154.996 Dist. restrs. and SS energy: -164.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1900.651563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.651563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.290013 (E_RNA) where: Base-Base interactions energy: -1096.193 where: short stacking energy: -493.095 Base-Backbone interact. energy: -1.343 local terms energy: -630.753674 where: bonds (distance) C4'-P energy: -116.156 bonds (distance) P-C4' energy: -133.282 flat angles C4'-P-C4' energy: -138.798 flat angles P-C4'-P energy: -107.090 tors. eta vs tors. theta energy: -135.428 Dist. restrs. and SS energy: -172.362 (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: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1741.669967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.669967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.039027 (E_RNA) where: Base-Base interactions energy: -963.140 where: short stacking energy: -456.479 Base-Backbone interact. energy: -3.406 local terms energy: -586.493702 where: bonds (distance) C4'-P energy: -119.108 bonds (distance) P-C4' energy: -147.451 flat angles C4'-P-C4' energy: -128.612 flat angles P-C4'-P energy: -74.615 tors. eta vs tors. theta energy: -116.707 Dist. restrs. and SS energy: -188.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1518.239305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.239305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.237455 (E_RNA) where: Base-Base interactions energy: -800.426 where: short stacking energy: -375.835 Base-Backbone interact. energy: -2.583 local terms energy: -534.228269 where: bonds (distance) C4'-P energy: -136.813 bonds (distance) P-C4' energy: -122.122 flat angles C4'-P-C4' energy: -116.454 flat angles P-C4'-P energy: -87.210 tors. eta vs tors. theta energy: -71.630 Dist. restrs. and SS energy: -181.002 (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: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1294.835551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.835551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.531400 (E_RNA) where: Base-Base interactions energy: -676.679 where: short stacking energy: -322.268 Base-Backbone interact. energy: 3.957 local terms energy: -455.809703 where: bonds (distance) C4'-P energy: -138.512 bonds (distance) P-C4' energy: -111.519 flat angles C4'-P-C4' energy: -93.084 flat angles P-C4'-P energy: -54.909 tors. eta vs tors. theta energy: -57.786 Dist. restrs. and SS energy: -166.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1243.676164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.676164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.891322 (E_RNA) where: Base-Base interactions energy: -626.682 where: short stacking energy: -270.074 Base-Backbone interact. energy: 2.924 local terms energy: -452.133257 where: bonds (distance) C4'-P energy: -109.512 bonds (distance) P-C4' energy: -132.960 flat angles C4'-P-C4' energy: -111.305 flat angles P-C4'-P energy: -67.870 tors. eta vs tors. theta energy: -30.487 Dist. restrs. and SS energy: -167.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1175.495438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.495438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.089020 (E_RNA) where: Base-Base interactions energy: -563.009 where: short stacking energy: -238.958 Base-Backbone interact. energy: 3.540 local terms energy: -437.619986 where: bonds (distance) C4'-P energy: -108.882 bonds (distance) P-C4' energy: -133.134 flat angles C4'-P-C4' energy: -108.436 flat angles P-C4'-P energy: -75.695 tors. eta vs tors. theta energy: -11.473 Dist. restrs. and SS energy: -178.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -2492.410075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.410075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.965394 (E_RNA) where: Base-Base interactions energy: -1525.201 where: short stacking energy: -722.332 Base-Backbone interact. energy: 0.979 local terms energy: -794.743510 where: bonds (distance) C4'-P energy: -147.371 bonds (distance) P-C4' energy: -148.654 flat angles C4'-P-C4' energy: -177.728 flat angles P-C4'-P energy: -98.836 tors. eta vs tors. theta energy: -222.155 Dist. restrs. and SS energy: -173.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -2382.131701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.131701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.137975 (E_RNA) where: Base-Base interactions energy: -1411.141 where: short stacking energy: -694.513 Base-Backbone interact. energy: 2.661 local terms energy: -795.657642 where: bonds (distance) C4'-P energy: -133.626 bonds (distance) P-C4' energy: -150.494 flat angles C4'-P-C4' energy: -170.513 flat angles P-C4'-P energy: -121.246 tors. eta vs tors. theta energy: -219.779 Dist. restrs. and SS energy: -177.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -2271.089984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.089984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.058341 (E_RNA) where: Base-Base interactions energy: -1362.509 where: short stacking energy: -640.278 Base-Backbone interact. energy: -0.497 local terms energy: -740.051990 where: bonds (distance) C4'-P energy: -138.152 bonds (distance) P-C4' energy: -136.905 flat angles C4'-P-C4' energy: -150.562 flat angles P-C4'-P energy: -112.677 tors. eta vs tors. theta energy: -201.756 Dist. restrs. and SS energy: -168.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -2092.041130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.041130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.242134 (E_RNA) where: Base-Base interactions energy: -1238.834 where: short stacking energy: -570.560 Base-Backbone interact. energy: -2.916 local terms energy: -678.492511 where: bonds (distance) C4'-P energy: -122.731 bonds (distance) P-C4' energy: -130.734 flat angles C4'-P-C4' energy: -152.406 flat angles P-C4'-P energy: -107.584 tors. eta vs tors. theta energy: -165.038 Dist. restrs. and SS energy: -171.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1948.891649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.891649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.325299 (E_RNA) where: Base-Base interactions energy: -1137.906 where: short stacking energy: -522.609 Base-Backbone interact. energy: -5.183 local terms energy: -632.236137 where: bonds (distance) C4'-P energy: -130.166 bonds (distance) P-C4' energy: -128.321 flat angles C4'-P-C4' energy: -136.052 flat angles P-C4'-P energy: -94.445 tors. eta vs tors. theta energy: -143.252 Dist. restrs. and SS energy: -173.566 (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: 385 Temperature: 1.150000 Total energy: -1706.402680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.402680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.004035 (E_RNA) where: Base-Base interactions energy: -975.883 where: short stacking energy: -452.233 Base-Backbone interact. energy: 0.513 local terms energy: -546.633838 where: bonds (distance) C4'-P energy: -113.950 bonds (distance) P-C4' energy: -125.699 flat angles C4'-P-C4' energy: -115.874 flat angles P-C4'-P energy: -81.427 tors. eta vs tors. theta energy: -109.683 Dist. restrs. and SS energy: -184.399 (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: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1553.766769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.766769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.031760 (E_RNA) where: Base-Base interactions energy: -814.353 where: short stacking energy: -404.031 Base-Backbone interact. energy: 0.293 local terms energy: -564.971467 where: bonds (distance) C4'-P energy: -135.374 bonds (distance) P-C4' energy: -136.114 flat angles C4'-P-C4' energy: -128.730 flat angles P-C4'-P energy: -82.262 tors. eta vs tors. theta energy: -82.492 Dist. restrs. and SS energy: -174.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1423.872672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.872672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.393531 (E_RNA) where: Base-Base interactions energy: -735.875 where: short stacking energy: -360.290 Base-Backbone interact. energy: -0.281 local terms energy: -509.237812 where: bonds (distance) C4'-P energy: -106.631 bonds (distance) P-C4' energy: -119.828 flat angles C4'-P-C4' energy: -132.699 flat angles P-C4'-P energy: -74.472 tors. eta vs tors. theta energy: -75.609 Dist. restrs. and SS energy: -178.479 (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: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1256.908324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.908324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.025060 (E_RNA) where: Base-Base interactions energy: -647.954 where: short stacking energy: -289.905 Base-Backbone interact. energy: -2.477 local terms energy: -421.593376 where: bonds (distance) C4'-P energy: -99.893 bonds (distance) P-C4' energy: -117.891 flat angles C4'-P-C4' energy: -99.907 flat angles P-C4'-P energy: -85.444 tors. eta vs tors. theta energy: -18.459 Dist. restrs. and SS energy: -184.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1146.514301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.514301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.272933 (E_RNA) where: Base-Base interactions energy: -555.702 where: short stacking energy: -240.629 Base-Backbone interact. energy: -1.623 local terms energy: -408.947761 where: bonds (distance) C4'-P energy: -117.669 bonds (distance) P-C4' energy: -121.856 flat angles C4'-P-C4' energy: -100.129 flat angles P-C4'-P energy: -56.529 tors. eta vs tors. theta energy: -12.765 Dist. restrs. and SS energy: -180.241 (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: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -2470.834069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.834069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.372583 (E_RNA) where: Base-Base interactions energy: -1491.780 where: short stacking energy: -713.991 Base-Backbone interact. energy: -1.525 local terms energy: -805.068178 where: bonds (distance) C4'-P energy: -134.428 bonds (distance) P-C4' energy: -151.270 flat angles C4'-P-C4' energy: -173.973 flat angles P-C4'-P energy: -120.844 tors. eta vs tors. theta energy: -224.554 Dist. restrs. and SS energy: -172.461 (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: 386 Temperature: 0.950000 Total energy: -2398.367070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.367070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.894606 (E_RNA) where: Base-Base interactions energy: -1420.805 where: short stacking energy: -707.053 Base-Backbone interact. energy: -0.775 local terms energy: -796.314445 where: bonds (distance) C4'-P energy: -164.254 bonds (distance) P-C4' energy: -135.034 flat angles C4'-P-C4' energy: -168.403 flat angles P-C4'-P energy: -117.274 tors. eta vs tors. theta energy: -211.349 Dist. restrs. and SS energy: -180.472 (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: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -2249.668038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.668038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.407624 (E_RNA) where: Base-Base interactions energy: -1359.538 where: short stacking energy: -643.148 Base-Backbone interact. energy: -2.427 local terms energy: -715.443370 where: bonds (distance) C4'-P energy: -130.943 bonds (distance) P-C4' energy: -130.585 flat angles C4'-P-C4' energy: -160.406 flat angles P-C4'-P energy: -110.334 tors. eta vs tors. theta energy: -183.175 Dist. restrs. and SS energy: -172.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -2054.114391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.114391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.120149 (E_RNA) where: Base-Base interactions energy: -1220.298 where: short stacking energy: -537.637 Base-Backbone interact. energy: -2.495 local terms energy: -659.327097 where: bonds (distance) C4'-P energy: -119.254 bonds (distance) P-C4' energy: -138.117 flat angles C4'-P-C4' energy: -147.042 flat angles P-C4'-P energy: -96.951 tors. eta vs tors. theta energy: -157.962 Dist. restrs. and SS energy: -171.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1873.923957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.923957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.844853 (E_RNA) where: Base-Base interactions energy: -1075.564 where: short stacking energy: -516.423 Base-Backbone interact. energy: 0.947 local terms energy: -625.228291 where: bonds (distance) C4'-P energy: -119.497 bonds (distance) P-C4' energy: -125.522 flat angles C4'-P-C4' energy: -139.462 flat angles P-C4'-P energy: -102.542 tors. eta vs tors. theta energy: -138.205 Dist. restrs. and SS energy: -174.079 (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: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1693.335530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.335530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.678231 (E_RNA) where: Base-Base interactions energy: -954.468 where: short stacking energy: -420.353 Base-Backbone interact. energy: -2.512 local terms energy: -563.698019 where: bonds (distance) C4'-P energy: -120.317 bonds (distance) P-C4' energy: -138.744 flat angles C4'-P-C4' energy: -131.341 flat angles P-C4'-P energy: -83.035 tors. eta vs tors. theta energy: -90.260 Dist. restrs. and SS energy: -172.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1603.232821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.232821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.303077 (E_RNA) where: Base-Base interactions energy: -863.538 where: short stacking energy: -433.141 Base-Backbone interact. energy: -0.482 local terms energy: -562.283257 where: bonds (distance) C4'-P energy: -135.875 bonds (distance) P-C4' energy: -113.625 flat angles C4'-P-C4' energy: -132.430 flat angles P-C4'-P energy: -86.110 tors. eta vs tors. theta energy: -94.243 Dist. restrs. and SS energy: -176.930 (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: 386 Temperature: 1.250000 Total energy: -1378.489608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.489608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.869976 (E_RNA) where: Base-Base interactions energy: -705.033 where: short stacking energy: -322.118 Base-Backbone interact. energy: -3.218 local terms energy: -492.618625 where: bonds (distance) C4'-P energy: -114.227 bonds (distance) P-C4' energy: -129.736 flat angles C4'-P-C4' energy: -125.184 flat angles P-C4'-P energy: -62.241 tors. eta vs tors. theta energy: -61.230 Dist. restrs. and SS energy: -177.620 (S_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: 386 Temperature: 1.300000 Total energy: -1276.881277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.881277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.500970 (E_RNA) where: Base-Base interactions energy: -657.376 where: short stacking energy: -331.444 Base-Backbone interact. energy: -3.465 local terms energy: -433.660783 where: bonds (distance) C4'-P energy: -101.330 bonds (distance) P-C4' energy: -123.570 flat angles C4'-P-C4' energy: -92.810 flat angles P-C4'-P energy: -60.965 tors. eta vs tors. theta energy: -54.986 Dist. restrs. and SS energy: -182.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1197.834508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.834508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.847333 (E_RNA) where: Base-Base interactions energy: -623.010 where: short stacking energy: -315.158 Base-Backbone interact. energy: 2.093 local terms energy: -409.930163 where: bonds (distance) C4'-P energy: -114.701 bonds (distance) P-C4' energy: -102.763 flat angles C4'-P-C4' energy: -114.905 flat angles P-C4'-P energy: -42.507 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: -166.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -2481.758154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.758154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.387765 (E_RNA) where: Base-Base interactions energy: -1506.320 where: short stacking energy: -716.602 Base-Backbone interact. energy: -0.084 local terms energy: -801.984092 where: bonds (distance) C4'-P energy: -139.244 bonds (distance) P-C4' energy: -157.966 flat angles C4'-P-C4' energy: -166.619 flat angles P-C4'-P energy: -114.310 tors. eta vs tors. theta energy: -223.846 Dist. restrs. and SS energy: -173.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -2416.931231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.931231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.351049 (E_RNA) where: Base-Base interactions energy: -1442.216 where: short stacking energy: -687.191 Base-Backbone interact. energy: 1.443 local terms energy: -791.577956 where: bonds (distance) C4'-P energy: -140.171 bonds (distance) P-C4' energy: -151.456 flat angles C4'-P-C4' energy: -174.427 flat angles P-C4'-P energy: -112.938 tors. eta vs tors. theta energy: -212.586 Dist. restrs. and SS energy: -184.580 (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: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -2258.310431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.310431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.128194 (E_RNA) where: Base-Base interactions energy: -1349.227 where: short stacking energy: -646.339 Base-Backbone interact. energy: -4.230 local terms energy: -735.671436 where: bonds (distance) C4'-P energy: -134.378 bonds (distance) P-C4' energy: -136.986 flat angles C4'-P-C4' energy: -156.640 flat angles P-C4'-P energy: -105.261 tors. eta vs tors. theta energy: -202.406 Dist. restrs. and SS energy: -169.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -2077.628069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.628069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.736708 (E_RNA) where: Base-Base interactions energy: -1233.770 where: short stacking energy: -560.187 Base-Backbone interact. energy: -3.036 local terms energy: -665.930814 where: bonds (distance) C4'-P energy: -121.805 bonds (distance) P-C4' energy: -121.015 flat angles C4'-P-C4' energy: -153.509 flat angles P-C4'-P energy: -99.394 tors. eta vs tors. theta energy: -170.208 Dist. restrs. and SS energy: -174.891 (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: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1913.024924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.024924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.517367 (E_RNA) where: Base-Base interactions energy: -1122.949 where: short stacking energy: -519.059 Base-Backbone interact. energy: 1.150 local terms energy: -614.717815 where: bonds (distance) C4'-P energy: -125.868 bonds (distance) P-C4' energy: -130.403 flat angles C4'-P-C4' energy: -145.537 flat angles P-C4'-P energy: -78.247 tors. eta vs tors. theta energy: -134.662 Dist. restrs. and SS energy: -176.508 (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: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1734.663311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.663311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.896457 (E_RNA) where: Base-Base interactions energy: -937.044 where: short stacking energy: -453.474 Base-Backbone interact. energy: 1.863 local terms energy: -614.714947 where: bonds (distance) C4'-P energy: -129.751 bonds (distance) P-C4' energy: -132.990 flat angles C4'-P-C4' energy: -144.320 flat angles P-C4'-P energy: -95.022 tors. eta vs tors. theta energy: -112.632 Dist. restrs. and SS energy: -184.767 (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: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1635.535310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.535310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.626786 (E_RNA) where: Base-Base interactions energy: -888.093 where: short stacking energy: -407.404 Base-Backbone interact. energy: -1.550 local terms energy: -562.984001 where: bonds (distance) C4'-P energy: -118.702 bonds (distance) P-C4' energy: -144.886 flat angles C4'-P-C4' energy: -124.509 flat angles P-C4'-P energy: -70.241 tors. eta vs tors. theta energy: -104.646 Dist. restrs. and SS energy: -182.909 (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: 387 Temperature: 1.250000 Total energy: -1350.818069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.818069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.552860 (E_RNA) where: Base-Base interactions energy: -712.204 where: short stacking energy: -320.738 Base-Backbone interact. energy: -2.234 local terms energy: -454.115182 where: bonds (distance) C4'-P energy: -111.225 bonds (distance) P-C4' energy: -121.660 flat angles C4'-P-C4' energy: -121.678 flat angles P-C4'-P energy: -63.146 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: -182.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1262.671311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.671311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.576385 (E_RNA) where: Base-Base interactions energy: -627.490 where: short stacking energy: -297.018 Base-Backbone interact. energy: 1.838 local terms energy: -456.924363 where: bonds (distance) C4'-P energy: -126.346 bonds (distance) P-C4' energy: -128.503 flat angles C4'-P-C4' energy: -112.032 flat angles P-C4'-P energy: -72.212 tors. eta vs tors. theta energy: -17.831 Dist. restrs. and SS energy: -180.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1202.556028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.556028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.504752 (E_RNA) where: Base-Base interactions energy: -613.684 where: short stacking energy: -266.522 Base-Backbone interact. energy: -0.578 local terms energy: -423.242149 where: bonds (distance) C4'-P energy: -112.753 bonds (distance) P-C4' energy: -127.894 flat angles C4'-P-C4' energy: -105.659 flat angles P-C4'-P energy: -65.766 tors. eta vs tors. theta energy: -11.171 Dist. restrs. and SS energy: -165.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -2507.005084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.005084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.271249 (E_RNA) where: Base-Base interactions energy: -1532.395 where: short stacking energy: -740.013 Base-Backbone interact. energy: -4.857 local terms energy: -795.019075 where: bonds (distance) C4'-P energy: -146.470 bonds (distance) P-C4' energy: -128.900 flat angles C4'-P-C4' energy: -178.385 flat angles P-C4'-P energy: -113.353 tors. eta vs tors. theta energy: -227.911 Dist. restrs. and SS energy: -174.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -2430.602748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.602748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.457512 (E_RNA) where: Base-Base interactions energy: -1457.691 where: short stacking energy: -715.721 Base-Backbone interact. energy: -3.897 local terms energy: -788.869217 where: bonds (distance) C4'-P energy: -157.874 bonds (distance) P-C4' energy: -130.180 flat angles C4'-P-C4' energy: -162.884 flat angles P-C4'-P energy: -115.962 tors. eta vs tors. theta energy: -221.969 Dist. restrs. and SS energy: -180.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -2234.273692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.273692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.195236 (E_RNA) where: Base-Base interactions energy: -1337.666 where: short stacking energy: -643.041 Base-Backbone interact. energy: -2.311 local terms energy: -725.218839 where: bonds (distance) C4'-P energy: -130.155 bonds (distance) P-C4' energy: -136.336 flat angles C4'-P-C4' energy: -166.870 flat angles P-C4'-P energy: -92.729 tors. eta vs tors. theta energy: -199.128 Dist. restrs. and SS energy: -169.078 (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: 388 Temperature: 1.050000 Total energy: -2076.627655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.627655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.499751 (E_RNA) where: Base-Base interactions energy: -1250.194 where: short stacking energy: -566.489 Base-Backbone interact. energy: -2.065 local terms energy: -652.240658 where: bonds (distance) C4'-P energy: -122.405 bonds (distance) P-C4' energy: -127.783 flat angles C4'-P-C4' energy: -139.052 flat angles P-C4'-P energy: -91.895 tors. eta vs tors. theta energy: -171.106 Dist. restrs. and SS energy: -172.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1904.177426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.177426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.932874 (E_RNA) where: Base-Base interactions energy: -1077.454 where: short stacking energy: -524.995 Base-Backbone interact. energy: -2.142 local terms energy: -646.336622 where: bonds (distance) C4'-P energy: -131.257 bonds (distance) P-C4' energy: -146.203 flat angles C4'-P-C4' energy: -148.726 flat angles P-C4'-P energy: -83.563 tors. eta vs tors. theta energy: -136.588 Dist. restrs. and SS energy: -178.245 (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: 388 Temperature: 1.150000 Total energy: -1721.252972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.252972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.367903 (E_RNA) where: Base-Base interactions energy: -938.133 where: short stacking energy: -447.572 Base-Backbone interact. energy: 1.262 local terms energy: -590.496670 where: bonds (distance) C4'-P energy: -116.300 bonds (distance) P-C4' energy: -141.473 flat angles C4'-P-C4' energy: -134.594 flat angles P-C4'-P energy: -94.196 tors. eta vs tors. theta energy: -103.933 Dist. restrs. and SS energy: -193.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1609.681795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.681795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.114118 (E_RNA) where: Base-Base interactions energy: -878.849 where: short stacking energy: -430.383 Base-Backbone interact. energy: -0.385 local terms energy: -557.879890 where: bonds (distance) C4'-P energy: -111.488 bonds (distance) P-C4' energy: -130.234 flat angles C4'-P-C4' energy: -110.540 flat angles P-C4'-P energy: -95.983 tors. eta vs tors. theta energy: -109.635 Dist. restrs. and SS energy: -172.568 (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: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1311.510749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.510749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.110416 (E_RNA) where: Base-Base interactions energy: -677.060 where: short stacking energy: -281.525 Base-Backbone interact. energy: 4.219 local terms energy: -458.269687 where: bonds (distance) C4'-P energy: -117.163 bonds (distance) P-C4' energy: -121.671 flat angles C4'-P-C4' energy: -126.140 flat angles P-C4'-P energy: -64.892 tors. eta vs tors. theta energy: -28.405 Dist. restrs. and SS energy: -180.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1323.729022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.729022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.261165 (E_RNA) where: Base-Base interactions energy: -693.262 where: short stacking energy: -310.847 Base-Backbone interact. energy: 0.678 local terms energy: -461.677195 where: bonds (distance) C4'-P energy: -109.539 bonds (distance) P-C4' energy: -124.819 flat angles C4'-P-C4' energy: -105.725 flat angles P-C4'-P energy: -59.930 tors. eta vs tors. theta energy: -61.664 Dist. restrs. and SS energy: -169.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1179.684805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.684805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.798231 (E_RNA) where: Base-Base interactions energy: -565.328 where: short stacking energy: -266.895 Base-Backbone interact. energy: -0.169 local terms energy: -426.301266 where: bonds (distance) C4'-P energy: -111.184 bonds (distance) P-C4' energy: -110.386 flat angles C4'-P-C4' energy: -108.248 flat angles P-C4'-P energy: -62.446 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: -187.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -2519.120902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.120902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.622639 (E_RNA) where: Base-Base interactions energy: -1540.450 where: short stacking energy: -775.765 Base-Backbone interact. energy: -4.514 local terms energy: -798.658969 where: bonds (distance) C4'-P energy: -140.060 bonds (distance) P-C4' energy: -137.786 flat angles C4'-P-C4' energy: -168.211 flat angles P-C4'-P energy: -118.269 tors. eta vs tors. theta energy: -234.332 Dist. restrs. and SS energy: -175.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -2414.040882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.040882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.603154 (E_RNA) where: Base-Base interactions energy: -1459.508 where: short stacking energy: -677.171 Base-Backbone interact. energy: -2.537 local terms energy: -771.558806 where: bonds (distance) C4'-P energy: -156.142 bonds (distance) P-C4' energy: -137.460 flat angles C4'-P-C4' energy: -143.109 flat angles P-C4'-P energy: -110.664 tors. eta vs tors. theta energy: -224.184 Dist. restrs. and SS energy: -180.438 (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: 389 Temperature: 1.000000 Total energy: -2215.723311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.723311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.763005 (E_RNA) where: Base-Base interactions energy: -1336.587 where: short stacking energy: -641.697 Base-Backbone interact. energy: -0.970 local terms energy: -710.206066 where: bonds (distance) C4'-P energy: -147.135 bonds (distance) P-C4' energy: -133.615 flat angles C4'-P-C4' energy: -154.012 flat angles P-C4'-P energy: -92.818 tors. eta vs tors. theta energy: -182.626 Dist. restrs. and SS energy: -167.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -2054.513349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.513349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.508137 (E_RNA) where: Base-Base interactions energy: -1226.288 where: short stacking energy: -574.521 Base-Backbone interact. energy: -3.810 local terms energy: -655.409804 where: bonds (distance) C4'-P energy: -112.736 bonds (distance) P-C4' energy: -139.439 flat angles C4'-P-C4' energy: -141.957 flat angles P-C4'-P energy: -91.876 tors. eta vs tors. theta energy: -169.402 Dist. restrs. and SS energy: -169.005 (S_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: 389 Temperature: 1.100000 Total energy: -1903.370088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.370088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.641276 (E_RNA) where: Base-Base interactions energy: -1115.058 where: short stacking energy: -540.615 Base-Backbone interact. energy: -2.595 local terms energy: -608.988172 where: bonds (distance) C4'-P energy: -126.838 bonds (distance) P-C4' energy: -123.526 flat angles C4'-P-C4' energy: -128.393 flat angles P-C4'-P energy: -81.669 tors. eta vs tors. theta energy: -148.563 Dist. restrs. and SS energy: -176.729 (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: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1664.132751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.132751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.209004 (E_RNA) where: Base-Base interactions energy: -937.071 where: short stacking energy: -441.711 Base-Backbone interact. energy: 0.483 local terms energy: -542.620959 where: bonds (distance) C4'-P energy: -142.547 bonds (distance) P-C4' energy: -126.521 flat angles C4'-P-C4' energy: -112.963 flat angles P-C4'-P energy: -78.454 tors. eta vs tors. theta energy: -82.136 Dist. restrs. and SS energy: -184.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1612.971062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.971062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.427012 (E_RNA) where: Base-Base interactions energy: -930.825 where: short stacking energy: -416.981 Base-Backbone interact. energy: -2.735 local terms energy: -502.867075 where: bonds (distance) C4'-P energy: -106.738 bonds (distance) P-C4' energy: -111.758 flat angles C4'-P-C4' energy: -133.734 flat angles P-C4'-P energy: -63.925 tors. eta vs tors. theta energy: -86.712 Dist. restrs. and SS energy: -176.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1346.990126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.990126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.780011 (E_RNA) where: Base-Base interactions energy: -675.999 where: short stacking energy: -290.370 Base-Backbone interact. energy: -2.002 local terms energy: -489.778800 where: bonds (distance) C4'-P energy: -112.095 bonds (distance) P-C4' energy: -126.766 flat angles C4'-P-C4' energy: -127.016 flat angles P-C4'-P energy: -75.680 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: -179.210 (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: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1287.410601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.410601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.842318 (E_RNA) where: Base-Base interactions energy: -650.122 where: short stacking energy: -278.049 Base-Backbone interact. energy: -1.598 local terms energy: -466.122639 where: bonds (distance) C4'-P energy: -117.238 bonds (distance) P-C4' energy: -133.053 flat angles C4'-P-C4' energy: -109.530 flat angles P-C4'-P energy: -71.222 tors. eta vs tors. theta energy: -35.080 Dist. restrs. and SS energy: -169.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1190.989891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.989891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.068874 (E_RNA) where: Base-Base interactions energy: -626.093 where: short stacking energy: -274.664 Base-Backbone interact. energy: 6.121 local terms energy: -402.096879 where: bonds (distance) C4'-P energy: -102.659 bonds (distance) P-C4' energy: -104.348 flat angles C4'-P-C4' energy: -112.042 flat angles P-C4'-P energy: -51.586 tors. eta vs tors. theta energy: -31.462 Dist. restrs. and SS energy: -168.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -2506.110129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.110129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.423121 (E_RNA) where: Base-Base interactions energy: -1524.978 where: short stacking energy: -754.094 Base-Backbone interact. energy: -1.687 local terms energy: -804.758235 where: bonds (distance) C4'-P energy: -138.006 bonds (distance) P-C4' energy: -147.335 flat angles C4'-P-C4' energy: -163.890 flat angles P-C4'-P energy: -110.352 tors. eta vs tors. theta energy: -245.174 Dist. restrs. and SS energy: -174.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -2383.388545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.388545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.927934 (E_RNA) where: Base-Base interactions energy: -1445.979 where: short stacking energy: -669.801 Base-Backbone interact. energy: -1.111 local terms energy: -756.838123 where: bonds (distance) C4'-P energy: -138.480 bonds (distance) P-C4' energy: -145.479 flat angles C4'-P-C4' energy: -158.055 flat angles P-C4'-P energy: -106.524 tors. eta vs tors. theta energy: -208.301 Dist. restrs. and SS energy: -179.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -2248.488101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.488101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.494380 (E_RNA) where: Base-Base interactions energy: -1370.528 where: short stacking energy: -633.182 Base-Backbone interact. energy: -2.974 local terms energy: -704.993011 where: bonds (distance) C4'-P energy: -134.680 bonds (distance) P-C4' energy: -117.311 flat angles C4'-P-C4' energy: -165.925 flat angles P-C4'-P energy: -97.401 tors. eta vs tors. theta energy: -189.677 Dist. restrs. and SS energy: -169.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -2043.138787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.138787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.316620 (E_RNA) where: Base-Base interactions energy: -1190.520 where: short stacking energy: -544.712 Base-Backbone interact. energy: -2.236 local terms energy: -680.560578 where: bonds (distance) C4'-P energy: -139.380 bonds (distance) P-C4' energy: -134.170 flat angles C4'-P-C4' energy: -138.582 flat angles P-C4'-P energy: -106.102 tors. eta vs tors. theta energy: -162.327 Dist. restrs. and SS energy: -169.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1934.085900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.085900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.493076 (E_RNA) where: Base-Base interactions energy: -1105.964 where: short stacking energy: -515.265 Base-Backbone interact. energy: -0.517 local terms energy: -654.012896 where: bonds (distance) C4'-P energy: -126.433 bonds (distance) P-C4' energy: -130.478 flat angles C4'-P-C4' energy: -148.608 flat angles P-C4'-P energy: -97.336 tors. eta vs tors. theta energy: -151.157 Dist. restrs. and SS energy: -173.593 (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: 390 Temperature: 1.150000 Total energy: -1687.806116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.806116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.343348 (E_RNA) where: Base-Base interactions energy: -934.923 where: short stacking energy: -457.635 Base-Backbone interact. energy: 0.775 local terms energy: -574.195690 where: bonds (distance) C4'-P energy: -128.762 bonds (distance) P-C4' energy: -137.076 flat angles C4'-P-C4' energy: -128.688 flat angles P-C4'-P energy: -72.998 tors. eta vs tors. theta energy: -106.672 Dist. restrs. and SS energy: -179.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1603.516828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.516828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.051558 (E_RNA) where: Base-Base interactions energy: -879.528 where: short stacking energy: -392.828 Base-Backbone interact. energy: -2.490 local terms energy: -535.033730 where: bonds (distance) C4'-P energy: -117.773 bonds (distance) P-C4' energy: -127.446 flat angles C4'-P-C4' energy: -119.535 flat angles P-C4'-P energy: -93.739 tors. eta vs tors. theta energy: -76.540 Dist. restrs. and SS energy: -186.465 (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: 390 Temperature: 1.250000 Total energy: -1367.934036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.934036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.940014 (E_RNA) where: Base-Base interactions energy: -715.261 where: short stacking energy: -322.558 Base-Backbone interact. energy: -3.983 local terms energy: -489.695776 where: bonds (distance) C4'-P energy: -121.536 bonds (distance) P-C4' energy: -131.648 flat angles C4'-P-C4' energy: -109.859 flat angles P-C4'-P energy: -73.402 tors. eta vs tors. theta energy: -53.251 Dist. restrs. and SS energy: -158.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1247.330167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.330167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.768588 (E_RNA) where: Base-Base interactions energy: -639.501 where: short stacking energy: -290.246 Base-Backbone interact. energy: 2.128 local terms energy: -433.394804 where: bonds (distance) C4'-P energy: -111.764 bonds (distance) P-C4' energy: -112.404 flat angles C4'-P-C4' energy: -94.479 flat angles P-C4'-P energy: -80.493 tors. eta vs tors. theta energy: -34.255 Dist. restrs. and SS energy: -176.562 (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: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1163.136693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.136693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.552840 (E_RNA) where: Base-Base interactions energy: -564.367 where: short stacking energy: -273.803 Base-Backbone interact. energy: 1.350 local terms energy: -416.535247 where: bonds (distance) C4'-P energy: -114.300 bonds (distance) P-C4' energy: -108.776 flat angles C4'-P-C4' energy: -104.682 flat angles P-C4'-P energy: -59.297 tors. eta vs tors. theta energy: -29.480 Dist. restrs. and SS energy: -183.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -2488.926646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.926646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.961332 (E_RNA) where: Base-Base interactions energy: -1504.916 where: short stacking energy: -732.538 Base-Backbone interact. energy: -1.886 local terms energy: -810.159432 where: bonds (distance) C4'-P energy: -147.014 bonds (distance) P-C4' energy: -154.680 flat angles C4'-P-C4' energy: -160.489 flat angles P-C4'-P energy: -116.770 tors. eta vs tors. theta energy: -231.207 Dist. restrs. and SS energy: -171.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -2321.637046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.637046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.755318 (E_RNA) where: Base-Base interactions energy: -1409.642 where: short stacking energy: -666.303 Base-Backbone interact. energy: 3.040 local terms energy: -741.153794 where: bonds (distance) C4'-P energy: -138.938 bonds (distance) P-C4' energy: -162.087 flat angles C4'-P-C4' energy: -158.939 flat angles P-C4'-P energy: -96.164 tors. eta vs tors. theta energy: -185.026 Dist. restrs. and SS energy: -173.882 (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: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -2297.268215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.268215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.262959 (E_RNA) where: Base-Base interactions energy: -1397.625 where: short stacking energy: -684.919 Base-Backbone interact. energy: -3.658 local terms energy: -717.980004 where: bonds (distance) C4'-P energy: -130.718 bonds (distance) P-C4' energy: -121.950 flat angles C4'-P-C4' energy: -161.890 flat angles P-C4'-P energy: -95.114 tors. eta vs tors. theta energy: -208.309 Dist. restrs. and SS energy: -178.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -2052.124164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.124164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.840366 (E_RNA) where: Base-Base interactions energy: -1217.939 where: short stacking energy: -534.364 Base-Backbone interact. energy: -1.721 local terms energy: -656.180314 where: bonds (distance) C4'-P energy: -119.959 bonds (distance) P-C4' energy: -143.721 flat angles C4'-P-C4' energy: -145.213 flat angles P-C4'-P energy: -102.706 tors. eta vs tors. theta energy: -144.581 Dist. restrs. and SS energy: -176.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1931.039518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.039518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.668160 (E_RNA) where: Base-Base interactions energy: -1123.164 where: short stacking energy: -531.884 Base-Backbone interact. energy: 4.903 local terms energy: -642.407464 where: bonds (distance) C4'-P energy: -122.220 bonds (distance) P-C4' energy: -118.025 flat angles C4'-P-C4' energy: -145.705 flat angles P-C4'-P energy: -98.231 tors. eta vs tors. theta energy: -158.227 Dist. restrs. and SS energy: -170.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1684.921193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.921193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.390482 (E_RNA) where: Base-Base interactions energy: -943.051 where: short stacking energy: -435.198 Base-Backbone interact. energy: -4.701 local terms energy: -556.638518 where: bonds (distance) C4'-P energy: -114.841 bonds (distance) P-C4' energy: -126.839 flat angles C4'-P-C4' energy: -132.759 flat angles P-C4'-P energy: -83.969 tors. eta vs tors. theta energy: -98.230 Dist. restrs. and SS energy: -180.531 (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: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1548.195871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.195871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.320440 (E_RNA) where: Base-Base interactions energy: -861.517 where: short stacking energy: -391.397 Base-Backbone interact. energy: -2.581 local terms energy: -509.222653 where: bonds (distance) C4'-P energy: -110.232 bonds (distance) P-C4' energy: -119.932 flat angles C4'-P-C4' energy: -121.135 flat angles P-C4'-P energy: -81.749 tors. eta vs tors. theta energy: -76.174 Dist. restrs. and SS energy: -174.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1317.985199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.985199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.259615 (E_RNA) where: Base-Base interactions energy: -669.498 where: short stacking energy: -326.013 Base-Backbone interact. energy: 3.630 local terms energy: -477.391696 where: bonds (distance) C4'-P energy: -117.784 bonds (distance) P-C4' energy: -131.917 flat angles C4'-P-C4' energy: -108.278 flat angles P-C4'-P energy: -65.572 tors. eta vs tors. theta energy: -53.841 Dist. restrs. and SS energy: -174.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1264.058926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.058926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.076434 (E_RNA) where: Base-Base interactions energy: -635.071 where: short stacking energy: -292.790 Base-Backbone interact. energy: 4.729 local terms energy: -458.734787 where: bonds (distance) C4'-P energy: -112.431 bonds (distance) P-C4' energy: -118.928 flat angles C4'-P-C4' energy: -116.184 flat angles P-C4'-P energy: -66.288 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: -174.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1171.134256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.134256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.052809 (E_RNA) where: Base-Base interactions energy: -575.853 where: short stacking energy: -283.397 Base-Backbone interact. energy: 2.358 local terms energy: -424.557845 where: bonds (distance) C4'-P energy: -107.846 bonds (distance) P-C4' energy: -124.354 flat angles C4'-P-C4' energy: -107.454 flat angles P-C4'-P energy: -55.871 tors. eta vs tors. theta energy: -29.032 Dist. restrs. and SS energy: -173.081 (S_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: 392 Temperature: 0.900000 Total energy: -2479.344094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.344094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.263408 (E_RNA) where: Base-Base interactions energy: -1515.924 where: short stacking energy: -721.865 Base-Backbone interact. energy: 2.178 local terms energy: -791.517176 where: bonds (distance) C4'-P energy: -133.627 bonds (distance) P-C4' energy: -140.768 flat angles C4'-P-C4' energy: -165.709 flat angles P-C4'-P energy: -121.930 tors. eta vs tors. theta energy: -229.484 Dist. restrs. and SS energy: -174.081 (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: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -2307.428154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.428154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.481554 (E_RNA) where: Base-Base interactions energy: -1372.204 where: short stacking energy: -644.363 Base-Backbone interact. energy: -2.739 local terms energy: -764.539304 where: bonds (distance) C4'-P energy: -148.924 bonds (distance) P-C4' energy: -153.126 flat angles C4'-P-C4' energy: -149.225 flat angles P-C4'-P energy: -113.804 tors. eta vs tors. theta energy: -199.461 Dist. restrs. and SS energy: -167.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -2309.641933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.641933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.626315 (E_RNA) where: Base-Base interactions energy: -1382.686 where: short stacking energy: -664.584 Base-Backbone interact. energy: -1.239 local terms energy: -753.700653 where: bonds (distance) C4'-P energy: -146.916 bonds (distance) P-C4' energy: -131.038 flat angles C4'-P-C4' energy: -164.862 flat angles P-C4'-P energy: -99.829 tors. eta vs tors. theta energy: -211.056 Dist. restrs. and SS energy: -172.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -2144.493224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.493224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.857451 (E_RNA) where: Base-Base interactions energy: -1292.101 where: short stacking energy: -616.631 Base-Backbone interact. energy: -0.619 local terms energy: -685.137626 where: bonds (distance) C4'-P energy: -128.069 bonds (distance) P-C4' energy: -138.041 flat angles C4'-P-C4' energy: -148.968 flat angles P-C4'-P energy: -95.017 tors. eta vs tors. theta energy: -175.041 Dist. restrs. and SS energy: -166.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1943.332502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.332502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.127642 (E_RNA) where: Base-Base interactions energy: -1141.415 where: short stacking energy: -554.993 Base-Backbone interact. energy: 1.578 local terms energy: -632.291005 where: bonds (distance) C4'-P energy: -114.614 bonds (distance) P-C4' energy: -132.013 flat angles C4'-P-C4' energy: -134.829 flat angles P-C4'-P energy: -88.672 tors. eta vs tors. theta energy: -162.163 Dist. restrs. and SS energy: -171.205 (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: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1712.067887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.067887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.573884 (E_RNA) where: Base-Base interactions energy: -985.805 where: short stacking energy: -446.765 Base-Backbone interact. energy: 3.652 local terms energy: -553.420565 where: bonds (distance) C4'-P energy: -94.021 bonds (distance) P-C4' energy: -136.553 flat angles C4'-P-C4' energy: -130.313 flat angles P-C4'-P energy: -81.682 tors. eta vs tors. theta energy: -110.851 Dist. restrs. and SS energy: -176.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1572.223070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.223070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.444347 (E_RNA) where: Base-Base interactions energy: -870.861 where: short stacking energy: -407.644 Base-Backbone interact. energy: 3.715 local terms energy: -526.298633 where: bonds (distance) C4'-P energy: -110.671 bonds (distance) P-C4' energy: -112.927 flat angles C4'-P-C4' energy: -129.587 flat angles P-C4'-P energy: -85.304 tors. eta vs tors. theta energy: -87.809 Dist. restrs. and SS energy: -178.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1305.235722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.235722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.346530 (E_RNA) where: Base-Base interactions energy: -675.201 where: short stacking energy: -306.737 Base-Backbone interact. energy: -1.934 local terms energy: -467.211569 where: bonds (distance) C4'-P energy: -110.556 bonds (distance) P-C4' energy: -120.297 flat angles C4'-P-C4' energy: -118.839 flat angles P-C4'-P energy: -78.165 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: -160.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1238.879848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.879848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.409431 (E_RNA) where: Base-Base interactions energy: -626.775 where: short stacking energy: -313.175 Base-Backbone interact. energy: -2.100 local terms energy: -440.533793 where: bonds (distance) C4'-P energy: -98.812 bonds (distance) P-C4' energy: -116.989 flat angles C4'-P-C4' energy: -111.714 flat angles P-C4'-P energy: -71.139 tors. eta vs tors. theta energy: -41.880 Dist. restrs. and SS energy: -169.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1234.578720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.578720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.299394 (E_RNA) where: Base-Base interactions energy: -590.403 where: short stacking energy: -275.899 Base-Backbone interact. energy: -0.450 local terms energy: -469.446918 where: bonds (distance) C4'-P energy: -117.740 bonds (distance) P-C4' energy: -143.971 flat angles C4'-P-C4' energy: -106.732 flat angles P-C4'-P energy: -70.511 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: -174.279 (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: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -2533.609951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.609951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.273489 (E_RNA) where: Base-Base interactions energy: -1548.818 where: short stacking energy: -769.672 Base-Backbone interact. energy: -2.254 local terms energy: -811.201345 where: bonds (distance) C4'-P energy: -149.581 bonds (distance) P-C4' energy: -153.552 flat angles C4'-P-C4' energy: -163.228 flat angles P-C4'-P energy: -99.696 tors. eta vs tors. theta energy: -245.146 Dist. restrs. and SS energy: -171.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -2321.782273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.782273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.438699 (E_RNA) where: Base-Base interactions energy: -1419.614 where: short stacking energy: -667.037 Base-Backbone interact. energy: -2.495 local terms energy: -729.329526 where: bonds (distance) C4'-P energy: -115.707 bonds (distance) P-C4' energy: -137.256 flat angles C4'-P-C4' energy: -153.273 flat angles P-C4'-P energy: -117.404 tors. eta vs tors. theta energy: -205.690 Dist. restrs. and SS energy: -170.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -2312.374564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.374564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.906674 (E_RNA) where: Base-Base interactions energy: -1412.192 where: short stacking energy: -644.987 Base-Backbone interact. energy: -2.287 local terms energy: -724.427542 where: bonds (distance) C4'-P energy: -128.977 bonds (distance) P-C4' energy: -138.868 flat angles C4'-P-C4' energy: -159.520 flat angles P-C4'-P energy: -106.034 tors. eta vs tors. theta energy: -191.029 Dist. restrs. and SS energy: -173.468 (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: 393 Temperature: 1.050000 Total energy: -2082.132193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.132193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.384550 (E_RNA) where: Base-Base interactions energy: -1256.911 where: short stacking energy: -574.467 Base-Backbone interact. energy: 0.394 local terms energy: -657.868182 where: bonds (distance) C4'-P energy: -113.814 bonds (distance) P-C4' energy: -135.697 flat angles C4'-P-C4' energy: -154.696 flat angles P-C4'-P energy: -95.225 tors. eta vs tors. theta energy: -158.436 Dist. restrs. and SS energy: -167.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1931.099223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.099223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.866150 (E_RNA) where: Base-Base interactions energy: -1127.390 where: short stacking energy: -523.533 Base-Backbone interact. energy: -1.103 local terms energy: -629.372401 where: bonds (distance) C4'-P energy: -136.292 bonds (distance) P-C4' energy: -135.179 flat angles C4'-P-C4' energy: -143.743 flat angles P-C4'-P energy: -74.325 tors. eta vs tors. theta energy: -139.832 Dist. restrs. and SS energy: -173.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1715.738591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.738591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.401276 (E_RNA) where: Base-Base interactions energy: -960.973 where: short stacking energy: -472.855 Base-Backbone interact. energy: -2.216 local terms energy: -569.211720 where: bonds (distance) C4'-P energy: -104.137 bonds (distance) P-C4' energy: -116.126 flat angles C4'-P-C4' energy: -141.703 flat angles P-C4'-P energy: -88.511 tors. eta vs tors. theta energy: -118.734 Dist. restrs. and SS energy: -183.337 (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: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1550.425196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.425196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.331601 (E_RNA) where: Base-Base interactions energy: -846.943 where: short stacking energy: -406.324 Base-Backbone interact. energy: -1.640 local terms energy: -523.748913 where: bonds (distance) C4'-P energy: -114.835 bonds (distance) P-C4' energy: -130.771 flat angles C4'-P-C4' energy: -120.133 flat angles P-C4'-P energy: -76.943 tors. eta vs tors. theta energy: -81.067 Dist. restrs. and SS energy: -178.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1348.602924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.602924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.008483 (E_RNA) where: Base-Base interactions energy: -704.558 where: short stacking energy: -353.138 Base-Backbone interact. energy: -0.718 local terms energy: -462.732731 where: bonds (distance) C4'-P energy: -114.201 bonds (distance) P-C4' energy: -115.560 flat angles C4'-P-C4' energy: -111.290 flat angles P-C4'-P energy: -62.948 tors. eta vs tors. theta energy: -58.734 Dist. restrs. and SS energy: -180.594 (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: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1212.229529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.229529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.807966 (E_RNA) where: Base-Base interactions energy: -618.010 where: short stacking energy: -282.619 Base-Backbone interact. energy: 5.702 local terms energy: -426.499635 where: bonds (distance) C4'-P energy: -106.785 bonds (distance) P-C4' energy: -130.853 flat angles C4'-P-C4' energy: -93.429 flat angles P-C4'-P energy: -69.558 tors. eta vs tors. theta energy: -25.874 Dist. restrs. and SS energy: -173.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1214.719976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.719976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.615253 (E_RNA) where: Base-Base interactions energy: -636.842 where: short stacking energy: -291.925 Base-Backbone interact. energy: -0.033 local terms energy: -391.740608 where: bonds (distance) C4'-P energy: -96.134 bonds (distance) P-C4' energy: -95.275 flat angles C4'-P-C4' energy: -113.784 flat angles P-C4'-P energy: -57.284 tors. eta vs tors. theta energy: -29.264 Dist. restrs. and SS energy: -186.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -2511.753890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.753890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.985243 (E_RNA) where: Base-Base interactions energy: -1526.225 where: short stacking energy: -753.218 Base-Backbone interact. energy: 2.051 local terms energy: -823.811560 where: bonds (distance) C4'-P energy: -139.411 bonds (distance) P-C4' energy: -145.627 flat angles C4'-P-C4' energy: -183.624 flat angles P-C4'-P energy: -114.937 tors. eta vs tors. theta energy: -240.212 Dist. restrs. and SS energy: -163.769 (S_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: 394 Temperature: 0.950000 Total energy: -2326.138827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.138827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.924384 (E_RNA) where: Base-Base interactions energy: -1378.120 where: short stacking energy: -667.829 Base-Backbone interact. energy: -0.224 local terms energy: -776.580641 where: bonds (distance) C4'-P energy: -140.767 bonds (distance) P-C4' energy: -146.578 flat angles C4'-P-C4' energy: -165.723 flat angles P-C4'-P energy: -106.483 tors. eta vs tors. theta energy: -217.030 Dist. restrs. and SS energy: -171.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -2304.246533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.246533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.202304 (E_RNA) where: Base-Base interactions energy: -1427.904 where: short stacking energy: -674.334 Base-Backbone interact. energy: -2.875 local terms energy: -710.423663 where: bonds (distance) C4'-P energy: -130.921 bonds (distance) P-C4' energy: -130.361 flat angles C4'-P-C4' energy: -160.922 flat angles P-C4'-P energy: -93.845 tors. eta vs tors. theta energy: -194.376 Dist. restrs. and SS energy: -163.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -2059.661856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.661856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.996720 (E_RNA) where: Base-Base interactions energy: -1223.552 where: short stacking energy: -588.135 Base-Backbone interact. energy: -1.428 local terms energy: -677.017372 where: bonds (distance) C4'-P energy: -148.267 bonds (distance) P-C4' energy: -120.030 flat angles C4'-P-C4' energy: -141.537 flat angles P-C4'-P energy: -105.437 tors. eta vs tors. theta energy: -161.747 Dist. restrs. and SS energy: -157.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1905.063291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.063291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.126353 (E_RNA) where: Base-Base interactions energy: -1102.204 where: short stacking energy: -522.347 Base-Backbone interact. energy: 1.279 local terms energy: -632.200829 where: bonds (distance) C4'-P energy: -139.237 bonds (distance) P-C4' energy: -129.706 flat angles C4'-P-C4' energy: -143.993 flat angles P-C4'-P energy: -83.888 tors. eta vs tors. theta energy: -135.377 Dist. restrs. and SS energy: -171.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1662.486312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.486312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.668498 (E_RNA) where: Base-Base interactions energy: -917.408 where: short stacking energy: -415.898 Base-Backbone interact. energy: 1.519 local terms energy: -563.780116 where: bonds (distance) C4'-P energy: -126.646 bonds (distance) P-C4' energy: -141.950 flat angles C4'-P-C4' energy: -139.543 flat angles P-C4'-P energy: -79.314 tors. eta vs tors. theta energy: -76.327 Dist. restrs. and SS energy: -182.818 (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: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1568.736592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.736592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.849178 (E_RNA) where: Base-Base interactions energy: -844.195 where: short stacking energy: -398.842 Base-Backbone interact. energy: -1.736 local terms energy: -548.918720 where: bonds (distance) C4'-P energy: -119.545 bonds (distance) P-C4' energy: -129.424 flat angles C4'-P-C4' energy: -131.721 flat angles P-C4'-P energy: -86.662 tors. eta vs tors. theta energy: -81.567 Dist. restrs. and SS energy: -173.887 (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: 394 Temperature: 1.250000 Total energy: -1355.630438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.630438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.426433 (E_RNA) where: Base-Base interactions energy: -680.066 where: short stacking energy: -307.850 Base-Backbone interact. energy: 4.793 local terms energy: -491.152798 where: bonds (distance) C4'-P energy: -124.766 bonds (distance) P-C4' energy: -125.588 flat angles C4'-P-C4' energy: -117.756 flat angles P-C4'-P energy: -71.162 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: -189.204 (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: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1291.734977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.734977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.201414 (E_RNA) where: Base-Base interactions energy: -649.596 where: short stacking energy: -307.370 Base-Backbone interact. energy: -0.791 local terms energy: -464.814502 where: bonds (distance) C4'-P energy: -128.070 bonds (distance) P-C4' energy: -126.959 flat angles C4'-P-C4' energy: -94.621 flat angles P-C4'-P energy: -76.939 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: -176.534 (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: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1211.696234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.696234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.781584 (E_RNA) where: Base-Base interactions energy: -624.942 where: short stacking energy: -299.042 Base-Backbone interact. energy: -1.056 local terms energy: -407.783375 where: bonds (distance) C4'-P energy: -103.892 bonds (distance) P-C4' energy: -111.060 flat angles C4'-P-C4' energy: -95.034 flat angles P-C4'-P energy: -68.401 tors. eta vs tors. theta energy: -29.397 Dist. restrs. and SS energy: -177.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -2509.960338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.960338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.581171 (E_RNA) where: Base-Base interactions energy: -1491.063 where: short stacking energy: -726.871 Base-Backbone interact. energy: -3.004 local terms energy: -843.514852 where: bonds (distance) C4'-P energy: -156.612 bonds (distance) P-C4' energy: -144.929 flat angles C4'-P-C4' energy: -180.721 flat angles P-C4'-P energy: -116.895 tors. eta vs tors. theta energy: -244.357 Dist. restrs. and SS energy: -172.379 (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: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -2392.322652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.322652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.237553 (E_RNA) where: Base-Base interactions energy: -1427.522 where: short stacking energy: -677.337 Base-Backbone interact. energy: -2.847 local terms energy: -784.868776 where: bonds (distance) C4'-P energy: -143.346 bonds (distance) P-C4' energy: -145.659 flat angles C4'-P-C4' energy: -154.462 flat angles P-C4'-P energy: -119.879 tors. eta vs tors. theta energy: -221.523 Dist. restrs. and SS energy: -177.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -2276.182119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.182119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.249384 (E_RNA) where: Base-Base interactions energy: -1371.787 where: short stacking energy: -662.954 Base-Backbone interact. energy: -3.361 local terms energy: -737.101121 where: bonds (distance) C4'-P energy: -140.367 bonds (distance) P-C4' energy: -144.452 flat angles C4'-P-C4' energy: -149.163 flat angles P-C4'-P energy: -96.927 tors. eta vs tors. theta energy: -206.193 Dist. restrs. and SS energy: -163.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -2047.058839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.058839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.252738 (E_RNA) where: Base-Base interactions energy: -1208.931 where: short stacking energy: -548.327 Base-Backbone interact. energy: -0.113 local terms energy: -670.208679 where: bonds (distance) C4'-P energy: -133.939 bonds (distance) P-C4' energy: -137.051 flat angles C4'-P-C4' energy: -143.121 flat angles P-C4'-P energy: -95.637 tors. eta vs tors. theta energy: -160.461 Dist. restrs. and SS energy: -167.806 (S_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: 395 Temperature: 1.100000 Total energy: -1964.324337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.324337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.962771 (E_RNA) where: Base-Base interactions energy: -1140.594 where: short stacking energy: -547.497 Base-Backbone interact. energy: -1.411 local terms energy: -653.957742 where: bonds (distance) C4'-P energy: -128.368 bonds (distance) P-C4' energy: -122.464 flat angles C4'-P-C4' energy: -140.359 flat angles P-C4'-P energy: -98.902 tors. eta vs tors. theta energy: -163.864 Dist. restrs. and SS energy: -168.362 (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: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1684.604030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.604030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.304791 (E_RNA) where: Base-Base interactions energy: -913.933 where: short stacking energy: -457.285 Base-Backbone interact. energy: 1.516 local terms energy: -574.888237 where: bonds (distance) C4'-P energy: -139.447 bonds (distance) P-C4' energy: -127.283 flat angles C4'-P-C4' energy: -122.543 flat angles P-C4'-P energy: -70.925 tors. eta vs tors. theta energy: -114.691 Dist. restrs. and SS energy: -197.299 (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: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1520.101362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.101362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.671585 (E_RNA) where: Base-Base interactions energy: -804.258 where: short stacking energy: -374.079 Base-Backbone interact. energy: -0.539 local terms energy: -535.875095 where: bonds (distance) C4'-P energy: -129.836 bonds (distance) P-C4' energy: -129.509 flat angles C4'-P-C4' energy: -129.331 flat angles P-C4'-P energy: -74.290 tors. eta vs tors. theta energy: -72.909 Dist. restrs. and SS energy: -179.430 (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: 395 Temperature: 1.250000 Total energy: -1333.555320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.555320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.342857 (E_RNA) where: Base-Base interactions energy: -698.099 where: short stacking energy: -322.916 Base-Backbone interact. energy: 3.205 local terms energy: -462.448657 where: bonds (distance) C4'-P energy: -113.563 bonds (distance) P-C4' energy: -121.704 flat angles C4'-P-C4' energy: -117.567 flat angles P-C4'-P energy: -57.890 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: -176.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1325.284554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.284554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.383130 (E_RNA) where: Base-Base interactions energy: -647.041 where: short stacking energy: -282.075 Base-Backbone interact. energy: -3.550 local terms energy: -484.792660 where: bonds (distance) C4'-P energy: -133.167 bonds (distance) P-C4' energy: -131.865 flat angles C4'-P-C4' energy: -114.142 flat angles P-C4'-P energy: -64.563 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: -189.901 (S_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: -1171.966523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.966523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.603662 (E_RNA) where: Base-Base interactions energy: -578.538 where: short stacking energy: -274.501 Base-Backbone interact. energy: 2.254 local terms energy: -412.319573 where: bonds (distance) C4'-P energy: -117.264 bonds (distance) P-C4' energy: -114.589 flat angles C4'-P-C4' energy: -104.539 flat angles P-C4'-P energy: -70.193 tors. eta vs tors. theta energy: -5.735 Dist. restrs. and SS energy: -183.363 (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: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -2515.888327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.888327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.726984 (E_RNA) where: Base-Base interactions energy: -1527.004 where: short stacking energy: -743.766 Base-Backbone interact. energy: -4.822 local terms energy: -816.901400 where: bonds (distance) C4'-P energy: -146.235 bonds (distance) P-C4' energy: -155.445 flat angles C4'-P-C4' energy: -168.064 flat angles P-C4'-P energy: -117.919 tors. eta vs tors. theta energy: -229.239 Dist. restrs. and SS energy: -167.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -2397.498959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.498959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.147295 (E_RNA) where: Base-Base interactions energy: -1460.792 where: short stacking energy: -710.294 Base-Backbone interact. energy: -1.058 local terms energy: -762.297313 where: bonds (distance) C4'-P energy: -143.435 bonds (distance) P-C4' energy: -134.275 flat angles C4'-P-C4' energy: -164.499 flat angles P-C4'-P energy: -105.051 tors. eta vs tors. theta energy: -215.038 Dist. restrs. and SS energy: -173.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -2262.187219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.187219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.034958 (E_RNA) where: Base-Base interactions energy: -1387.093 where: short stacking energy: -673.711 Base-Backbone interact. energy: -0.573 local terms energy: -707.369303 where: bonds (distance) C4'-P energy: -123.675 bonds (distance) P-C4' energy: -132.339 flat angles C4'-P-C4' energy: -164.128 flat angles P-C4'-P energy: -91.672 tors. eta vs tors. theta energy: -195.554 Dist. restrs. and SS energy: -167.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -2038.298564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.298564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.748725 (E_RNA) where: Base-Base interactions energy: -1212.118 where: short stacking energy: -558.225 Base-Backbone interact. energy: 8.186 local terms energy: -675.816922 where: bonds (distance) C4'-P energy: -133.211 bonds (distance) P-C4' energy: -142.839 flat angles C4'-P-C4' energy: -156.991 flat angles P-C4'-P energy: -77.633 tors. eta vs tors. theta energy: -165.142 Dist. restrs. and SS energy: -158.550 (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: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -2018.973117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.973117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.350933 (E_RNA) where: Base-Base interactions energy: -1199.250 where: short stacking energy: -547.628 Base-Backbone interact. energy: -0.362 local terms energy: -654.739731 where: bonds (distance) C4'-P energy: -121.055 bonds (distance) P-C4' energy: -146.256 flat angles C4'-P-C4' energy: -146.626 flat angles P-C4'-P energy: -84.579 tors. eta vs tors. theta energy: -156.224 Dist. restrs. and SS energy: -164.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1694.457007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.457007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.329397 (E_RNA) where: Base-Base interactions energy: -970.383 where: short stacking energy: -452.876 Base-Backbone interact. energy: -1.988 local terms energy: -533.958513 where: bonds (distance) C4'-P energy: -119.338 bonds (distance) P-C4' energy: -112.442 flat angles C4'-P-C4' energy: -125.578 flat angles P-C4'-P energy: -65.632 tors. eta vs tors. theta energy: -110.968 Dist. restrs. and SS energy: -188.128 (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: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1520.895952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.895952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.994613 (E_RNA) where: Base-Base interactions energy: -805.318 where: short stacking energy: -382.005 Base-Backbone interact. energy: 0.072 local terms energy: -521.748636 where: bonds (distance) C4'-P energy: -134.207 bonds (distance) P-C4' energy: -117.673 flat angles C4'-P-C4' energy: -141.002 flat angles P-C4'-P energy: -64.538 tors. eta vs tors. theta energy: -64.329 Dist. restrs. and SS energy: -193.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1313.809706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.809706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.109063 (E_RNA) where: Base-Base interactions energy: -654.380 where: short stacking energy: -318.005 Base-Backbone interact. energy: 0.803 local terms energy: -479.532928 where: bonds (distance) C4'-P energy: -116.353 bonds (distance) P-C4' energy: -140.958 flat angles C4'-P-C4' energy: -100.739 flat angles P-C4'-P energy: -80.702 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: -180.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1358.707165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.707165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.961731 (E_RNA) where: Base-Base interactions energy: -730.929 where: short stacking energy: -302.358 Base-Backbone interact. energy: -1.952 local terms energy: -445.080577 where: bonds (distance) C4'-P energy: -117.133 bonds (distance) P-C4' energy: -106.098 flat angles C4'-P-C4' energy: -122.886 flat angles P-C4'-P energy: -57.404 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: -180.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1160.471045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.471045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.487702 (E_RNA) where: Base-Base interactions energy: -583.325 where: short stacking energy: -258.143 Base-Backbone interact. energy: -0.635 local terms energy: -394.527874 where: bonds (distance) C4'-P energy: -94.123 bonds (distance) P-C4' energy: -128.039 flat angles C4'-P-C4' energy: -87.351 flat angles P-C4'-P energy: -68.615 tors. eta vs tors. theta energy: -16.399 Dist. restrs. and SS energy: -181.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -2545.915348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.915348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.154218 (E_RNA) where: Base-Base interactions energy: -1558.928 where: short stacking energy: -773.319 Base-Backbone interact. energy: -3.832 local terms energy: -813.394733 where: bonds (distance) C4'-P energy: -150.311 bonds (distance) P-C4' energy: -152.124 flat angles C4'-P-C4' energy: -167.070 flat angles P-C4'-P energy: -103.183 tors. eta vs tors. theta energy: -240.705 Dist. restrs. and SS energy: -169.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -2432.669706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.669706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.427499 (E_RNA) where: Base-Base interactions energy: -1473.876 where: short stacking energy: -725.849 Base-Backbone interact. energy: -1.918 local terms energy: -785.633430 where: bonds (distance) C4'-P energy: -144.429 bonds (distance) P-C4' energy: -143.869 flat angles C4'-P-C4' energy: -166.663 flat angles P-C4'-P energy: -100.703 tors. eta vs tors. theta energy: -229.970 Dist. restrs. and SS energy: -171.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -2301.665926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.665926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.784830 (E_RNA) where: Base-Base interactions energy: -1405.523 where: short stacking energy: -646.978 Base-Backbone interact. energy: -2.819 local terms energy: -722.442445 where: bonds (distance) C4'-P energy: -124.556 bonds (distance) P-C4' energy: -147.798 flat angles C4'-P-C4' energy: -153.783 flat angles P-C4'-P energy: -93.841 tors. eta vs tors. theta energy: -202.465 Dist. restrs. and SS energy: -170.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -2047.020317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.020317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.620640 (E_RNA) where: Base-Base interactions energy: -1193.810 where: short stacking energy: -555.763 Base-Backbone interact. energy: -1.498 local terms energy: -685.312103 where: bonds (distance) C4'-P energy: -130.412 bonds (distance) P-C4' energy: -137.283 flat angles C4'-P-C4' energy: -153.302 flat angles P-C4'-P energy: -111.244 tors. eta vs tors. theta energy: -153.071 Dist. restrs. and SS energy: -166.400 (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: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1993.258107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.258107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.162703 (E_RNA) where: Base-Base interactions energy: -1160.236 where: short stacking energy: -549.829 Base-Backbone interact. energy: -1.110 local terms energy: -656.816913 where: bonds (distance) C4'-P energy: -131.289 bonds (distance) P-C4' energy: -132.242 flat angles C4'-P-C4' energy: -148.422 flat angles P-C4'-P energy: -86.207 tors. eta vs tors. theta energy: -158.657 Dist. restrs. and SS energy: -175.095 (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: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1698.673656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.673656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.271395 (E_RNA) where: Base-Base interactions energy: -936.070 where: short stacking energy: -455.958 Base-Backbone interact. energy: 1.913 local terms energy: -585.114406 where: bonds (distance) C4'-P energy: -128.375 bonds (distance) P-C4' energy: -142.197 flat angles C4'-P-C4' energy: -145.184 flat angles P-C4'-P energy: -76.986 tors. eta vs tors. theta energy: -92.372 Dist. restrs. and SS energy: -179.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1589.973084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.973084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.455793 (E_RNA) where: Base-Base interactions energy: -873.713 where: short stacking energy: -416.273 Base-Backbone interact. energy: 0.791 local terms energy: -537.533484 where: bonds (distance) C4'-P energy: -102.572 bonds (distance) P-C4' energy: -146.978 flat angles C4'-P-C4' energy: -111.583 flat angles P-C4'-P energy: -78.877 tors. eta vs tors. theta energy: -97.523 Dist. restrs. and SS energy: -179.517 (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: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1325.623532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.623532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.118317 (E_RNA) where: Base-Base interactions energy: -681.344 where: short stacking energy: -330.744 Base-Backbone interact. energy: 6.240 local terms energy: -482.013523 where: bonds (distance) C4'-P energy: -107.435 bonds (distance) P-C4' energy: -123.863 flat angles C4'-P-C4' energy: -119.198 flat angles P-C4'-P energy: -72.192 tors. eta vs tors. theta energy: -59.326 Dist. restrs. and SS energy: -168.505 (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: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1333.369937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.369937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.641838 (E_RNA) where: Base-Base interactions energy: -706.159 where: short stacking energy: -317.376 Base-Backbone interact. energy: 0.711 local terms energy: -440.193774 where: bonds (distance) C4'-P energy: -106.999 bonds (distance) P-C4' energy: -117.912 flat angles C4'-P-C4' energy: -106.648 flat angles P-C4'-P energy: -63.185 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: -187.728 (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: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1221.992738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.992738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.600705 (E_RNA) where: Base-Base interactions energy: -596.325 where: short stacking energy: -281.681 Base-Backbone interact. energy: 2.385 local terms energy: -439.660887 where: bonds (distance) C4'-P energy: -108.511 bonds (distance) P-C4' energy: -115.721 flat angles C4'-P-C4' energy: -106.469 flat angles P-C4'-P energy: -70.261 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: -188.392 (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: 398 Temperature: 0.900000 Total energy: -2502.563323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.563323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.870491 (E_RNA) where: Base-Base interactions energy: -1512.350 where: short stacking energy: -721.769 Base-Backbone interact. energy: -1.062 local terms energy: -813.458399 where: bonds (distance) C4'-P energy: -150.154 bonds (distance) P-C4' energy: -142.931 flat angles C4'-P-C4' energy: -173.523 flat angles P-C4'-P energy: -114.859 tors. eta vs tors. theta energy: -231.991 Dist. restrs. and SS energy: -175.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -2419.118578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.118578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.772541 (E_RNA) where: Base-Base interactions energy: -1470.293 where: short stacking energy: -715.855 Base-Backbone interact. energy: -2.457 local terms energy: -773.023089 where: bonds (distance) C4'-P energy: -155.339 bonds (distance) P-C4' energy: -142.597 flat angles C4'-P-C4' energy: -150.237 flat angles P-C4'-P energy: -101.231 tors. eta vs tors. theta energy: -223.620 Dist. restrs. and SS energy: -173.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -2285.852243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.852243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.915242 (E_RNA) where: Base-Base interactions energy: -1412.269 where: short stacking energy: -666.974 Base-Backbone interact. energy: -0.512 local terms energy: -704.134346 where: bonds (distance) C4'-P energy: -126.366 bonds (distance) P-C4' energy: -130.321 flat angles C4'-P-C4' energy: -147.600 flat angles P-C4'-P energy: -97.876 tors. eta vs tors. theta energy: -201.972 Dist. restrs. and SS energy: -168.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -2031.242649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.242649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.628595 (E_RNA) where: Base-Base interactions energy: -1205.152 where: short stacking energy: -560.420 Base-Backbone interact. energy: -2.400 local terms energy: -650.076122 where: bonds (distance) C4'-P energy: -123.441 bonds (distance) P-C4' energy: -139.945 flat angles C4'-P-C4' energy: -143.445 flat angles P-C4'-P energy: -89.768 tors. eta vs tors. theta energy: -153.478 Dist. restrs. and SS energy: -173.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -2012.787978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.787978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.769628 (E_RNA) where: Base-Base interactions energy: -1210.198 where: short stacking energy: -557.980 Base-Backbone interact. energy: -2.301 local terms energy: -634.269942 where: bonds (distance) C4'-P energy: -132.335 bonds (distance) P-C4' energy: -121.607 flat angles C4'-P-C4' energy: -143.103 flat angles P-C4'-P energy: -82.346 tors. eta vs tors. theta energy: -154.879 Dist. restrs. and SS energy: -166.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1666.960420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.960420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.333125 (E_RNA) where: Base-Base interactions energy: -916.249 where: short stacking energy: -445.009 Base-Backbone interact. energy: 4.475 local terms energy: -579.559531 where: bonds (distance) C4'-P energy: -124.102 bonds (distance) P-C4' energy: -135.065 flat angles C4'-P-C4' energy: -141.456 flat angles P-C4'-P energy: -95.377 tors. eta vs tors. theta energy: -83.559 Dist. restrs. and SS energy: -175.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1534.547112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.547112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.366819 (E_RNA) where: Base-Base interactions energy: -833.868 where: short stacking energy: -386.646 Base-Backbone interact. energy: -3.421 local terms energy: -526.077650 where: bonds (distance) C4'-P energy: -106.507 bonds (distance) P-C4' energy: -123.510 flat angles C4'-P-C4' energy: -130.295 flat angles P-C4'-P energy: -87.302 tors. eta vs tors. theta energy: -78.463 Dist. restrs. and SS energy: -171.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1362.553299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.553299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.761205 (E_RNA) where: Base-Base interactions energy: -700.126 where: short stacking energy: -333.220 Base-Backbone interact. energy: -4.023 local terms energy: -499.612253 where: bonds (distance) C4'-P energy: -125.290 bonds (distance) P-C4' energy: -122.907 flat angles C4'-P-C4' energy: -106.863 flat angles P-C4'-P energy: -92.371 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: -158.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1274.902742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.902742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.533688 (E_RNA) where: Base-Base interactions energy: -643.246 where: short stacking energy: -303.828 Base-Backbone interact. energy: -5.006 local terms energy: -447.281632 where: bonds (distance) C4'-P energy: -112.229 bonds (distance) P-C4' energy: -108.312 flat angles C4'-P-C4' energy: -124.785 flat angles P-C4'-P energy: -56.300 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: -179.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1200.902050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.902050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.835087 (E_RNA) where: Base-Base interactions energy: -596.789 where: short stacking energy: -250.106 Base-Backbone interact. energy: 3.203 local terms energy: -439.248797 where: bonds (distance) C4'-P energy: -115.294 bonds (distance) P-C4' energy: -122.875 flat angles C4'-P-C4' energy: -112.825 flat angles P-C4'-P energy: -73.414 tors. eta vs tors. theta energy: -14.841 Dist. restrs. and SS energy: -168.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -2504.014887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.014887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.221930 (E_RNA) where: Base-Base interactions energy: -1532.843 where: short stacking energy: -761.890 Base-Backbone interact. energy: 0.341 local terms energy: -800.720166 where: bonds (distance) C4'-P energy: -132.280 bonds (distance) P-C4' energy: -139.720 flat angles C4'-P-C4' energy: -175.342 flat angles P-C4'-P energy: -111.962 tors. eta vs tors. theta energy: -241.417 Dist. restrs. and SS energy: -170.793 (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: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -2384.557060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.557060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.182244 (E_RNA) where: Base-Base interactions energy: -1427.419 where: short stacking energy: -666.314 Base-Backbone interact. energy: 0.236 local terms energy: -784.998959 where: bonds (distance) C4'-P energy: -151.697 bonds (distance) P-C4' energy: -145.574 flat angles C4'-P-C4' energy: -177.765 flat angles P-C4'-P energy: -110.299 tors. eta vs tors. theta energy: -199.664 Dist. restrs. and SS energy: -172.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -2233.849539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.849539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.839936 (E_RNA) where: Base-Base interactions energy: -1334.690 where: short stacking energy: -617.913 Base-Backbone interact. energy: -3.635 local terms energy: -722.515265 where: bonds (distance) C4'-P energy: -136.082 bonds (distance) P-C4' energy: -142.250 flat angles C4'-P-C4' energy: -155.732 flat angles P-C4'-P energy: -96.185 tors. eta vs tors. theta energy: -192.265 Dist. restrs. and SS energy: -173.010 (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: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -2103.826273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.826273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.980653 (E_RNA) where: Base-Base interactions energy: -1233.410 where: short stacking energy: -584.453 Base-Backbone interact. energy: -3.028 local terms energy: -700.542436 where: bonds (distance) C4'-P energy: -143.168 bonds (distance) P-C4' energy: -134.206 flat angles C4'-P-C4' energy: -149.649 flat angles P-C4'-P energy: -103.887 tors. eta vs tors. theta energy: -169.632 Dist. restrs. and SS energy: -166.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1913.929331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.929331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.819702 (E_RNA) where: Base-Base interactions energy: -1103.853 where: short stacking energy: -498.903 Base-Backbone interact. energy: -0.688 local terms energy: -636.278946 where: bonds (distance) C4'-P energy: -136.245 bonds (distance) P-C4' energy: -125.962 flat angles C4'-P-C4' energy: -151.284 flat angles P-C4'-P energy: -86.698 tors. eta vs tors. theta energy: -136.090 Dist. restrs. and SS energy: -173.110 (S_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: 399 Temperature: 1.150000 Total energy: -1666.043346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.043346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.299285 (E_RNA) where: Base-Base interactions energy: -918.514 where: short stacking energy: -436.305 Base-Backbone interact. energy: 0.436 local terms energy: -564.220875 where: bonds (distance) C4'-P energy: -114.373 bonds (distance) P-C4' energy: -130.263 flat angles C4'-P-C4' energy: -139.231 flat angles P-C4'-P energy: -85.853 tors. eta vs tors. theta energy: -94.502 Dist. restrs. and SS energy: -183.744 (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: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1464.786285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.786285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.959274 (E_RNA) where: Base-Base interactions energy: -777.040 where: short stacking energy: -348.693 Base-Backbone interact. energy: -1.572 local terms energy: -510.347294 where: bonds (distance) C4'-P energy: -119.892 bonds (distance) P-C4' energy: -123.685 flat angles C4'-P-C4' energy: -131.878 flat angles P-C4'-P energy: -79.951 tors. eta vs tors. theta energy: -54.941 Dist. restrs. and SS energy: -175.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1387.208612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.208612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.500235 (E_RNA) where: Base-Base interactions energy: -709.293 where: short stacking energy: -334.910 Base-Backbone interact. energy: -0.118 local terms energy: -496.089407 where: bonds (distance) C4'-P energy: -113.831 bonds (distance) P-C4' energy: -125.696 flat angles C4'-P-C4' energy: -109.518 flat angles P-C4'-P energy: -74.065 tors. eta vs tors. theta energy: -72.980 Dist. restrs. and SS energy: -181.708 (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: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1343.655111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.655111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.818217 (E_RNA) where: Base-Base interactions energy: -682.688 where: short stacking energy: -308.448 Base-Backbone interact. energy: -4.422 local terms energy: -474.707766 where: bonds (distance) C4'-P energy: -112.693 bonds (distance) P-C4' energy: -118.792 flat angles C4'-P-C4' energy: -114.633 flat angles P-C4'-P energy: -77.534 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: -181.837 (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: 399 Temperature: 1.350000 Total energy: -1209.591545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.591545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.596516 (E_RNA) where: Base-Base interactions energy: -602.686 where: short stacking energy: -262.602 Base-Backbone interact. energy: 4.529 local terms energy: -436.439707 where: bonds (distance) C4'-P energy: -122.606 bonds (distance) P-C4' energy: -123.340 flat angles C4'-P-C4' energy: -91.710 flat angles P-C4'-P energy: -81.872 tors. eta vs tors. theta energy: -16.911 Dist. restrs. and SS energy: -174.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -2506.764390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.764390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.099995 (E_RNA) where: Base-Base interactions energy: -1509.759 where: short stacking energy: -755.079 Base-Backbone interact. energy: -2.661 local terms energy: -821.679236 where: bonds (distance) C4'-P energy: -146.231 bonds (distance) P-C4' energy: -147.881 flat angles C4'-P-C4' energy: -171.406 flat angles P-C4'-P energy: -115.843 tors. eta vs tors. theta energy: -240.319 Dist. restrs. and SS energy: -172.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -2440.527830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.527830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.031171 (E_RNA) where: Base-Base interactions energy: -1472.215 where: short stacking energy: -710.330 Base-Backbone interact. energy: -2.004 local terms energy: -787.811985 where: bonds (distance) C4'-P energy: -149.108 bonds (distance) P-C4' energy: -133.033 flat angles C4'-P-C4' energy: -171.020 flat angles P-C4'-P energy: -111.377 tors. eta vs tors. theta energy: -223.273 Dist. restrs. and SS energy: -178.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -2230.929953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.929953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.437895 (E_RNA) where: Base-Base interactions energy: -1354.447 where: short stacking energy: -627.017 Base-Backbone interact. energy: 0.013 local terms energy: -710.004601 where: bonds (distance) C4'-P energy: -133.471 bonds (distance) P-C4' energy: -128.483 flat angles C4'-P-C4' energy: -165.076 flat angles P-C4'-P energy: -96.629 tors. eta vs tors. theta energy: -186.347 Dist. restrs. and SS energy: -166.492 (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: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -2116.125155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.125155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.887317 (E_RNA) where: Base-Base interactions energy: -1251.710 where: short stacking energy: -597.539 Base-Backbone interact. energy: -0.961 local terms energy: -695.216446 where: bonds (distance) C4'-P energy: -132.821 bonds (distance) P-C4' energy: -136.962 flat angles C4'-P-C4' energy: -156.336 flat angles P-C4'-P energy: -97.480 tors. eta vs tors. theta energy: -171.616 Dist. restrs. and SS energy: -168.238 (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: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1940.495433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.495433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.956240 (E_RNA) where: Base-Base interactions energy: -1158.292 where: short stacking energy: -506.524 Base-Backbone interact. energy: 0.988 local terms energy: -617.651629 where: bonds (distance) C4'-P energy: -120.484 bonds (distance) P-C4' energy: -136.807 flat angles C4'-P-C4' energy: -137.564 flat angles P-C4'-P energy: -77.464 tors. eta vs tors. theta energy: -145.334 Dist. restrs. and SS energy: -165.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1730.943923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.943923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.934187 (E_RNA) where: Base-Base interactions energy: -938.909 where: short stacking energy: -434.775 Base-Backbone interact. energy: -1.232 local terms energy: -610.793227 where: bonds (distance) C4'-P energy: -123.448 bonds (distance) P-C4' energy: -138.414 flat angles C4'-P-C4' energy: -139.533 flat angles P-C4'-P energy: -102.992 tors. eta vs tors. theta energy: -106.407 Dist. restrs. and SS energy: -180.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1498.043684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.043684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.073030 (E_RNA) where: Base-Base interactions energy: -826.541 where: short stacking energy: -388.621 Base-Backbone interact. energy: 1.607 local terms energy: -500.139734 where: bonds (distance) C4'-P energy: -107.311 bonds (distance) P-C4' energy: -121.124 flat angles C4'-P-C4' energy: -116.329 flat angles P-C4'-P energy: -84.569 tors. eta vs tors. theta energy: -70.807 Dist. restrs. and SS energy: -172.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1400.070720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.070720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.937092 (E_RNA) where: Base-Base interactions energy: -727.272 where: short stacking energy: -352.038 Base-Backbone interact. energy: 0.192 local terms energy: -495.856440 where: bonds (distance) C4'-P energy: -125.663 bonds (distance) P-C4' energy: -114.255 flat angles C4'-P-C4' energy: -115.481 flat angles P-C4'-P energy: -78.984 tors. eta vs tors. theta energy: -61.473 Dist. restrs. and SS energy: -177.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1285.415639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.415639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.783230 (E_RNA) where: Base-Base interactions energy: -664.719 where: short stacking energy: -283.227 Base-Backbone interact. energy: -1.809 local terms energy: -443.255547 where: bonds (distance) C4'-P energy: -128.113 bonds (distance) P-C4' energy: -125.063 flat angles C4'-P-C4' energy: -91.194 flat angles P-C4'-P energy: -73.404 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: -175.632 (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: 400 Temperature: 1.350000 Total energy: -1162.552559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.552559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.024880 (E_RNA) where: Base-Base interactions energy: -593.431 where: short stacking energy: -273.344 Base-Backbone interact. energy: 2.160 local terms energy: -401.753551 where: bonds (distance) C4'-P energy: -106.916 bonds (distance) P-C4' energy: -100.412 flat angles C4'-P-C4' energy: -92.247 flat angles P-C4'-P energy: -72.186 tors. eta vs tors. theta energy: -29.993 Dist. restrs. and SS energy: -169.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -2473.618058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.618058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.489078 (E_RNA) where: Base-Base interactions energy: -1495.693 where: short stacking energy: -737.383 Base-Backbone interact. energy: -1.058 local terms energy: -802.737405 where: bonds (distance) C4'-P energy: -145.421 bonds (distance) P-C4' energy: -146.737 flat angles C4'-P-C4' energy: -169.898 flat angles P-C4'-P energy: -100.211 tors. eta vs tors. theta energy: -240.471 Dist. restrs. and SS energy: -174.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -2388.022954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.022954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.436722 (E_RNA) where: Base-Base interactions energy: -1451.204 where: short stacking energy: -695.544 Base-Backbone interact. energy: -1.012 local terms energy: -764.220338 where: bonds (distance) C4'-P energy: -141.466 bonds (distance) P-C4' energy: -146.075 flat angles C4'-P-C4' energy: -160.318 flat angles P-C4'-P energy: -92.047 tors. eta vs tors. theta energy: -224.315 Dist. restrs. and SS energy: -171.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -2277.522550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.522550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.360068 (E_RNA) where: Base-Base interactions energy: -1368.118 where: short stacking energy: -664.478 Base-Backbone interact. energy: -3.351 local terms energy: -735.891149 where: bonds (distance) C4'-P energy: -131.913 bonds (distance) P-C4' energy: -133.190 flat angles C4'-P-C4' energy: -163.783 flat angles P-C4'-P energy: -103.826 tors. eta vs tors. theta energy: -203.180 Dist. restrs. and SS energy: -170.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -2077.683139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.683139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.112841 (E_RNA) where: Base-Base interactions energy: -1234.702 where: short stacking energy: -592.315 Base-Backbone interact. energy: -2.228 local terms energy: -670.182812 where: bonds (distance) C4'-P energy: -108.513 bonds (distance) P-C4' energy: -130.251 flat angles C4'-P-C4' energy: -149.769 flat angles P-C4'-P energy: -110.381 tors. eta vs tors. theta energy: -171.269 Dist. restrs. and SS energy: -170.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -2001.409407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.409407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.101780 (E_RNA) where: Base-Base interactions energy: -1138.808 where: short stacking energy: -520.307 Base-Backbone interact. energy: -3.046 local terms energy: -683.246853 where: bonds (distance) C4'-P energy: -150.421 bonds (distance) P-C4' energy: -138.775 flat angles C4'-P-C4' energy: -144.891 flat angles P-C4'-P energy: -90.532 tors. eta vs tors. theta energy: -158.628 Dist. restrs. and SS energy: -176.308 (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: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1689.976541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.976541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.815114 (E_RNA) where: Base-Base interactions energy: -952.613 where: short stacking energy: -447.763 Base-Backbone interact. energy: -1.046 local terms energy: -553.155534 where: bonds (distance) C4'-P energy: -124.129 bonds (distance) P-C4' energy: -106.548 flat angles C4'-P-C4' energy: -133.967 flat angles P-C4'-P energy: -78.528 tors. eta vs tors. theta energy: -109.983 Dist. restrs. and SS energy: -183.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1493.004708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.004708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.973175 (E_RNA) where: Base-Base interactions energy: -816.266 where: short stacking energy: -362.590 Base-Backbone interact. energy: -2.916 local terms energy: -505.791274 where: bonds (distance) C4'-P energy: -115.395 bonds (distance) P-C4' energy: -106.847 flat angles C4'-P-C4' energy: -128.606 flat angles P-C4'-P energy: -88.510 tors. eta vs tors. theta energy: -66.433 Dist. restrs. and SS energy: -168.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1417.238396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.238396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.166887 (E_RNA) where: Base-Base interactions energy: -732.127 where: short stacking energy: -329.160 Base-Backbone interact. energy: 6.512 local terms energy: -509.551472 where: bonds (distance) C4'-P energy: -125.022 bonds (distance) P-C4' energy: -137.826 flat angles C4'-P-C4' energy: -126.071 flat angles P-C4'-P energy: -70.452 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: -182.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1316.968549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.968549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.975881 (E_RNA) where: Base-Base interactions energy: -648.296 where: short stacking energy: -326.364 Base-Backbone interact. energy: 5.117 local terms energy: -497.797106 where: bonds (distance) C4'-P energy: -121.342 bonds (distance) P-C4' energy: -126.277 flat angles C4'-P-C4' energy: -107.790 flat angles P-C4'-P energy: -76.117 tors. eta vs tors. theta energy: -66.270 Dist. restrs. and SS energy: -175.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1181.250357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.250357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.924688 (E_RNA) where: Base-Base interactions energy: -596.100 where: short stacking energy: -255.039 Base-Backbone interact. energy: 0.136 local terms energy: -404.961095 where: bonds (distance) C4'-P energy: -124.342 bonds (distance) P-C4' energy: -115.225 flat angles C4'-P-C4' energy: -95.962 flat angles P-C4'-P energy: -67.451 tors. eta vs tors. theta energy: -1.981 Dist. restrs. and SS energy: -180.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -2495.055941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.055941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.684000 (E_RNA) where: Base-Base interactions energy: -1517.401 where: short stacking energy: -721.613 Base-Backbone interact. energy: 0.987 local terms energy: -810.269880 where: bonds (distance) C4'-P energy: -131.751 bonds (distance) P-C4' energy: -155.421 flat angles C4'-P-C4' energy: -174.581 flat angles P-C4'-P energy: -113.883 tors. eta vs tors. theta energy: -234.633 Dist. restrs. and SS energy: -168.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -2408.532091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.532091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.679146 (E_RNA) where: Base-Base interactions energy: -1456.771 where: short stacking energy: -713.741 Base-Backbone interact. energy: -3.224 local terms energy: -786.683332 where: bonds (distance) C4'-P energy: -135.456 bonds (distance) P-C4' energy: -155.112 flat angles C4'-P-C4' energy: -167.735 flat angles P-C4'-P energy: -113.557 tors. eta vs tors. theta energy: -214.823 Dist. restrs. and SS energy: -161.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -2255.506056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.506056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.410455 (E_RNA) where: Base-Base interactions energy: -1354.754 where: short stacking energy: -635.031 Base-Backbone interact. energy: 1.097 local terms energy: -722.753372 where: bonds (distance) C4'-P energy: -130.305 bonds (distance) P-C4' energy: -149.717 flat angles C4'-P-C4' energy: -157.377 flat angles P-C4'-P energy: -90.086 tors. eta vs tors. theta energy: -195.268 Dist. restrs. and SS energy: -179.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -2082.956132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.956132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.773970 (E_RNA) where: Base-Base interactions energy: -1240.967 where: short stacking energy: -594.004 Base-Backbone interact. energy: -2.136 local terms energy: -664.671472 where: bonds (distance) C4'-P energy: -132.664 bonds (distance) P-C4' energy: -145.557 flat angles C4'-P-C4' energy: -135.709 flat angles P-C4'-P energy: -85.802 tors. eta vs tors. theta energy: -164.938 Dist. restrs. and SS energy: -175.182 (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: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1976.415256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.415256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.560156 (E_RNA) where: Base-Base interactions energy: -1156.437 where: short stacking energy: -510.475 Base-Backbone interact. energy: -0.181 local terms energy: -644.941586 where: bonds (distance) C4'-P energy: -132.247 bonds (distance) P-C4' energy: -130.242 flat angles C4'-P-C4' energy: -145.477 flat angles P-C4'-P energy: -97.214 tors. eta vs tors. theta energy: -139.762 Dist. restrs. and SS energy: -174.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1616.913768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.913768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.636803 (E_RNA) where: Base-Base interactions energy: -899.999 where: short stacking energy: -437.881 Base-Backbone interact. energy: -3.581 local terms energy: -532.056640 where: bonds (distance) C4'-P energy: -122.282 bonds (distance) P-C4' energy: -136.042 flat angles C4'-P-C4' energy: -113.700 flat angles P-C4'-P energy: -67.910 tors. eta vs tors. theta energy: -92.123 Dist. restrs. and SS energy: -181.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1554.932503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.932503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.771594 (E_RNA) where: Base-Base interactions energy: -865.232 where: short stacking energy: -402.187 Base-Backbone interact. energy: -3.304 local terms energy: -513.235276 where: bonds (distance) C4'-P energy: -114.466 bonds (distance) P-C4' energy: -139.198 flat angles C4'-P-C4' energy: -117.574 flat angles P-C4'-P energy: -68.306 tors. eta vs tors. theta energy: -73.690 Dist. restrs. and SS energy: -173.161 (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: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1375.104647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.104647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.687556 (E_RNA) where: Base-Base interactions energy: -711.043 where: short stacking energy: -338.241 Base-Backbone interact. energy: 3.267 local terms energy: -489.911806 where: bonds (distance) C4'-P energy: -127.745 bonds (distance) P-C4' energy: -130.236 flat angles C4'-P-C4' energy: -103.037 flat angles P-C4'-P energy: -75.172 tors. eta vs tors. theta energy: -53.721 Dist. restrs. and SS energy: -177.417 (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: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1258.777233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.777233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.236797 (E_RNA) where: Base-Base interactions energy: -632.192 where: short stacking energy: -310.815 Base-Backbone interact. energy: 0.986 local terms energy: -454.031390 where: bonds (distance) C4'-P energy: -113.938 bonds (distance) P-C4' energy: -104.606 flat angles C4'-P-C4' energy: -115.837 flat angles P-C4'-P energy: -78.522 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: -173.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1166.914376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.914376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.852731 (E_RNA) where: Base-Base interactions energy: -579.306 where: short stacking energy: -245.167 Base-Backbone interact. energy: -2.295 local terms energy: -425.251434 where: bonds (distance) C4'-P energy: -107.287 bonds (distance) P-C4' energy: -115.124 flat angles C4'-P-C4' energy: -114.837 flat angles P-C4'-P energy: -67.335 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: -160.062 (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: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -2495.548546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.548546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.828712 (E_RNA) where: Base-Base interactions energy: -1513.886 where: short stacking energy: -725.872 Base-Backbone interact. energy: -2.158 local terms energy: -802.785113 where: bonds (distance) C4'-P energy: -138.039 bonds (distance) P-C4' energy: -153.997 flat angles C4'-P-C4' energy: -157.324 flat angles P-C4'-P energy: -119.652 tors. eta vs tors. theta energy: -233.774 Dist. restrs. and SS energy: -176.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -2419.165433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.165433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.643893 (E_RNA) where: Base-Base interactions energy: -1484.600 where: short stacking energy: -696.042 Base-Backbone interact. energy: -1.646 local terms energy: -762.397642 where: bonds (distance) C4'-P energy: -142.874 bonds (distance) P-C4' energy: -132.802 flat angles C4'-P-C4' energy: -170.356 flat angles P-C4'-P energy: -96.668 tors. eta vs tors. theta energy: -219.698 Dist. restrs. and SS energy: -170.522 (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: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -2284.658625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.658625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.577312 (E_RNA) where: Base-Base interactions energy: -1404.531 where: short stacking energy: -663.755 Base-Backbone interact. energy: 1.639 local terms energy: -714.685407 where: bonds (distance) C4'-P energy: -122.499 bonds (distance) P-C4' energy: -136.997 flat angles C4'-P-C4' energy: -143.169 flat angles P-C4'-P energy: -115.970 tors. eta vs tors. theta energy: -196.050 Dist. restrs. and SS energy: -167.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -2065.310758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.310758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.102525 (E_RNA) where: Base-Base interactions energy: -1214.989 where: short stacking energy: -579.691 Base-Backbone interact. energy: -1.780 local terms energy: -671.333106 where: bonds (distance) C4'-P energy: -123.954 bonds (distance) P-C4' energy: -132.043 flat angles C4'-P-C4' energy: -151.295 flat angles P-C4'-P energy: -88.956 tors. eta vs tors. theta energy: -175.085 Dist. restrs. and SS energy: -177.208 (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: 403 Temperature: 1.100000 Total energy: -1917.508390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.508390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.340487 (E_RNA) where: Base-Base interactions energy: -1118.343 where: short stacking energy: -493.493 Base-Backbone interact. energy: -1.243 local terms energy: -626.754473 where: bonds (distance) C4'-P energy: -138.391 bonds (distance) P-C4' energy: -134.381 flat angles C4'-P-C4' energy: -118.653 flat angles P-C4'-P energy: -94.960 tors. eta vs tors. theta energy: -140.370 Dist. restrs. and SS energy: -171.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1654.036806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.036806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.927215 (E_RNA) where: Base-Base interactions energy: -909.612 where: short stacking energy: -428.434 Base-Backbone interact. energy: -3.132 local terms energy: -560.182874 where: bonds (distance) C4'-P energy: -124.779 bonds (distance) P-C4' energy: -123.051 flat angles C4'-P-C4' energy: -130.783 flat angles P-C4'-P energy: -89.116 tors. eta vs tors. theta energy: -92.454 Dist. restrs. and SS energy: -181.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1547.195359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.195359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.770230 (E_RNA) where: Base-Base interactions energy: -830.647 where: short stacking energy: -393.382 Base-Backbone interact. energy: 4.584 local terms energy: -554.707333 where: bonds (distance) C4'-P energy: -128.681 bonds (distance) P-C4' energy: -119.355 flat angles C4'-P-C4' energy: -143.796 flat angles P-C4'-P energy: -80.639 tors. eta vs tors. theta energy: -82.235 Dist. restrs. and SS energy: -166.425 (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: 403 Temperature: 1.250000 Total energy: -1395.800939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.800939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.002011 (E_RNA) where: Base-Base interactions energy: -738.621 where: short stacking energy: -342.427 Base-Backbone interact. energy: -2.653 local terms energy: -476.727657 where: bonds (distance) C4'-P energy: -103.817 bonds (distance) P-C4' energy: -120.498 flat angles C4'-P-C4' energy: -98.420 flat angles P-C4'-P energy: -88.130 tors. eta vs tors. theta energy: -65.863 Dist. restrs. and SS energy: -177.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1285.745574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.745574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.720511 (E_RNA) where: Base-Base interactions energy: -649.396 where: short stacking energy: -295.796 Base-Backbone interact. energy: 0.605 local terms energy: -455.929590 where: bonds (distance) C4'-P energy: -128.509 bonds (distance) P-C4' energy: -126.349 flat angles C4'-P-C4' energy: -109.439 flat angles P-C4'-P energy: -66.760 tors. eta vs tors. theta energy: -24.872 Dist. restrs. and SS energy: -181.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1196.158801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.158801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.255121 (E_RNA) where: Base-Base interactions energy: -644.524 where: short stacking energy: -305.799 Base-Backbone interact. energy: 1.342 local terms energy: -390.073317 where: bonds (distance) C4'-P energy: -94.243 bonds (distance) P-C4' energy: -104.147 flat angles C4'-P-C4' energy: -94.406 flat angles P-C4'-P energy: -52.611 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: -162.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -2484.087645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.087645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.591648 (E_RNA) where: Base-Base interactions energy: -1513.495 where: short stacking energy: -720.073 Base-Backbone interact. energy: -0.475 local terms energy: -795.621830 where: bonds (distance) C4'-P energy: -146.803 bonds (distance) P-C4' energy: -137.573 flat angles C4'-P-C4' energy: -169.192 flat angles P-C4'-P energy: -116.806 tors. eta vs tors. theta energy: -225.248 Dist. restrs. and SS energy: -174.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -2441.524521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.524521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.813904 (E_RNA) where: Base-Base interactions energy: -1476.347 where: short stacking energy: -712.847 Base-Backbone interact. energy: -0.950 local terms energy: -793.516942 where: bonds (distance) C4'-P energy: -135.846 bonds (distance) P-C4' energy: -148.187 flat angles C4'-P-C4' energy: -165.338 flat angles P-C4'-P energy: -120.192 tors. eta vs tors. theta energy: -223.954 Dist. restrs. and SS energy: -170.711 (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: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -2288.829698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.829698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.081038 (E_RNA) where: Base-Base interactions energy: -1355.547 where: short stacking energy: -622.211 Base-Backbone interact. energy: -1.450 local terms energy: -758.083925 where: bonds (distance) C4'-P energy: -144.055 bonds (distance) P-C4' energy: -145.848 flat angles C4'-P-C4' energy: -156.073 flat angles P-C4'-P energy: -110.128 tors. eta vs tors. theta energy: -201.980 Dist. restrs. and SS energy: -173.749 (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: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -2066.683330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.683330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.674870 (E_RNA) where: Base-Base interactions energy: -1203.079 where: short stacking energy: -569.493 Base-Backbone interact. energy: -1.994 local terms energy: -680.601642 where: bonds (distance) C4'-P energy: -116.469 bonds (distance) P-C4' energy: -135.339 flat angles C4'-P-C4' energy: -151.334 flat angles P-C4'-P energy: -102.253 tors. eta vs tors. theta energy: -175.207 Dist. restrs. and SS energy: -181.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1886.174234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.174234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.672368 (E_RNA) where: Base-Base interactions energy: -1100.771 where: short stacking energy: -484.022 Base-Backbone interact. energy: -1.037 local terms energy: -611.863787 where: bonds (distance) C4'-P energy: -111.299 bonds (distance) P-C4' energy: -147.693 flat angles C4'-P-C4' energy: -123.348 flat angles P-C4'-P energy: -100.464 tors. eta vs tors. theta energy: -129.060 Dist. restrs. and SS energy: -172.502 (S_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: 404 Temperature: 1.150000 Total energy: -1656.935686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.935686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.255941 (E_RNA) where: Base-Base interactions energy: -921.873 where: short stacking energy: -414.546 Base-Backbone interact. energy: 0.344 local terms energy: -557.726922 where: bonds (distance) C4'-P energy: -117.644 bonds (distance) P-C4' energy: -126.653 flat angles C4'-P-C4' energy: -140.173 flat angles P-C4'-P energy: -84.061 tors. eta vs tors. theta energy: -89.196 Dist. restrs. and SS energy: -177.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1556.413628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.413628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.729225 (E_RNA) where: Base-Base interactions energy: -888.325 where: short stacking energy: -394.326 Base-Backbone interact. energy: -2.328 local terms energy: -493.076451 where: bonds (distance) C4'-P energy: -108.384 bonds (distance) P-C4' energy: -119.785 flat angles C4'-P-C4' energy: -115.037 flat angles P-C4'-P energy: -75.877 tors. eta vs tors. theta energy: -73.993 Dist. restrs. and SS energy: -172.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1339.916824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.916824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.541461 (E_RNA) where: Base-Base interactions energy: -698.869 where: short stacking energy: -345.839 Base-Backbone interact. energy: 1.344 local terms energy: -462.015900 where: bonds (distance) C4'-P energy: -114.876 bonds (distance) P-C4' energy: -106.299 flat angles C4'-P-C4' energy: -110.133 flat angles P-C4'-P energy: -82.965 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: -180.375 (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: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1233.366069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.366069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.064907 (E_RNA) where: Base-Base interactions energy: -602.329 where: short stacking energy: -273.904 Base-Backbone interact. energy: 0.932 local terms energy: -449.667717 where: bonds (distance) C4'-P energy: -111.693 bonds (distance) P-C4' energy: -110.738 flat angles C4'-P-C4' energy: -103.484 flat angles P-C4'-P energy: -76.647 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: -182.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1223.183881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.183881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.932746 (E_RNA) where: Base-Base interactions energy: -637.569 where: short stacking energy: -304.276 Base-Backbone interact. energy: 5.155 local terms energy: -402.519012 where: bonds (distance) C4'-P energy: -114.864 bonds (distance) P-C4' energy: -88.053 flat angles C4'-P-C4' energy: -100.299 flat angles P-C4'-P energy: -65.951 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: -188.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -2502.734591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.734591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.389152 (E_RNA) where: Base-Base interactions energy: -1516.126 where: short stacking energy: -750.446 Base-Backbone interact. energy: -0.093 local terms energy: -816.170090 where: bonds (distance) C4'-P energy: -137.754 bonds (distance) P-C4' energy: -156.845 flat angles C4'-P-C4' energy: -170.554 flat angles P-C4'-P energy: -115.808 tors. eta vs tors. theta energy: -235.209 Dist. restrs. and SS energy: -170.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -2417.493432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.493432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.836025 (E_RNA) where: Base-Base interactions energy: -1453.398 where: short stacking energy: -718.261 Base-Backbone interact. energy: -1.390 local terms energy: -791.048134 where: bonds (distance) C4'-P energy: -134.739 bonds (distance) P-C4' energy: -144.492 flat angles C4'-P-C4' energy: -178.145 flat angles P-C4'-P energy: -115.303 tors. eta vs tors. theta energy: -218.369 Dist. restrs. and SS energy: -171.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -2259.824792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.824792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.536853 (E_RNA) where: Base-Base interactions energy: -1369.418 where: short stacking energy: -629.789 Base-Backbone interact. energy: -2.973 local terms energy: -720.144935 where: bonds (distance) C4'-P energy: -141.342 bonds (distance) P-C4' energy: -138.225 flat angles C4'-P-C4' energy: -152.282 flat angles P-C4'-P energy: -98.243 tors. eta vs tors. theta energy: -190.054 Dist. restrs. and SS energy: -167.288 (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: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -2066.070258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.070258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.725919 (E_RNA) where: Base-Base interactions energy: -1226.521 where: short stacking energy: -552.642 Base-Backbone interact. energy: -3.531 local terms energy: -655.673961 where: bonds (distance) C4'-P energy: -140.692 bonds (distance) P-C4' energy: -124.440 flat angles C4'-P-C4' energy: -145.802 flat angles P-C4'-P energy: -94.586 tors. eta vs tors. theta energy: -150.154 Dist. restrs. and SS energy: -180.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1901.308581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.308581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.958026 (E_RNA) where: Base-Base interactions energy: -1127.617 where: short stacking energy: -501.594 Base-Backbone interact. energy: -2.252 local terms energy: -606.089536 where: bonds (distance) C4'-P energy: -113.516 bonds (distance) P-C4' energy: -140.864 flat angles C4'-P-C4' energy: -128.262 flat angles P-C4'-P energy: -82.980 tors. eta vs tors. theta energy: -140.468 Dist. restrs. and SS energy: -165.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1679.554147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.554147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.817357 (E_RNA) where: Base-Base interactions energy: -897.516 where: short stacking energy: -407.526 Base-Backbone interact. energy: -2.217 local terms energy: -599.084702 where: bonds (distance) C4'-P energy: -135.413 bonds (distance) P-C4' energy: -130.597 flat angles C4'-P-C4' energy: -138.562 flat angles P-C4'-P energy: -90.353 tors. eta vs tors. theta energy: -104.160 Dist. restrs. and SS energy: -180.737 (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: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1523.980420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.980420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.893791 (E_RNA) where: Base-Base interactions energy: -807.540 where: short stacking energy: -366.607 Base-Backbone interact. energy: 2.445 local terms energy: -540.798091 where: bonds (distance) C4'-P energy: -138.611 bonds (distance) P-C4' energy: -119.982 flat angles C4'-P-C4' energy: -133.595 flat angles P-C4'-P energy: -73.723 tors. eta vs tors. theta energy: -74.887 Dist. restrs. and SS energy: -178.087 (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: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1408.745776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.745776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.436514 (E_RNA) where: Base-Base interactions energy: -759.031 where: short stacking energy: -381.060 Base-Backbone interact. energy: 2.494 local terms energy: -463.899353 where: bonds (distance) C4'-P energy: -118.068 bonds (distance) P-C4' energy: -85.970 flat angles C4'-P-C4' energy: -129.524 flat angles P-C4'-P energy: -72.299 tors. eta vs tors. theta energy: -58.038 Dist. restrs. and SS energy: -188.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1258.221248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.221248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.364282 (E_RNA) where: Base-Base interactions energy: -655.793 where: short stacking energy: -326.270 Base-Backbone interact. energy: 2.292 local terms energy: -423.862419 where: bonds (distance) C4'-P energy: -108.056 bonds (distance) P-C4' energy: -113.097 flat angles C4'-P-C4' energy: -116.882 flat angles P-C4'-P energy: -68.997 tors. eta vs tors. theta energy: -16.831 Dist. restrs. and SS energy: -180.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1219.565607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.565607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.277324 (E_RNA) where: Base-Base interactions energy: -607.215 where: short stacking energy: -293.393 Base-Backbone interact. energy: -1.752 local terms energy: -437.309934 where: bonds (distance) C4'-P energy: -119.487 bonds (distance) P-C4' energy: -111.009 flat angles C4'-P-C4' energy: -107.767 flat angles P-C4'-P energy: -55.763 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: -173.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -2535.445986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.445986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.624350 (E_RNA) where: Base-Base interactions energy: -1560.866 where: short stacking energy: -744.948 Base-Backbone interact. energy: 1.397 local terms energy: -808.155650 where: bonds (distance) C4'-P energy: -135.331 bonds (distance) P-C4' energy: -144.276 flat angles C4'-P-C4' energy: -169.367 flat angles P-C4'-P energy: -115.912 tors. eta vs tors. theta energy: -243.270 Dist. restrs. and SS energy: -167.822 (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: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -2374.455355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.455355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.818766 (E_RNA) where: Base-Base interactions energy: -1417.457 where: short stacking energy: -685.005 Base-Backbone interact. energy: 3.262 local terms energy: -787.623847 where: bonds (distance) C4'-P energy: -136.945 bonds (distance) P-C4' energy: -158.573 flat angles C4'-P-C4' energy: -161.926 flat angles P-C4'-P energy: -107.400 tors. eta vs tors. theta energy: -222.779 Dist. restrs. and SS energy: -172.637 (S_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: 406 Temperature: 1.000000 Total energy: -2284.241872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.241872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.821340 (E_RNA) where: Base-Base interactions energy: -1393.616 where: short stacking energy: -654.505 Base-Backbone interact. energy: -1.598 local terms energy: -718.606965 where: bonds (distance) C4'-P energy: -137.801 bonds (distance) P-C4' energy: -116.205 flat angles C4'-P-C4' energy: -156.860 flat angles P-C4'-P energy: -109.312 tors. eta vs tors. theta energy: -198.428 Dist. restrs. and SS energy: -170.421 (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: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -2049.567222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.567222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.866721 (E_RNA) where: Base-Base interactions energy: -1236.848 where: short stacking energy: -579.972 Base-Backbone interact. energy: -2.249 local terms energy: -636.769661 where: bonds (distance) C4'-P energy: -119.508 bonds (distance) P-C4' energy: -131.799 flat angles C4'-P-C4' energy: -128.910 flat angles P-C4'-P energy: -96.292 tors. eta vs tors. theta energy: -160.261 Dist. restrs. and SS energy: -173.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1899.568499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.568499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.077098 (E_RNA) where: Base-Base interactions energy: -1118.459 where: short stacking energy: -514.961 Base-Backbone interact. energy: -1.071 local terms energy: -612.546381 where: bonds (distance) C4'-P energy: -123.525 bonds (distance) P-C4' energy: -123.824 flat angles C4'-P-C4' energy: -136.697 flat angles P-C4'-P energy: -94.422 tors. eta vs tors. theta energy: -134.078 Dist. restrs. and SS energy: -167.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1718.210088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.210088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.162297 (E_RNA) where: Base-Base interactions energy: -947.183 where: short stacking energy: -466.077 Base-Backbone interact. energy: 1.671 local terms energy: -591.650095 where: bonds (distance) C4'-P energy: -134.616 bonds (distance) P-C4' energy: -125.240 flat angles C4'-P-C4' energy: -144.848 flat angles P-C4'-P energy: -74.868 tors. eta vs tors. theta energy: -112.078 Dist. restrs. and SS energy: -181.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1497.908155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.908155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.174416 (E_RNA) where: Base-Base interactions energy: -820.409 where: short stacking energy: -383.315 Base-Backbone interact. energy: -2.688 local terms energy: -507.077164 where: bonds (distance) C4'-P energy: -122.169 bonds (distance) P-C4' energy: -99.321 flat angles C4'-P-C4' energy: -134.291 flat angles P-C4'-P energy: -82.202 tors. eta vs tors. theta energy: -69.095 Dist. restrs. and SS energy: -167.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1376.027785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.027785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.154047 (E_RNA) where: Base-Base interactions energy: -682.926 where: short stacking energy: -293.160 Base-Backbone interact. energy: -1.146 local terms energy: -510.081994 where: bonds (distance) C4'-P energy: -127.152 bonds (distance) P-C4' energy: -126.848 flat angles C4'-P-C4' energy: -126.703 flat angles P-C4'-P energy: -83.468 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: -181.874 (S_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: 406 Temperature: 1.300000 Total energy: -1297.150519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.150519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.843295 (E_RNA) where: Base-Base interactions energy: -653.790 where: short stacking energy: -309.284 Base-Backbone interact. energy: 2.011 local terms energy: -471.063971 where: bonds (distance) C4'-P energy: -135.187 bonds (distance) P-C4' energy: -123.446 flat angles C4'-P-C4' energy: -126.441 flat angles P-C4'-P energy: -49.845 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: -174.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1232.071012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.071012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.224577 (E_RNA) where: Base-Base interactions energy: -579.005 where: short stacking energy: -260.534 Base-Backbone interact. energy: 2.146 local terms energy: -466.366089 where: bonds (distance) C4'-P energy: -131.759 bonds (distance) P-C4' energy: -124.559 flat angles C4'-P-C4' energy: -105.967 flat angles P-C4'-P energy: -70.611 tors. eta vs tors. theta energy: -33.470 Dist. restrs. and SS energy: -188.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -2534.919430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.919430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.677057 (E_RNA) where: Base-Base interactions energy: -1556.295 where: short stacking energy: -760.935 Base-Backbone interact. energy: -1.612 local terms energy: -802.770339 where: bonds (distance) C4'-P energy: -150.559 bonds (distance) P-C4' energy: -131.380 flat angles C4'-P-C4' energy: -167.433 flat angles P-C4'-P energy: -111.616 tors. eta vs tors. theta energy: -241.783 Dist. restrs. and SS energy: -174.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -2394.374359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.374359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.365078 (E_RNA) where: Base-Base interactions energy: -1458.172 where: short stacking energy: -673.804 Base-Backbone interact. energy: -0.067 local terms energy: -765.125854 where: bonds (distance) C4'-P energy: -142.388 bonds (distance) P-C4' energy: -138.476 flat angles C4'-P-C4' energy: -165.040 flat angles P-C4'-P energy: -104.610 tors. eta vs tors. theta energy: -214.611 Dist. restrs. and SS energy: -171.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -2292.603075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.603075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.511090 (E_RNA) where: Base-Base interactions energy: -1430.212 where: short stacking energy: -694.198 Base-Backbone interact. energy: -2.140 local terms energy: -692.159781 where: bonds (distance) C4'-P energy: -104.344 bonds (distance) P-C4' energy: -136.761 flat angles C4'-P-C4' energy: -159.941 flat angles P-C4'-P energy: -88.089 tors. eta vs tors. theta energy: -203.024 Dist. restrs. and SS energy: -168.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -2037.092892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.092892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.068428 (E_RNA) where: Base-Base interactions energy: -1173.905 where: short stacking energy: -564.062 Base-Backbone interact. energy: -1.653 local terms energy: -689.510434 where: bonds (distance) C4'-P energy: -129.426 bonds (distance) P-C4' energy: -157.984 flat angles C4'-P-C4' energy: -141.785 flat angles P-C4'-P energy: -91.392 tors. eta vs tors. theta energy: -168.923 Dist. restrs. and SS energy: -172.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1881.276192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.276192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.187773 (E_RNA) where: Base-Base interactions energy: -1082.918 where: short stacking energy: -496.095 Base-Backbone interact. energy: -2.485 local terms energy: -620.785352 where: bonds (distance) C4'-P energy: -132.316 bonds (distance) P-C4' energy: -150.898 flat angles C4'-P-C4' energy: -130.534 flat angles P-C4'-P energy: -79.699 tors. eta vs tors. theta energy: -127.339 Dist. restrs. and SS energy: -175.088 (S_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: 407 Temperature: 1.150000 Total energy: -1656.636353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.636353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.378236 (E_RNA) where: Base-Base interactions energy: -900.748 where: short stacking energy: -419.354 Base-Backbone interact. energy: -2.576 local terms energy: -567.053807 where: bonds (distance) C4'-P energy: -123.238 bonds (distance) P-C4' energy: -115.766 flat angles C4'-P-C4' energy: -141.777 flat angles P-C4'-P energy: -89.287 tors. eta vs tors. theta energy: -96.985 Dist. restrs. and SS energy: -186.258 (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: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1513.055125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.055125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.941074 (E_RNA) where: Base-Base interactions energy: -833.609 where: short stacking energy: -403.048 Base-Backbone interact. energy: -1.011 local terms energy: -510.320831 where: bonds (distance) C4'-P energy: -123.128 bonds (distance) P-C4' energy: -111.687 flat angles C4'-P-C4' energy: -126.604 flat angles P-C4'-P energy: -82.010 tors. eta vs tors. theta energy: -66.892 Dist. restrs. and SS energy: -168.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1363.104156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.104156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.185736 (E_RNA) where: Base-Base interactions energy: -721.542 where: short stacking energy: -324.819 Base-Backbone interact. energy: -2.776 local terms energy: -453.868066 where: bonds (distance) C4'-P energy: -92.021 bonds (distance) P-C4' energy: -131.043 flat angles C4'-P-C4' energy: -116.219 flat angles P-C4'-P energy: -55.923 tors. eta vs tors. theta energy: -58.662 Dist. restrs. and SS energy: -184.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1302.678752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.678752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.307436 (E_RNA) where: Base-Base interactions energy: -639.307 where: short stacking energy: -284.545 Base-Backbone interact. energy: 4.250 local terms energy: -474.250476 where: bonds (distance) C4'-P energy: -125.033 bonds (distance) P-C4' energy: -132.177 flat angles C4'-P-C4' energy: -106.420 flat angles P-C4'-P energy: -69.296 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: -193.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1186.477814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.477814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.586482 (E_RNA) where: Base-Base interactions energy: -574.988 where: short stacking energy: -269.032 Base-Backbone interact. energy: 3.417 local terms energy: -440.014874 where: bonds (distance) C4'-P energy: -104.852 bonds (distance) P-C4' energy: -119.940 flat angles C4'-P-C4' energy: -117.519 flat angles P-C4'-P energy: -57.139 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: -174.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -2505.140885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.140885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.693972 (E_RNA) where: Base-Base interactions energy: -1534.895 where: short stacking energy: -745.628 Base-Backbone interact. energy: -0.540 local terms energy: -797.259321 where: bonds (distance) C4'-P energy: -145.876 bonds (distance) P-C4' energy: -146.492 flat angles C4'-P-C4' energy: -166.814 flat angles P-C4'-P energy: -109.107 tors. eta vs tors. theta energy: -228.971 Dist. restrs. and SS energy: -172.447 (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: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -2402.205662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.205662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.183617 (E_RNA) where: Base-Base interactions energy: -1457.660 where: short stacking energy: -699.660 Base-Backbone interact. energy: -2.873 local terms energy: -770.649742 where: bonds (distance) C4'-P energy: -144.737 bonds (distance) P-C4' energy: -134.793 flat angles C4'-P-C4' energy: -152.685 flat angles P-C4'-P energy: -120.516 tors. eta vs tors. theta energy: -217.918 Dist. restrs. and SS energy: -171.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -2303.517630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.517630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.959426 (E_RNA) where: Base-Base interactions energy: -1376.202 where: short stacking energy: -647.325 Base-Backbone interact. energy: 0.637 local terms energy: -765.395076 where: bonds (distance) C4'-P energy: -143.482 bonds (distance) P-C4' energy: -156.115 flat angles C4'-P-C4' energy: -153.225 flat angles P-C4'-P energy: -99.491 tors. eta vs tors. theta energy: -213.082 Dist. restrs. and SS energy: -162.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -2028.890447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.890447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.093944 (E_RNA) where: Base-Base interactions energy: -1177.668 where: short stacking energy: -559.965 Base-Backbone interact. energy: -1.710 local terms energy: -679.715630 where: bonds (distance) C4'-P energy: -133.917 bonds (distance) P-C4' energy: -135.276 flat angles C4'-P-C4' energy: -141.566 flat angles P-C4'-P energy: -101.836 tors. eta vs tors. theta energy: -167.121 Dist. restrs. and SS energy: -169.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1937.612991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.612991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.556819 (E_RNA) where: Base-Base interactions energy: -1139.809 where: short stacking energy: -535.160 Base-Backbone interact. energy: -0.832 local terms energy: -629.915451 where: bonds (distance) C4'-P energy: -118.758 bonds (distance) P-C4' energy: -132.608 flat angles C4'-P-C4' energy: -131.636 flat angles P-C4'-P energy: -104.184 tors. eta vs tors. theta energy: -142.729 Dist. restrs. and SS energy: -167.056 (S_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: 408 Temperature: 1.150000 Total energy: -1671.090667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.090667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.188383 (E_RNA) where: Base-Base interactions energy: -933.104 where: short stacking energy: -464.116 Base-Backbone interact. energy: 6.122 local terms energy: -563.206986 where: bonds (distance) C4'-P energy: -133.498 bonds (distance) P-C4' energy: -122.701 flat angles C4'-P-C4' energy: -140.937 flat angles P-C4'-P energy: -89.169 tors. eta vs tors. theta energy: -76.901 Dist. restrs. and SS energy: -180.902 (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: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1545.273407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.273407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.745602 (E_RNA) where: Base-Base interactions energy: -834.118 where: short stacking energy: -383.550 Base-Backbone interact. energy: 0.356 local terms energy: -536.983633 where: bonds (distance) C4'-P energy: -124.706 bonds (distance) P-C4' energy: -127.964 flat angles C4'-P-C4' energy: -120.155 flat angles P-C4'-P energy: -99.556 tors. eta vs tors. theta energy: -64.603 Dist. restrs. and SS energy: -174.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1362.704651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.704651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.048178 (E_RNA) where: Base-Base interactions energy: -712.933 where: short stacking energy: -347.508 Base-Backbone interact. energy: 2.855 local terms energy: -465.970328 where: bonds (distance) C4'-P energy: -96.701 bonds (distance) P-C4' energy: -116.077 flat angles C4'-P-C4' energy: -118.755 flat angles P-C4'-P energy: -76.206 tors. eta vs tors. theta energy: -58.232 Dist. restrs. and SS energy: -186.656 (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: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1260.480292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.480292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.457279 (E_RNA) where: Base-Base interactions energy: -624.365 where: short stacking energy: -280.795 Base-Backbone interact. energy: -3.052 local terms energy: -448.039729 where: bonds (distance) C4'-P energy: -111.740 bonds (distance) P-C4' energy: -122.476 flat angles C4'-P-C4' energy: -118.622 flat angles P-C4'-P energy: -61.233 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: -185.023 (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: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1219.301040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.301040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.466185 (E_RNA) where: Base-Base interactions energy: -630.072 where: short stacking energy: -276.991 Base-Backbone interact. energy: -1.280 local terms energy: -424.113555 where: bonds (distance) C4'-P energy: -106.409 bonds (distance) P-C4' energy: -135.781 flat angles C4'-P-C4' energy: -110.383 flat angles P-C4'-P energy: -52.494 tors. eta vs tors. theta energy: -19.047 Dist. restrs. and SS energy: -163.835 (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: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -2523.528440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.528440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.342912 (E_RNA) where: Base-Base interactions energy: -1524.021 where: short stacking energy: -740.652 Base-Backbone interact. energy: -2.159 local terms energy: -829.163831 where: bonds (distance) C4'-P energy: -144.697 bonds (distance) P-C4' energy: -160.206 flat angles C4'-P-C4' energy: -176.943 flat angles P-C4'-P energy: -121.116 tors. eta vs tors. theta energy: -226.202 Dist. restrs. and SS energy: -168.186 (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: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -2407.281335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.281335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.005191 (E_RNA) where: Base-Base interactions energy: -1472.170 where: short stacking energy: -692.862 Base-Backbone interact. energy: 0.057 local terms energy: -771.892422 where: bonds (distance) C4'-P energy: -132.513 bonds (distance) P-C4' energy: -144.371 flat angles C4'-P-C4' energy: -167.448 flat angles P-C4'-P energy: -108.933 tors. eta vs tors. theta energy: -218.627 Dist. restrs. and SS energy: -163.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -2268.263126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.263126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.866643 (E_RNA) where: Base-Base interactions energy: -1356.249 where: short stacking energy: -625.511 Base-Backbone interact. energy: -2.138 local terms energy: -743.479576 where: bonds (distance) C4'-P energy: -131.204 bonds (distance) P-C4' energy: -146.276 flat angles C4'-P-C4' energy: -158.584 flat angles P-C4'-P energy: -114.502 tors. eta vs tors. theta energy: -192.914 Dist. restrs. and SS energy: -166.396 (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: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -2092.527780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.527780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.176875 (E_RNA) where: Base-Base interactions energy: -1231.191 where: short stacking energy: -565.020 Base-Backbone interact. energy: 2.976 local terms energy: -691.962424 where: bonds (distance) C4'-P energy: -140.113 bonds (distance) P-C4' energy: -145.409 flat angles C4'-P-C4' energy: -134.732 flat angles P-C4'-P energy: -110.385 tors. eta vs tors. theta energy: -161.323 Dist. restrs. and SS energy: -172.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1869.390893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.390893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.131643 (E_RNA) where: Base-Base interactions energy: -1076.098 where: short stacking energy: -515.885 Base-Backbone interact. energy: 0.172 local terms energy: -622.206049 where: bonds (distance) C4'-P energy: -141.369 bonds (distance) P-C4' energy: -151.993 flat angles C4'-P-C4' energy: -132.866 flat angles P-C4'-P energy: -77.539 tors. eta vs tors. theta energy: -118.439 Dist. restrs. and SS energy: -171.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1679.576491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.576491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.958434 (E_RNA) where: Base-Base interactions energy: -932.058 where: short stacking energy: -419.857 Base-Backbone interact. energy: 5.634 local terms energy: -572.534781 where: bonds (distance) C4'-P energy: -126.460 bonds (distance) P-C4' energy: -134.383 flat angles C4'-P-C4' energy: -131.170 flat angles P-C4'-P energy: -87.336 tors. eta vs tors. theta energy: -93.185 Dist. restrs. and SS energy: -180.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1516.219586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.219586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.427677 (E_RNA) where: Base-Base interactions energy: -817.701 where: short stacking energy: -398.088 Base-Backbone interact. energy: 2.970 local terms energy: -513.696836 where: bonds (distance) C4'-P energy: -114.177 bonds (distance) P-C4' energy: -122.112 flat angles C4'-P-C4' energy: -111.887 flat angles P-C4'-P energy: -81.218 tors. eta vs tors. theta energy: -84.303 Dist. restrs. and SS energy: -187.792 (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: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1349.708689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.708689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.900337 (E_RNA) where: Base-Base interactions energy: -694.169 where: short stacking energy: -326.733 Base-Backbone interact. energy: 2.621 local terms energy: -479.352028 where: bonds (distance) C4'-P energy: -120.317 bonds (distance) P-C4' energy: -110.057 flat angles C4'-P-C4' energy: -128.537 flat angles P-C4'-P energy: -70.005 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: -178.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1227.757458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.757458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.755822 (E_RNA) where: Base-Base interactions energy: -628.510 where: short stacking energy: -295.926 Base-Backbone interact. energy: 1.398 local terms energy: -431.643644 where: bonds (distance) C4'-P energy: -104.035 bonds (distance) P-C4' energy: -120.581 flat angles C4'-P-C4' energy: -115.991 flat angles P-C4'-P energy: -64.685 tors. eta vs tors. theta energy: -26.352 Dist. restrs. and SS energy: -169.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1185.493406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.493406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.862646 (E_RNA) where: Base-Base interactions energy: -581.660 where: short stacking energy: -277.881 Base-Backbone interact. energy: 4.499 local terms energy: -441.701595 where: bonds (distance) C4'-P energy: -109.270 bonds (distance) P-C4' energy: -127.832 flat angles C4'-P-C4' energy: -117.870 flat angles P-C4'-P energy: -70.231 tors. eta vs tors. theta energy: -16.498 Dist. restrs. and SS energy: -166.631 (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: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -2479.208905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.208905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.225853 (E_RNA) where: Base-Base interactions energy: -1507.736 where: short stacking energy: -713.773 Base-Backbone interact. energy: -1.570 local terms energy: -791.920111 where: bonds (distance) C4'-P energy: -144.659 bonds (distance) P-C4' energy: -153.177 flat angles C4'-P-C4' energy: -164.230 flat angles P-C4'-P energy: -113.762 tors. eta vs tors. theta energy: -216.092 Dist. restrs. and SS energy: -177.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -2429.913566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.913566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.611794 (E_RNA) where: Base-Base interactions energy: -1486.977 where: short stacking energy: -703.788 Base-Backbone interact. energy: -2.922 local terms energy: -772.712116 where: bonds (distance) C4'-P energy: -144.754 bonds (distance) P-C4' energy: -126.853 flat angles C4'-P-C4' energy: -168.018 flat angles P-C4'-P energy: -109.874 tors. eta vs tors. theta energy: -223.214 Dist. restrs. and SS energy: -167.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -2296.957217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.957217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.684200 (E_RNA) where: Base-Base interactions energy: -1401.118 where: short stacking energy: -661.642 Base-Backbone interact. energy: -0.691 local terms energy: -729.874667 where: bonds (distance) C4'-P energy: -128.148 bonds (distance) P-C4' energy: -133.307 flat angles C4'-P-C4' energy: -163.952 flat angles P-C4'-P energy: -104.128 tors. eta vs tors. theta energy: -200.340 Dist. restrs. and SS energy: -165.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -2096.219891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.219891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.480193 (E_RNA) where: Base-Base interactions energy: -1245.349 where: short stacking energy: -588.759 Base-Backbone interact. energy: -3.327 local terms energy: -671.803721 where: bonds (distance) C4'-P energy: -128.763 bonds (distance) P-C4' energy: -129.502 flat angles C4'-P-C4' energy: -144.220 flat angles P-C4'-P energy: -95.851 tors. eta vs tors. theta energy: -173.468 Dist. restrs. and SS energy: -175.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1896.628459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.628459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.810951 (E_RNA) where: Base-Base interactions energy: -1100.628 where: short stacking energy: -496.893 Base-Backbone interact. energy: -0.960 local terms energy: -626.222929 where: bonds (distance) C4'-P energy: -128.068 bonds (distance) P-C4' energy: -133.854 flat angles C4'-P-C4' energy: -140.703 flat angles P-C4'-P energy: -95.429 tors. eta vs tors. theta energy: -128.168 Dist. restrs. and SS energy: -168.818 (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: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1725.454535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.454535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.000631 (E_RNA) where: Base-Base interactions energy: -983.503 where: short stacking energy: -425.043 Base-Backbone interact. energy: -1.188 local terms energy: -565.310205 where: bonds (distance) C4'-P energy: -126.708 bonds (distance) P-C4' energy: -119.905 flat angles C4'-P-C4' energy: -131.171 flat angles P-C4'-P energy: -90.006 tors. eta vs tors. theta energy: -97.520 Dist. restrs. and SS energy: -175.454 (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: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1530.000785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.000785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.757885 (E_RNA) where: Base-Base interactions energy: -834.314 where: short stacking energy: -394.005 Base-Backbone interact. energy: 0.047 local terms energy: -517.490894 where: bonds (distance) C4'-P energy: -125.773 bonds (distance) P-C4' energy: -123.054 flat angles C4'-P-C4' energy: -110.624 flat angles P-C4'-P energy: -73.131 tors. eta vs tors. theta energy: -84.909 Dist. restrs. and SS energy: -178.243 (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: 410 Temperature: 1.250000 Total energy: -1381.943869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.943869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.657663 (E_RNA) where: Base-Base interactions energy: -695.972 where: short stacking energy: -350.627 Base-Backbone interact. energy: 0.797 local terms energy: -518.482202 where: bonds (distance) C4'-P energy: -98.274 bonds (distance) P-C4' energy: -138.168 flat angles C4'-P-C4' energy: -141.639 flat angles P-C4'-P energy: -69.595 tors. eta vs tors. theta energy: -70.807 Dist. restrs. and SS energy: -168.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1232.520061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.520061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.005908 (E_RNA) where: Base-Base interactions energy: -621.660 where: short stacking energy: -296.759 Base-Backbone interact. energy: -1.486 local terms energy: -415.859587 where: bonds (distance) C4'-P energy: -98.820 bonds (distance) P-C4' energy: -116.261 flat angles C4'-P-C4' energy: -120.580 flat angles P-C4'-P energy: -49.925 tors. eta vs tors. theta energy: -30.274 Dist. restrs. and SS energy: -193.514 (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: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1179.002160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.002160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.407925 (E_RNA) where: Base-Base interactions energy: -624.240 where: short stacking energy: -313.590 Base-Backbone interact. energy: 2.199 local terms energy: -388.366620 where: bonds (distance) C4'-P energy: -107.942 bonds (distance) P-C4' energy: -103.859 flat angles C4'-P-C4' energy: -92.656 flat angles P-C4'-P energy: -57.924 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: -168.594 (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: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -2490.551747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.551747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.575211 (E_RNA) where: Base-Base interactions energy: -1512.736 where: short stacking energy: -713.936 Base-Backbone interact. energy: -3.771 local terms energy: -803.067289 where: bonds (distance) C4'-P energy: -142.356 bonds (distance) P-C4' energy: -151.167 flat angles C4'-P-C4' energy: -178.764 flat angles P-C4'-P energy: -102.137 tors. eta vs tors. theta energy: -228.644 Dist. restrs. and SS energy: -170.977 (S_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: -2458.953596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.953596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.373952 (E_RNA) where: Base-Base interactions energy: -1491.936 where: short stacking energy: -726.574 Base-Backbone interact. energy: -3.351 local terms energy: -794.087141 where: bonds (distance) C4'-P energy: -149.785 bonds (distance) P-C4' energy: -141.472 flat angles C4'-P-C4' energy: -151.680 flat angles P-C4'-P energy: -117.669 tors. eta vs tors. theta energy: -233.481 Dist. restrs. and SS energy: -169.580 (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: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -2313.030392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.030392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.249474 (E_RNA) where: Base-Base interactions energy: -1401.578 where: short stacking energy: -673.992 Base-Backbone interact. energy: -0.428 local terms energy: -737.243585 where: bonds (distance) C4'-P energy: -140.821 bonds (distance) P-C4' energy: -140.350 flat angles C4'-P-C4' energy: -135.223 flat angles P-C4'-P energy: -110.932 tors. eta vs tors. theta energy: -209.918 Dist. restrs. and SS energy: -173.781 (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: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -2071.256616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.256616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.378499 (E_RNA) where: Base-Base interactions energy: -1231.434 where: short stacking energy: -541.692 Base-Backbone interact. energy: 2.164 local terms energy: -678.108823 where: bonds (distance) C4'-P energy: -137.165 bonds (distance) P-C4' energy: -134.362 flat angles C4'-P-C4' energy: -157.244 flat angles P-C4'-P energy: -99.570 tors. eta vs tors. theta energy: -149.768 Dist. restrs. and SS energy: -163.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1886.722721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.722721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.267975 (E_RNA) where: Base-Base interactions energy: -1101.316 where: short stacking energy: -511.018 Base-Backbone interact. energy: -1.693 local terms energy: -615.259688 where: bonds (distance) C4'-P energy: -140.067 bonds (distance) P-C4' energy: -126.634 flat angles C4'-P-C4' energy: -143.450 flat angles P-C4'-P energy: -85.005 tors. eta vs tors. theta energy: -120.103 Dist. restrs. and SS energy: -168.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1610.123857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.123857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.224679 (E_RNA) where: Base-Base interactions energy: -858.815 where: short stacking energy: -408.197 Base-Backbone interact. energy: -1.303 local terms energy: -564.106352 where: bonds (distance) C4'-P energy: -142.162 bonds (distance) P-C4' energy: -130.832 flat angles C4'-P-C4' energy: -132.148 flat angles P-C4'-P energy: -70.596 tors. eta vs tors. theta energy: -88.367 Dist. restrs. and SS energy: -185.899 (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: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1567.790077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.790077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.180058 (E_RNA) where: Base-Base interactions energy: -863.177 where: short stacking energy: -413.678 Base-Backbone interact. energy: -2.060 local terms energy: -530.942493 where: bonds (distance) C4'-P energy: -121.833 bonds (distance) P-C4' energy: -126.615 flat angles C4'-P-C4' energy: -125.193 flat angles P-C4'-P energy: -80.587 tors. eta vs tors. theta energy: -76.715 Dist. restrs. and SS energy: -171.610 (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: 411 Temperature: 1.250000 Total energy: -1436.933301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.933301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.824092 (E_RNA) where: Base-Base interactions energy: -767.019 where: short stacking energy: -366.691 Base-Backbone interact. energy: 9.426 local terms energy: -504.230937 where: bonds (distance) C4'-P energy: -126.954 bonds (distance) P-C4' energy: -110.539 flat angles C4'-P-C4' energy: -130.098 flat angles P-C4'-P energy: -69.705 tors. eta vs tors. theta energy: -66.936 Dist. restrs. and SS energy: -175.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1275.127555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.127555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.964400 (E_RNA) where: Base-Base interactions energy: -642.975 where: short stacking energy: -296.668 Base-Backbone interact. energy: 0.344 local terms energy: -446.333151 where: bonds (distance) C4'-P energy: -116.226 bonds (distance) P-C4' energy: -117.621 flat angles C4'-P-C4' energy: -121.162 flat angles P-C4'-P energy: -71.506 tors. eta vs tors. theta energy: -19.817 Dist. restrs. and SS energy: -186.163 (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: 411 Temperature: 1.350000 Total energy: -1210.668097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.668097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.481906 (E_RNA) where: Base-Base interactions energy: -644.617 where: short stacking energy: -293.343 Base-Backbone interact. energy: 9.700 local terms energy: -407.564930 where: bonds (distance) C4'-P energy: -106.793 bonds (distance) P-C4' energy: -107.626 flat angles C4'-P-C4' energy: -99.558 flat angles P-C4'-P energy: -72.798 tors. eta vs tors. theta energy: -20.790 Dist. restrs. and SS energy: -168.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -2494.340409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.340409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.264161 (E_RNA) where: Base-Base interactions energy: -1515.780 where: short stacking energy: -739.101 Base-Backbone interact. energy: -1.518 local terms energy: -804.966563 where: bonds (distance) C4'-P energy: -149.653 bonds (distance) P-C4' energy: -143.685 flat angles C4'-P-C4' energy: -161.056 flat angles P-C4'-P energy: -109.461 tors. eta vs tors. theta energy: -241.111 Dist. restrs. and SS energy: -172.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -2433.725568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.725568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.331217 (E_RNA) where: Base-Base interactions energy: -1474.468 where: short stacking energy: -718.641 Base-Backbone interact. energy: 1.558 local terms energy: -785.421367 where: bonds (distance) C4'-P energy: -137.016 bonds (distance) P-C4' energy: -135.100 flat angles C4'-P-C4' energy: -167.202 flat angles P-C4'-P energy: -111.197 tors. eta vs tors. theta energy: -234.906 Dist. restrs. and SS energy: -175.394 (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: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -2332.389687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.389687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.203279 (E_RNA) where: Base-Base interactions energy: -1435.692 where: short stacking energy: -690.535 Base-Backbone interact. energy: -3.010 local terms energy: -725.500645 where: bonds (distance) C4'-P energy: -118.595 bonds (distance) P-C4' energy: -129.503 flat angles C4'-P-C4' energy: -153.556 flat angles P-C4'-P energy: -116.156 tors. eta vs tors. theta energy: -207.690 Dist. restrs. and SS energy: -168.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -2121.302532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.302532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.185747 (E_RNA) where: Base-Base interactions energy: -1260.572 where: short stacking energy: -587.366 Base-Backbone interact. energy: -2.733 local terms energy: -689.880768 where: bonds (distance) C4'-P energy: -142.806 bonds (distance) P-C4' energy: -141.085 flat angles C4'-P-C4' energy: -150.852 flat angles P-C4'-P energy: -104.109 tors. eta vs tors. theta energy: -151.028 Dist. restrs. and SS energy: -168.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1929.106758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.106758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.321429 (E_RNA) where: Base-Base interactions energy: -1117.130 where: short stacking energy: -514.449 Base-Backbone interact. energy: -2.852 local terms energy: -641.339241 where: bonds (distance) C4'-P energy: -127.992 bonds (distance) P-C4' energy: -110.351 flat angles C4'-P-C4' energy: -144.627 flat angles P-C4'-P energy: -95.006 tors. eta vs tors. theta energy: -163.364 Dist. restrs. and SS energy: -167.785 (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: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1589.195221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.195221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.032828 (E_RNA) where: Base-Base interactions energy: -847.390 where: short stacking energy: -381.541 Base-Backbone interact. energy: 0.639 local terms energy: -563.282088 where: bonds (distance) C4'-P energy: -120.776 bonds (distance) P-C4' energy: -142.091 flat angles C4'-P-C4' energy: -134.318 flat angles P-C4'-P energy: -85.725 tors. eta vs tors. theta energy: -80.373 Dist. restrs. and SS energy: -179.162 (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: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1615.674054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.674054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.262026 (E_RNA) where: Base-Base interactions energy: -909.614 where: short stacking energy: -421.682 Base-Backbone interact. energy: -3.791 local terms energy: -525.857020 where: bonds (distance) C4'-P energy: -107.228 bonds (distance) P-C4' energy: -113.501 flat angles C4'-P-C4' energy: -131.319 flat angles P-C4'-P energy: -86.687 tors. eta vs tors. theta energy: -87.123 Dist. restrs. and SS energy: -176.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1388.477419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.477419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.010975 (E_RNA) where: Base-Base interactions energy: -713.633 where: short stacking energy: -311.856 Base-Backbone interact. energy: 0.075 local terms energy: -508.452712 where: bonds (distance) C4'-P energy: -145.087 bonds (distance) P-C4' energy: -105.770 flat angles C4'-P-C4' energy: -134.767 flat angles P-C4'-P energy: -84.700 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: -166.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1264.587865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.587865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.221293 (E_RNA) where: Base-Base interactions energy: -616.922 where: short stacking energy: -294.292 Base-Backbone interact. energy: -2.448 local terms energy: -465.851412 where: bonds (distance) C4'-P energy: -131.554 bonds (distance) P-C4' energy: -110.071 flat angles C4'-P-C4' energy: -127.182 flat angles P-C4'-P energy: -64.084 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: -179.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1224.279667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.279667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.901177 (E_RNA) where: Base-Base interactions energy: -622.019 where: short stacking energy: -261.007 Base-Backbone interact. energy: -1.035 local terms energy: -422.847237 where: bonds (distance) C4'-P energy: -123.320 bonds (distance) P-C4' energy: -120.781 flat angles C4'-P-C4' energy: -100.907 flat angles P-C4'-P energy: -60.299 tors. eta vs tors. theta energy: -17.540 Dist. restrs. and SS energy: -178.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -2503.021857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.021857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.176832 (E_RNA) where: Base-Base interactions energy: -1528.587 where: short stacking energy: -740.180 Base-Backbone interact. energy: -3.914 local terms energy: -793.675865 where: bonds (distance) C4'-P energy: -136.888 bonds (distance) P-C4' energy: -135.326 flat angles C4'-P-C4' energy: -169.145 flat angles P-C4'-P energy: -114.137 tors. eta vs tors. theta energy: -238.180 Dist. restrs. and SS energy: -176.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -2424.928486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.928486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.878084 (E_RNA) where: Base-Base interactions energy: -1473.220 where: short stacking energy: -717.112 Base-Backbone interact. energy: -0.835 local terms energy: -780.823141 where: bonds (distance) C4'-P energy: -145.302 bonds (distance) P-C4' energy: -142.022 flat angles C4'-P-C4' energy: -151.565 flat angles P-C4'-P energy: -124.504 tors. eta vs tors. theta energy: -217.429 Dist. restrs. and SS energy: -170.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -2302.600575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.600575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.860069 (E_RNA) where: Base-Base interactions energy: -1408.309 where: short stacking energy: -648.622 Base-Backbone interact. energy: -0.953 local terms energy: -730.597771 where: bonds (distance) C4'-P energy: -138.259 bonds (distance) P-C4' energy: -128.891 flat angles C4'-P-C4' energy: -163.307 flat angles P-C4'-P energy: -107.951 tors. eta vs tors. theta energy: -192.191 Dist. restrs. and SS energy: -162.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -2037.332694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.332694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.958787 (E_RNA) where: Base-Base interactions energy: -1214.457 where: short stacking energy: -580.362 Base-Backbone interact. energy: 1.001 local terms energy: -656.502598 where: bonds (distance) C4'-P energy: -120.003 bonds (distance) P-C4' energy: -128.185 flat angles C4'-P-C4' energy: -151.736 flat angles P-C4'-P energy: -88.528 tors. eta vs tors. theta energy: -168.051 Dist. restrs. and SS energy: -167.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1943.361918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.361918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.004373 (E_RNA) where: Base-Base interactions energy: -1154.537 where: short stacking energy: -538.051 Base-Backbone interact. energy: -2.047 local terms energy: -618.420476 where: bonds (distance) C4'-P energy: -129.861 bonds (distance) P-C4' energy: -110.381 flat angles C4'-P-C4' energy: -138.677 flat angles P-C4'-P energy: -96.923 tors. eta vs tors. theta energy: -142.577 Dist. restrs. and SS energy: -168.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1691.206725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.206725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.957396 (E_RNA) where: Base-Base interactions energy: -930.172 where: short stacking energy: -455.016 Base-Backbone interact. energy: -0.502 local terms energy: -583.283458 where: bonds (distance) C4'-P energy: -118.183 bonds (distance) P-C4' energy: -132.226 flat angles C4'-P-C4' energy: -130.029 flat angles P-C4'-P energy: -83.517 tors. eta vs tors. theta energy: -119.329 Dist. restrs. and SS energy: -177.249 (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: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1591.775494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.775494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.085139 (E_RNA) where: Base-Base interactions energy: -852.654 where: short stacking energy: -380.269 Base-Backbone interact. energy: -3.113 local terms energy: -565.318182 where: bonds (distance) C4'-P energy: -136.925 bonds (distance) P-C4' energy: -126.339 flat angles C4'-P-C4' energy: -133.014 flat angles P-C4'-P energy: -88.358 tors. eta vs tors. theta energy: -80.681 Dist. restrs. and SS energy: -170.690 (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: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1381.524644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.524644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.409966 (E_RNA) where: Base-Base interactions energy: -762.076 where: short stacking energy: -353.880 Base-Backbone interact. energy: -0.158 local terms energy: -452.176157 where: bonds (distance) C4'-P energy: -120.565 bonds (distance) P-C4' energy: -109.230 flat angles C4'-P-C4' energy: -92.168 flat angles P-C4'-P energy: -70.242 tors. eta vs tors. theta energy: -59.971 Dist. restrs. and SS energy: -167.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1309.509496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.509496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.865436 (E_RNA) where: Base-Base interactions energy: -671.903 where: short stacking energy: -314.134 Base-Backbone interact. energy: -0.183 local terms energy: -456.779627 where: bonds (distance) C4'-P energy: -115.238 bonds (distance) P-C4' energy: -107.397 flat angles C4'-P-C4' energy: -115.691 flat angles P-C4'-P energy: -79.347 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: -180.644 (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: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1244.797031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.797031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.138866 (E_RNA) where: Base-Base interactions energy: -656.605 where: short stacking energy: -294.553 Base-Backbone interact. energy: -1.122 local terms energy: -415.411522 where: bonds (distance) C4'-P energy: -119.111 bonds (distance) P-C4' energy: -124.080 flat angles C4'-P-C4' energy: -89.740 flat angles P-C4'-P energy: -59.907 tors. eta vs tors. theta energy: -22.574 Dist. restrs. and SS energy: -171.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -2470.866364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.866364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.219786 (E_RNA) where: Base-Base interactions energy: -1501.626 where: short stacking energy: -724.138 Base-Backbone interact. energy: -4.456 local terms energy: -785.137518 where: bonds (distance) C4'-P energy: -152.040 bonds (distance) P-C4' energy: -144.519 flat angles C4'-P-C4' energy: -160.316 flat angles P-C4'-P energy: -104.569 tors. eta vs tors. theta energy: -223.692 Dist. restrs. and SS energy: -179.647 (S_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: -2459.625766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.625766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.021321 (E_RNA) where: Base-Base interactions energy: -1499.276 where: short stacking energy: -735.179 Base-Backbone interact. energy: -1.076 local terms energy: -786.669141 where: bonds (distance) C4'-P energy: -129.657 bonds (distance) P-C4' energy: -135.547 flat angles C4'-P-C4' energy: -177.942 flat angles P-C4'-P energy: -119.279 tors. eta vs tors. theta energy: -224.243 Dist. restrs. and SS energy: -172.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -2307.902066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.902066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.251261 (E_RNA) where: Base-Base interactions energy: -1374.466 where: short stacking energy: -634.977 Base-Backbone interact. energy: -1.707 local terms energy: -761.078490 where: bonds (distance) C4'-P energy: -140.833 bonds (distance) P-C4' energy: -151.018 flat angles C4'-P-C4' energy: -167.396 flat angles P-C4'-P energy: -111.677 tors. eta vs tors. theta energy: -190.155 Dist. restrs. and SS energy: -170.651 (S_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: 414 Temperature: 1.050000 Total energy: -2053.360531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.360531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.574558 (E_RNA) where: Base-Base interactions energy: -1210.918 where: short stacking energy: -588.591 Base-Backbone interact. energy: -0.563 local terms energy: -673.093802 where: bonds (distance) C4'-P energy: -119.923 bonds (distance) P-C4' energy: -126.401 flat angles C4'-P-C4' energy: -163.819 flat angles P-C4'-P energy: -93.345 tors. eta vs tors. theta energy: -169.606 Dist. restrs. and SS energy: -168.786 (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: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1938.218466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.218466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.796683 (E_RNA) where: Base-Base interactions energy: -1140.547 where: short stacking energy: -496.485 Base-Backbone interact. energy: -4.414 local terms energy: -635.835601 where: bonds (distance) C4'-P energy: -135.548 bonds (distance) P-C4' energy: -136.017 flat angles C4'-P-C4' energy: -132.895 flat angles P-C4'-P energy: -94.210 tors. eta vs tors. theta energy: -137.166 Dist. restrs. and SS energy: -157.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1693.262590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.262590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.634563 (E_RNA) where: Base-Base interactions energy: -932.824 where: short stacking energy: -428.001 Base-Backbone interact. energy: 4.414 local terms energy: -583.225085 where: bonds (distance) C4'-P energy: -105.775 bonds (distance) P-C4' energy: -129.371 flat angles C4'-P-C4' energy: -157.615 flat angles P-C4'-P energy: -85.469 tors. eta vs tors. theta energy: -104.995 Dist. restrs. and SS energy: -181.628 (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: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1557.434917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.434917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.836048 (E_RNA) where: Base-Base interactions energy: -845.784 where: short stacking energy: -380.623 Base-Backbone interact. energy: -1.911 local terms energy: -533.140707 where: bonds (distance) C4'-P energy: -120.147 bonds (distance) P-C4' energy: -116.519 flat angles C4'-P-C4' energy: -130.107 flat angles P-C4'-P energy: -90.417 tors. eta vs tors. theta energy: -75.952 Dist. restrs. and SS energy: -176.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1329.300381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.300381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.704133 (E_RNA) where: Base-Base interactions energy: -683.943 where: short stacking energy: -336.030 Base-Backbone interact. energy: -2.407 local terms energy: -464.354022 where: bonds (distance) C4'-P energy: -110.273 bonds (distance) P-C4' energy: -125.977 flat angles C4'-P-C4' energy: -122.626 flat angles P-C4'-P energy: -59.695 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: -178.596 (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: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1317.214764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.214764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.334466 (E_RNA) where: Base-Base interactions energy: -684.187 where: short stacking energy: -316.965 Base-Backbone interact. energy: 2.242 local terms energy: -460.390243 where: bonds (distance) C4'-P energy: -112.988 bonds (distance) P-C4' energy: -111.327 flat angles C4'-P-C4' energy: -124.573 flat angles P-C4'-P energy: -55.650 tors. eta vs tors. theta energy: -55.852 Dist. restrs. and SS energy: -174.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1202.691433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.691433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.985475 (E_RNA) where: Base-Base interactions energy: -632.043 where: short stacking energy: -263.679 Base-Backbone interact. energy: 8.747 local terms energy: -403.689717 where: bonds (distance) C4'-P energy: -119.115 bonds (distance) P-C4' energy: -133.646 flat angles C4'-P-C4' energy: -94.631 flat angles P-C4'-P energy: -55.483 tors. eta vs tors. theta energy: -0.815 Dist. restrs. and SS energy: -175.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -2475.114825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.114825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.074416 (E_RNA) where: Base-Base interactions energy: -1502.019 where: short stacking energy: -724.548 Base-Backbone interact. energy: -0.318 local terms energy: -796.737923 where: bonds (distance) C4'-P energy: -143.090 bonds (distance) P-C4' energy: -154.087 flat angles C4'-P-C4' energy: -163.619 flat angles P-C4'-P energy: -113.730 tors. eta vs tors. theta energy: -222.211 Dist. restrs. and SS energy: -176.040 (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: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -2468.508067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.508067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.098102 (E_RNA) where: Base-Base interactions energy: -1517.433 where: short stacking energy: -738.077 Base-Backbone interact. energy: -3.802 local terms energy: -777.862983 where: bonds (distance) C4'-P energy: -109.008 bonds (distance) P-C4' energy: -152.536 flat angles C4'-P-C4' energy: -163.398 flat angles P-C4'-P energy: -124.712 tors. eta vs tors. theta energy: -228.209 Dist. restrs. and SS energy: -169.410 (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: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -2266.192924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.192924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.407200 (E_RNA) where: Base-Base interactions energy: -1377.281 where: short stacking energy: -620.343 Base-Backbone interact. energy: -3.185 local terms energy: -712.941531 where: bonds (distance) C4'-P energy: -119.181 bonds (distance) P-C4' energy: -137.112 flat angles C4'-P-C4' energy: -152.176 flat angles P-C4'-P energy: -106.706 tors. eta vs tors. theta energy: -197.767 Dist. restrs. and SS energy: -172.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -2125.669792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.669792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.760808 (E_RNA) where: Base-Base interactions energy: -1269.102 where: short stacking energy: -592.247 Base-Backbone interact. energy: -1.605 local terms energy: -684.053858 where: bonds (distance) C4'-P energy: -137.719 bonds (distance) P-C4' energy: -130.817 flat angles C4'-P-C4' energy: -152.170 flat angles P-C4'-P energy: -95.948 tors. eta vs tors. theta energy: -167.399 Dist. restrs. and SS energy: -170.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1919.922170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.922170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.372042 (E_RNA) where: Base-Base interactions energy: -1100.752 where: short stacking energy: -502.600 Base-Backbone interact. energy: -1.246 local terms energy: -651.373611 where: bonds (distance) C4'-P energy: -135.858 bonds (distance) P-C4' energy: -147.319 flat angles C4'-P-C4' energy: -128.324 flat angles P-C4'-P energy: -90.647 tors. eta vs tors. theta energy: -149.226 Dist. restrs. and SS energy: -166.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1705.673684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.673684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.757492 (E_RNA) where: Base-Base interactions energy: -956.212 where: short stacking energy: -449.277 Base-Backbone interact. energy: -4.956 local terms energy: -574.589771 where: bonds (distance) C4'-P energy: -117.775 bonds (distance) P-C4' energy: -121.489 flat angles C4'-P-C4' energy: -131.706 flat angles P-C4'-P energy: -93.985 tors. eta vs tors. theta energy: -109.634 Dist. restrs. and SS energy: -169.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1524.505069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.505069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.528846 (E_RNA) where: Base-Base interactions energy: -817.549 where: short stacking energy: -396.254 Base-Backbone interact. energy: 1.422 local terms energy: -539.401628 where: bonds (distance) C4'-P energy: -130.814 bonds (distance) P-C4' energy: -116.628 flat angles C4'-P-C4' energy: -132.905 flat angles P-C4'-P energy: -82.475 tors. eta vs tors. theta energy: -76.580 Dist. restrs. and SS energy: -168.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1406.059030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.059030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.067292 (E_RNA) where: Base-Base interactions energy: -732.832 where: short stacking energy: -346.641 Base-Backbone interact. energy: -2.646 local terms energy: -482.589707 where: bonds (distance) C4'-P energy: -123.519 bonds (distance) P-C4' energy: -118.796 flat angles C4'-P-C4' energy: -121.969 flat angles P-C4'-P energy: -66.384 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: -187.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1255.825262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.825262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.634043 (E_RNA) where: Base-Base interactions energy: -661.081 where: short stacking energy: -288.702 Base-Backbone interact. energy: -0.200 local terms energy: -407.353008 where: bonds (distance) C4'-P energy: -78.723 bonds (distance) P-C4' energy: -128.838 flat angles C4'-P-C4' energy: -107.274 flat angles P-C4'-P energy: -57.791 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: -187.191 (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: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1194.418241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.418241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.884871 (E_RNA) where: Base-Base interactions energy: -603.584 where: short stacking energy: -261.816 Base-Backbone interact. energy: 4.841 local terms energy: -418.141873 where: bonds (distance) C4'-P energy: -116.305 bonds (distance) P-C4' energy: -127.614 flat angles C4'-P-C4' energy: -97.132 flat angles P-C4'-P energy: -64.805 tors. eta vs tors. theta energy: -12.286 Dist. restrs. and SS energy: -177.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -2501.845180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.845180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.976282 (E_RNA) where: Base-Base interactions energy: -1543.230 where: short stacking energy: -725.627 Base-Backbone interact. energy: -1.802 local terms energy: -787.944676 where: bonds (distance) C4'-P energy: -144.728 bonds (distance) P-C4' energy: -132.836 flat angles C4'-P-C4' energy: -166.776 flat angles P-C4'-P energy: -114.839 tors. eta vs tors. theta energy: -228.766 Dist. restrs. and SS energy: -168.869 (S_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: 416 Temperature: 0.950000 Total energy: -2472.545350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.545350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.328062 (E_RNA) where: Base-Base interactions energy: -1481.877 where: short stacking energy: -733.200 Base-Backbone interact. energy: -2.390 local terms energy: -815.061297 where: bonds (distance) C4'-P energy: -147.914 bonds (distance) P-C4' energy: -148.337 flat angles C4'-P-C4' energy: -181.411 flat angles P-C4'-P energy: -99.748 tors. eta vs tors. theta energy: -237.651 Dist. restrs. and SS energy: -173.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -2264.616089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.616089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.395255 (E_RNA) where: Base-Base interactions energy: -1354.451 where: short stacking energy: -646.842 Base-Backbone interact. energy: -2.196 local terms energy: -736.748214 where: bonds (distance) C4'-P energy: -131.612 bonds (distance) P-C4' energy: -133.583 flat angles C4'-P-C4' energy: -153.189 flat angles P-C4'-P energy: -118.004 tors. eta vs tors. theta energy: -200.361 Dist. restrs. and SS energy: -171.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -2120.216808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.216808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.080495 (E_RNA) where: Base-Base interactions energy: -1268.481 where: short stacking energy: -606.368 Base-Backbone interact. energy: 0.222 local terms energy: -699.821208 where: bonds (distance) C4'-P energy: -130.339 bonds (distance) P-C4' energy: -152.872 flat angles C4'-P-C4' energy: -143.066 flat angles P-C4'-P energy: -103.298 tors. eta vs tors. theta energy: -170.246 Dist. restrs. and SS energy: -152.136 (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: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1924.766772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.766772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.657594 (E_RNA) where: Base-Base interactions energy: -1150.741 where: short stacking energy: -522.523 Base-Backbone interact. energy: -1.697 local terms energy: -619.219443 where: bonds (distance) C4'-P energy: -132.947 bonds (distance) P-C4' energy: -125.334 flat angles C4'-P-C4' energy: -131.291 flat angles P-C4'-P energy: -95.093 tors. eta vs tors. theta energy: -134.554 Dist. restrs. and SS energy: -153.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1682.073559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.073559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.735039 (E_RNA) where: Base-Base interactions energy: -944.069 where: short stacking energy: -446.183 Base-Backbone interact. energy: -0.173 local terms energy: -556.492485 where: bonds (distance) C4'-P energy: -127.749 bonds (distance) P-C4' energy: -134.832 flat angles C4'-P-C4' energy: -111.269 flat angles P-C4'-P energy: -83.067 tors. eta vs tors. theta energy: -99.575 Dist. restrs. and SS energy: -181.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1555.339935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.339935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.065537 (E_RNA) where: Base-Base interactions energy: -845.738 where: short stacking energy: -399.119 Base-Backbone interact. energy: 4.179 local terms energy: -534.506196 where: bonds (distance) C4'-P energy: -129.166 bonds (distance) P-C4' energy: -115.261 flat angles C4'-P-C4' energy: -120.728 flat angles P-C4'-P energy: -88.744 tors. eta vs tors. theta energy: -80.608 Dist. restrs. and SS energy: -179.274 (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: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1379.316382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.316382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.636240 (E_RNA) where: Base-Base interactions energy: -717.195 where: short stacking energy: -319.424 Base-Backbone interact. energy: -1.154 local terms energy: -474.287581 where: bonds (distance) C4'-P energy: -119.868 bonds (distance) P-C4' energy: -129.635 flat angles C4'-P-C4' energy: -102.967 flat angles P-C4'-P energy: -58.238 tors. eta vs tors. theta energy: -63.580 Dist. restrs. and SS energy: -186.680 (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: 416 Temperature: 1.300000 Total energy: -1243.691375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.691375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.320688 (E_RNA) where: Base-Base interactions energy: -631.102 where: short stacking energy: -281.910 Base-Backbone interact. energy: -3.180 local terms energy: -426.038352 where: bonds (distance) C4'-P energy: -118.659 bonds (distance) P-C4' energy: -119.290 flat angles C4'-P-C4' energy: -93.122 flat angles P-C4'-P energy: -68.428 tors. eta vs tors. theta energy: -26.539 Dist. restrs. and SS energy: -183.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1196.893267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.893267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.044052 (E_RNA) where: Base-Base interactions energy: -583.793 where: short stacking energy: -273.474 Base-Backbone interact. energy: -0.420 local terms energy: -424.831512 where: bonds (distance) C4'-P energy: -100.683 bonds (distance) P-C4' energy: -113.203 flat angles C4'-P-C4' energy: -102.572 flat angles P-C4'-P energy: -79.489 tors. eta vs tors. theta energy: -28.884 Dist. restrs. and SS energy: -187.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -2527.325644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.325644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.286943 (E_RNA) where: Base-Base interactions energy: -1528.353 where: short stacking energy: -740.523 Base-Backbone interact. energy: -2.148 local terms energy: -825.785551 where: bonds (distance) C4'-P energy: -165.321 bonds (distance) P-C4' energy: -157.702 flat angles C4'-P-C4' energy: -162.702 flat angles P-C4'-P energy: -116.480 tors. eta vs tors. theta energy: -223.581 Dist. restrs. and SS energy: -171.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -2492.955920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.955920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.647740 (E_RNA) where: Base-Base interactions energy: -1508.985 where: short stacking energy: -738.608 Base-Backbone interact. energy: -2.014 local terms energy: -810.648856 where: bonds (distance) C4'-P energy: -149.163 bonds (distance) P-C4' energy: -140.167 flat angles C4'-P-C4' energy: -175.463 flat angles P-C4'-P energy: -114.187 tors. eta vs tors. theta energy: -231.669 Dist. restrs. and SS energy: -171.308 (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: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -2320.840602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.840602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.475685 (E_RNA) where: Base-Base interactions energy: -1414.511 where: short stacking energy: -677.529 Base-Backbone interact. energy: -1.672 local terms energy: -731.293014 where: bonds (distance) C4'-P energy: -119.709 bonds (distance) P-C4' energy: -142.188 flat angles C4'-P-C4' energy: -153.742 flat angles P-C4'-P energy: -104.603 tors. eta vs tors. theta energy: -211.052 Dist. restrs. and SS energy: -173.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -2102.248306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.248306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.503439 (E_RNA) where: Base-Base interactions energy: -1256.074 where: short stacking energy: -592.928 Base-Backbone interact. energy: -1.724 local terms energy: -675.705273 where: bonds (distance) C4'-P energy: -122.998 bonds (distance) P-C4' energy: -126.968 flat angles C4'-P-C4' energy: -156.302 flat angles P-C4'-P energy: -105.483 tors. eta vs tors. theta energy: -163.955 Dist. restrs. and SS energy: -168.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1906.198571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.198571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.828374 (E_RNA) where: Base-Base interactions energy: -1109.177 where: short stacking energy: -531.254 Base-Backbone interact. energy: 1.341 local terms energy: -630.991663 where: bonds (distance) C4'-P energy: -138.518 bonds (distance) P-C4' energy: -137.936 flat angles C4'-P-C4' energy: -139.320 flat angles P-C4'-P energy: -75.183 tors. eta vs tors. theta energy: -140.033 Dist. restrs. and SS energy: -167.370 (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: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1667.213935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.213935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.086591 (E_RNA) where: Base-Base interactions energy: -912.627 where: short stacking energy: -452.931 Base-Backbone interact. energy: -2.460 local terms energy: -570.999767 where: bonds (distance) C4'-P energy: -120.525 bonds (distance) P-C4' energy: -129.818 flat angles C4'-P-C4' energy: -131.547 flat angles P-C4'-P energy: -87.215 tors. eta vs tors. theta energy: -101.895 Dist. restrs. and SS energy: -181.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1532.613418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.613418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.052162 (E_RNA) where: Base-Base interactions energy: -813.871 where: short stacking energy: -368.614 Base-Backbone interact. energy: -0.075 local terms energy: -539.106056 where: bonds (distance) C4'-P energy: -135.303 bonds (distance) P-C4' energy: -137.028 flat angles C4'-P-C4' energy: -127.024 flat angles P-C4'-P energy: -74.284 tors. eta vs tors. theta energy: -65.466 Dist. restrs. and SS energy: -179.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1372.967650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.967650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.538727 (E_RNA) where: Base-Base interactions energy: -692.089 where: short stacking energy: -326.215 Base-Backbone interact. energy: -3.819 local terms energy: -494.630457 where: bonds (distance) C4'-P energy: -124.326 bonds (distance) P-C4' energy: -109.558 flat angles C4'-P-C4' energy: -107.838 flat angles P-C4'-P energy: -81.140 tors. eta vs tors. theta energy: -71.769 Dist. restrs. and SS energy: -182.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1243.647042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.647042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.882345 (E_RNA) where: Base-Base interactions energy: -659.724 where: short stacking energy: -306.789 Base-Backbone interact. energy: -2.901 local terms energy: -414.257112 where: bonds (distance) C4'-P energy: -121.196 bonds (distance) P-C4' energy: -96.048 flat angles C4'-P-C4' energy: -93.469 flat angles P-C4'-P energy: -71.876 tors. eta vs tors. theta energy: -31.669 Dist. restrs. and SS energy: -166.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1232.950391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.950391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.343435 (E_RNA) where: Base-Base interactions energy: -632.466 where: short stacking energy: -284.486 Base-Backbone interact. energy: 2.528 local terms energy: -424.405182 where: bonds (distance) C4'-P energy: -100.388 bonds (distance) P-C4' energy: -105.440 flat angles C4'-P-C4' energy: -111.086 flat angles P-C4'-P energy: -76.314 tors. eta vs tors. theta energy: -31.177 Dist. restrs. and SS energy: -178.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -2452.403535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.403535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.435210 (E_RNA) where: Base-Base interactions energy: -1483.987 where: short stacking energy: -739.760 Base-Backbone interact. energy: -1.021 local terms energy: -802.426484 where: bonds (distance) C4'-P energy: -142.694 bonds (distance) P-C4' energy: -150.585 flat angles C4'-P-C4' energy: -158.568 flat angles P-C4'-P energy: -114.910 tors. eta vs tors. theta energy: -235.670 Dist. restrs. and SS energy: -164.968 (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: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -2440.481157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.481157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.269976 (E_RNA) where: Base-Base interactions energy: -1485.064 where: short stacking energy: -712.777 Base-Backbone interact. energy: -0.177 local terms energy: -790.028823 where: bonds (distance) C4'-P energy: -135.802 bonds (distance) P-C4' energy: -151.347 flat angles C4'-P-C4' energy: -153.458 flat angles P-C4'-P energy: -114.088 tors. eta vs tors. theta energy: -235.334 Dist. restrs. and SS energy: -165.211 (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: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -2280.669418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.669418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.380406 (E_RNA) where: Base-Base interactions energy: -1399.237 where: short stacking energy: -649.617 Base-Backbone interact. energy: -0.022 local terms energy: -713.121061 where: bonds (distance) C4'-P energy: -141.365 bonds (distance) P-C4' energy: -109.992 flat angles C4'-P-C4' energy: -161.102 flat angles P-C4'-P energy: -99.940 tors. eta vs tors. theta energy: -200.722 Dist. restrs. and SS energy: -168.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -2043.240925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.240925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.712462 (E_RNA) where: Base-Base interactions energy: -1212.646 where: short stacking energy: -545.057 Base-Backbone interact. energy: -0.913 local terms energy: -660.154339 where: bonds (distance) C4'-P energy: -118.901 bonds (distance) P-C4' energy: -143.334 flat angles C4'-P-C4' energy: -146.797 flat angles P-C4'-P energy: -86.785 tors. eta vs tors. theta energy: -164.338 Dist. restrs. and SS energy: -169.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -2014.313846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.313846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.595800 (E_RNA) where: Base-Base interactions energy: -1200.860 where: short stacking energy: -542.729 Base-Backbone interact. energy: -1.694 local terms energy: -649.041177 where: bonds (distance) C4'-P energy: -115.492 bonds (distance) P-C4' energy: -134.041 flat angles C4'-P-C4' energy: -142.120 flat angles P-C4'-P energy: -98.633 tors. eta vs tors. theta energy: -158.754 Dist. restrs. and SS energy: -162.718 (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: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1659.537859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.537859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.835813 (E_RNA) where: Base-Base interactions energy: -903.532 where: short stacking energy: -425.285 Base-Backbone interact. energy: -0.105 local terms energy: -584.199339 where: bonds (distance) C4'-P energy: -134.819 bonds (distance) P-C4' energy: -113.948 flat angles C4'-P-C4' energy: -135.547 flat angles P-C4'-P energy: -97.961 tors. eta vs tors. theta energy: -101.924 Dist. restrs. and SS energy: -171.702 (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: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1502.609101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.609101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.715244 (E_RNA) where: Base-Base interactions energy: -838.458 where: short stacking energy: -395.912 Base-Backbone interact. energy: -2.260 local terms energy: -489.997600 where: bonds (distance) C4'-P energy: -131.778 bonds (distance) P-C4' energy: -97.064 flat angles C4'-P-C4' energy: -116.353 flat angles P-C4'-P energy: -72.101 tors. eta vs tors. theta energy: -72.700 Dist. restrs. and SS energy: -171.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1369.511422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.511422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.875933 (E_RNA) where: Base-Base interactions energy: -682.328 where: short stacking energy: -329.814 Base-Backbone interact. energy: -3.393 local terms energy: -496.154770 where: bonds (distance) C4'-P energy: -109.686 bonds (distance) P-C4' energy: -120.919 flat angles C4'-P-C4' energy: -127.689 flat angles P-C4'-P energy: -84.013 tors. eta vs tors. theta energy: -53.846 Dist. restrs. and SS energy: -187.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1250.710549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.710549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.641241 (E_RNA) where: Base-Base interactions energy: -609.773 where: short stacking energy: -276.278 Base-Backbone interact. energy: 0.993 local terms energy: -456.861450 where: bonds (distance) C4'-P energy: -109.298 bonds (distance) P-C4' energy: -136.303 flat angles C4'-P-C4' energy: -112.246 flat angles P-C4'-P energy: -65.887 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: -185.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1188.230795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.230795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.567250 (E_RNA) where: Base-Base interactions energy: -575.397 where: short stacking energy: -232.022 Base-Backbone interact. energy: -0.337 local terms energy: -437.833467 where: bonds (distance) C4'-P energy: -116.658 bonds (distance) P-C4' energy: -123.183 flat angles C4'-P-C4' energy: -93.360 flat angles P-C4'-P energy: -71.417 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: -174.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -2473.862491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.862491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.373599 (E_RNA) where: Base-Base interactions energy: -1503.726 where: short stacking energy: -726.781 Base-Backbone interact. energy: -3.663 local terms energy: -793.983958 where: bonds (distance) C4'-P energy: -141.825 bonds (distance) P-C4' energy: -134.717 flat angles C4'-P-C4' energy: -174.769 flat angles P-C4'-P energy: -121.604 tors. eta vs tors. theta energy: -221.069 Dist. restrs. and SS energy: -172.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -2414.340377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.340377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.681059 (E_RNA) where: Base-Base interactions energy: -1466.255 where: short stacking energy: -707.466 Base-Backbone interact. energy: -0.978 local terms energy: -773.448698 where: bonds (distance) C4'-P energy: -136.029 bonds (distance) P-C4' energy: -145.341 flat angles C4'-P-C4' energy: -169.174 flat angles P-C4'-P energy: -99.366 tors. eta vs tors. theta energy: -223.539 Dist. restrs. and SS energy: -173.659 (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: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -2269.437002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.437002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.779344 (E_RNA) where: Base-Base interactions energy: -1398.291 where: short stacking energy: -661.346 Base-Backbone interact. energy: -0.762 local terms energy: -705.726662 where: bonds (distance) C4'-P energy: -140.094 bonds (distance) P-C4' energy: -134.165 flat angles C4'-P-C4' energy: -138.919 flat angles P-C4'-P energy: -97.143 tors. eta vs tors. theta energy: -195.406 Dist. restrs. and SS energy: -164.658 (S_DIST_RNA) chem. 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: -2061.735113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.735113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.899043 (E_RNA) where: Base-Base interactions energy: -1201.648 where: short stacking energy: -588.737 Base-Backbone interact. energy: -3.667 local terms energy: -702.584183 where: bonds (distance) C4'-P energy: -132.145 bonds (distance) P-C4' energy: -144.677 flat angles C4'-P-C4' energy: -155.534 flat angles P-C4'-P energy: -97.145 tors. eta vs tors. theta energy: -173.083 Dist. restrs. and SS energy: -153.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -2014.715649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.715649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.437118 (E_RNA) where: Base-Base interactions energy: -1202.236 where: short stacking energy: -554.737 Base-Backbone interact. energy: -2.282 local terms energy: -639.919712 where: bonds (distance) C4'-P energy: -123.824 bonds (distance) P-C4' energy: -133.830 flat angles C4'-P-C4' energy: -143.432 flat angles P-C4'-P energy: -85.660 tors. eta vs tors. theta energy: -153.174 Dist. restrs. and SS energy: -170.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1613.375455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.375455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.956226 (E_RNA) where: Base-Base interactions energy: -860.875 where: short stacking energy: -411.283 Base-Backbone interact. energy: 1.027 local terms energy: -570.107524 where: bonds (distance) C4'-P energy: -125.139 bonds (distance) P-C4' energy: -130.498 flat angles C4'-P-C4' energy: -130.651 flat angles P-C4'-P energy: -87.690 tors. eta vs tors. theta energy: -96.130 Dist. restrs. and SS energy: -183.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1505.443559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.443559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.734922 (E_RNA) where: Base-Base interactions energy: -828.805 where: short stacking energy: -365.793 Base-Backbone interact. energy: -4.502 local terms energy: -490.428262 where: bonds (distance) C4'-P energy: -108.095 bonds (distance) P-C4' energy: -123.206 flat angles C4'-P-C4' energy: -125.263 flat angles P-C4'-P energy: -65.726 tors. eta vs tors. theta energy: -68.138 Dist. restrs. and SS energy: -181.709 (S_DIST_RNA) chem. 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: -1354.396157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.396157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.080953 (E_RNA) where: Base-Base interactions energy: -724.729 where: short stacking energy: -347.290 Base-Backbone interact. energy: -1.763 local terms energy: -450.588166 where: bonds (distance) C4'-P energy: -126.854 bonds (distance) P-C4' energy: -105.193 flat angles C4'-P-C4' energy: -104.438 flat angles P-C4'-P energy: -71.781 tors. eta vs tors. theta energy: -42.321 Dist. restrs. and SS energy: -177.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1305.364035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.364035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.424439 (E_RNA) where: Base-Base interactions energy: -656.298 where: short stacking energy: -301.875 Base-Backbone interact. energy: -2.265 local terms energy: -462.861369 where: bonds (distance) C4'-P energy: -103.043 bonds (distance) P-C4' energy: -138.808 flat angles C4'-P-C4' energy: -111.377 flat angles P-C4'-P energy: -77.857 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: -183.940 (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: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1167.375846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.375846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.319180 (E_RNA) where: Base-Base interactions energy: -594.753 where: short stacking energy: -272.242 Base-Backbone interact. energy: 4.243 local terms energy: -393.809809 where: bonds (distance) C4'-P energy: -128.437 bonds (distance) P-C4' energy: -98.722 flat angles C4'-P-C4' energy: -95.012 flat angles P-C4'-P energy: -43.972 tors. eta vs tors. theta energy: -27.666 Dist. restrs. and SS energy: -183.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -2483.621582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.621582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.691521 (E_RNA) where: Base-Base interactions energy: -1519.019 where: short stacking energy: -735.740 Base-Backbone interact. energy: 2.496 local terms energy: -798.168974 where: bonds (distance) C4'-P energy: -149.901 bonds (distance) P-C4' energy: -139.520 flat angles C4'-P-C4' energy: -158.136 flat angles P-C4'-P energy: -116.203 tors. eta vs tors. theta energy: -234.408 Dist. restrs. and SS energy: -168.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -2436.398193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.398193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.733166 (E_RNA) where: Base-Base interactions energy: -1485.129 where: short stacking energy: -723.987 Base-Backbone interact. energy: -2.312 local terms energy: -777.291307 where: bonds (distance) C4'-P energy: -155.334 bonds (distance) P-C4' energy: -135.118 flat angles C4'-P-C4' energy: -164.995 flat angles P-C4'-P energy: -106.608 tors. eta vs tors. theta energy: -215.237 Dist. restrs. and SS energy: -171.665 (S_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: 420 Temperature: 1.000000 Total energy: -2252.781706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.781706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.745762 (E_RNA) where: Base-Base interactions energy: -1347.545 where: short stacking energy: -636.767 Base-Backbone interact. energy: -0.752 local terms energy: -732.448619 where: bonds (distance) C4'-P energy: -133.232 bonds (distance) P-C4' energy: -145.102 flat angles C4'-P-C4' energy: -154.468 flat angles P-C4'-P energy: -109.344 tors. eta vs tors. theta energy: -190.303 Dist. restrs. and SS energy: -172.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -2126.805705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.805705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.861125 (E_RNA) where: Base-Base interactions energy: -1279.238 where: short stacking energy: -618.649 Base-Backbone interact. energy: -4.542 local terms energy: -686.080430 where: bonds (distance) C4'-P energy: -120.040 bonds (distance) P-C4' energy: -142.924 flat angles C4'-P-C4' energy: -158.273 flat angles P-C4'-P energy: -100.370 tors. eta vs tors. theta energy: -164.474 Dist. restrs. and SS energy: -156.945 (S_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: 420 Temperature: 1.100000 Total energy: -2016.840005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.840005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.316186 (E_RNA) where: Base-Base interactions energy: -1196.284 where: short stacking energy: -594.719 Base-Backbone interact. energy: 2.947 local terms energy: -652.979286 where: bonds (distance) C4'-P energy: -127.912 bonds (distance) P-C4' energy: -134.367 flat angles C4'-P-C4' energy: -133.055 flat angles P-C4'-P energy: -88.051 tors. eta vs tors. theta energy: -169.595 Dist. restrs. and SS energy: -170.524 (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: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1657.057576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.057576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.492194 (E_RNA) where: Base-Base interactions energy: -927.222 where: short stacking energy: -423.719 Base-Backbone interact. energy: 5.225 local terms energy: -557.495166 where: bonds (distance) C4'-P energy: -133.542 bonds (distance) P-C4' energy: -139.663 flat angles C4'-P-C4' energy: -119.762 flat angles P-C4'-P energy: -81.647 tors. eta vs tors. theta energy: -82.882 Dist. restrs. and SS energy: -177.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1552.201061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.201061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.559797 (E_RNA) where: Base-Base interactions energy: -845.474 where: short stacking energy: -395.949 Base-Backbone interact. energy: -2.572 local terms energy: -518.514056 where: bonds (distance) C4'-P energy: -115.826 bonds (distance) P-C4' energy: -125.369 flat angles C4'-P-C4' energy: -121.694 flat angles P-C4'-P energy: -81.507 tors. eta vs tors. theta energy: -74.118 Dist. restrs. and SS energy: -185.641 (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: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1296.453044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.453044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.099686 (E_RNA) where: Base-Base interactions energy: -631.777 where: short stacking energy: -307.550 Base-Backbone interact. energy: -0.071 local terms energy: -484.251064 where: bonds (distance) C4'-P energy: -111.163 bonds (distance) P-C4' energy: -125.990 flat angles C4'-P-C4' energy: -124.622 flat angles P-C4'-P energy: -81.267 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: -180.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1317.314817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.314817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.625569 (E_RNA) where: Base-Base interactions energy: -678.031 where: short stacking energy: -301.307 Base-Backbone interact. energy: 0.750 local terms energy: -458.344644 where: bonds (distance) C4'-P energy: -109.068 bonds (distance) P-C4' energy: -117.613 flat angles C4'-P-C4' energy: -112.832 flat angles P-C4'-P energy: -74.026 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: -181.689 (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: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1207.842764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.842764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.584935 (E_RNA) where: Base-Base interactions energy: -588.974 where: short stacking energy: -262.981 Base-Backbone interact. energy: -1.595 local terms energy: -450.015565 where: bonds (distance) C4'-P energy: -101.104 bonds (distance) P-C4' energy: -116.235 flat angles C4'-P-C4' energy: -125.180 flat angles P-C4'-P energy: -67.142 tors. eta vs tors. theta energy: -40.355 Dist. restrs. and SS energy: -167.258 (S_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: 421 Temperature: 0.900000 Total energy: -2480.779381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.779381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.597325 (E_RNA) where: Base-Base interactions energy: -1528.500 where: short stacking energy: -732.663 Base-Backbone interact. energy: -1.811 local terms energy: -782.286927 where: bonds (distance) C4'-P energy: -138.081 bonds (distance) P-C4' energy: -148.181 flat angles C4'-P-C4' energy: -162.663 flat angles P-C4'-P energy: -108.225 tors. eta vs tors. theta energy: -225.137 Dist. restrs. and SS energy: -168.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -2384.749176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.749176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.543915 (E_RNA) where: Base-Base interactions energy: -1406.700 where: short stacking energy: -653.343 Base-Backbone interact. energy: -4.555 local terms energy: -796.289239 where: bonds (distance) C4'-P energy: -152.944 bonds (distance) P-C4' energy: -144.780 flat angles C4'-P-C4' energy: -167.492 flat angles P-C4'-P energy: -112.730 tors. eta vs tors. theta energy: -218.343 Dist. restrs. and SS energy: -177.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -2220.594079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.594079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.602643 (E_RNA) where: Base-Base interactions energy: -1317.212 where: short stacking energy: -618.036 Base-Backbone interact. energy: 2.057 local terms energy: -735.447776 where: bonds (distance) C4'-P energy: -137.250 bonds (distance) P-C4' energy: -135.860 flat angles C4'-P-C4' energy: -158.984 flat angles P-C4'-P energy: -109.323 tors. eta vs tors. theta energy: -194.030 Dist. restrs. and SS energy: -169.991 (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: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -2105.004650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.004650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.151027 (E_RNA) where: Base-Base interactions energy: -1257.618 where: short stacking energy: -594.999 Base-Backbone interact. energy: -2.740 local terms energy: -680.793120 where: bonds (distance) C4'-P energy: -124.408 bonds (distance) P-C4' energy: -126.805 flat angles C4'-P-C4' energy: -162.343 flat angles P-C4'-P energy: -97.934 tors. eta vs tors. theta energy: -169.303 Dist. restrs. and SS energy: -163.854 (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: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -2038.316243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.316243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.869385 (E_RNA) where: Base-Base interactions energy: -1192.880 where: short stacking energy: -557.516 Base-Backbone interact. energy: -3.045 local terms energy: -671.944847 where: bonds (distance) C4'-P energy: -140.571 bonds (distance) P-C4' energy: -131.235 flat angles C4'-P-C4' energy: -133.810 flat angles P-C4'-P energy: -102.428 tors. eta vs tors. theta energy: -163.901 Dist. restrs. and SS energy: -170.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1664.211210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.211210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.259766 (E_RNA) where: Base-Base interactions energy: -906.428 where: short stacking energy: -413.308 Base-Backbone interact. energy: 1.973 local terms energy: -589.804516 where: bonds (distance) C4'-P energy: -123.430 bonds (distance) P-C4' energy: -137.842 flat angles C4'-P-C4' energy: -134.509 flat angles P-C4'-P energy: -87.558 tors. eta vs tors. theta energy: -106.467 Dist. restrs. and SS energy: -169.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1558.475042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.475042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.403571 (E_RNA) where: Base-Base interactions energy: -853.368 where: short stacking energy: -395.328 Base-Backbone interact. energy: -0.143 local terms energy: -518.891991 where: bonds (distance) C4'-P energy: -104.645 bonds (distance) P-C4' energy: -120.903 flat angles C4'-P-C4' energy: -126.959 flat angles P-C4'-P energy: -74.467 tors. eta vs tors. theta energy: -91.919 Dist. restrs. and SS energy: -186.071 (S_DIST_RNA) chem. 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: -1350.056444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.056444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.862476 (E_RNA) where: Base-Base interactions energy: -708.502 where: short stacking energy: -338.083 Base-Backbone interact. energy: 0.789 local terms energy: -464.149497 where: bonds (distance) C4'-P energy: -106.716 bonds (distance) P-C4' energy: -123.037 flat angles C4'-P-C4' energy: -114.455 flat angles P-C4'-P energy: -70.415 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: -178.194 (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: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1257.231200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.231200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.472220 (E_RNA) where: Base-Base interactions energy: -606.553 where: short stacking energy: -269.470 Base-Backbone interact. energy: -3.751 local terms energy: -468.167691 where: bonds (distance) C4'-P energy: -119.942 bonds (distance) P-C4' energy: -118.755 flat angles C4'-P-C4' energy: -125.516 flat angles P-C4'-P energy: -54.685 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: -178.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1196.893664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.893664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.097730 (E_RNA) where: Base-Base interactions energy: -567.598 where: short stacking energy: -243.193 Base-Backbone interact. energy: -2.165 local terms energy: -450.334284 where: bonds (distance) C4'-P energy: -120.542 bonds (distance) P-C4' energy: -122.466 flat angles C4'-P-C4' energy: -103.922 flat angles P-C4'-P energy: -94.782 tors. eta vs tors. theta energy: -8.622 Dist. restrs. and SS energy: -176.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -2443.067910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.067910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.521710 (E_RNA) where: Base-Base interactions energy: -1494.154 where: short stacking energy: -721.059 Base-Backbone interact. energy: -1.058 local terms energy: -774.309866 where: bonds (distance) C4'-P energy: -139.919 bonds (distance) P-C4' energy: -145.766 flat angles C4'-P-C4' energy: -160.233 flat angles P-C4'-P energy: -110.602 tors. eta vs tors. theta energy: -217.790 Dist. restrs. and SS energy: -173.546 (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: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -2445.760147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.760147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.317782 (E_RNA) where: Base-Base interactions energy: -1490.046 where: short stacking energy: -743.054 Base-Backbone interact. energy: 4.268 local terms energy: -789.539352 where: bonds (distance) C4'-P energy: -143.389 bonds (distance) P-C4' energy: -143.444 flat angles C4'-P-C4' energy: -162.174 flat angles P-C4'-P energy: -105.490 tors. eta vs tors. theta energy: -235.042 Dist. restrs. and SS energy: -170.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -2292.197149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.197149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.860579 (E_RNA) where: Base-Base interactions energy: -1376.438 where: short stacking energy: -666.286 Base-Backbone interact. energy: -2.647 local terms energy: -742.775991 where: bonds (distance) C4'-P energy: -133.647 bonds (distance) P-C4' energy: -149.208 flat angles C4'-P-C4' energy: -157.373 flat angles P-C4'-P energy: -102.347 tors. eta vs tors. theta energy: -200.202 Dist. restrs. and SS energy: -170.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -2062.914194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.914194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.750001 (E_RNA) where: Base-Base interactions energy: -1209.922 where: short stacking energy: -577.174 Base-Backbone interact. energy: -1.391 local terms energy: -696.436445 where: bonds (distance) C4'-P energy: -142.278 bonds (distance) P-C4' energy: -118.542 flat angles C4'-P-C4' energy: -147.625 flat angles P-C4'-P energy: -95.371 tors. eta vs tors. theta energy: -192.620 Dist. restrs. and SS energy: -155.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1976.658464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.658464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.111118 (E_RNA) where: Base-Base interactions energy: -1150.370 where: short stacking energy: -526.962 Base-Backbone interact. energy: 2.331 local terms energy: -662.072514 where: bonds (distance) C4'-P energy: -114.964 bonds (distance) P-C4' energy: -144.407 flat angles C4'-P-C4' energy: -161.534 flat angles P-C4'-P energy: -98.257 tors. eta vs tors. theta energy: -142.911 Dist. restrs. and SS energy: -166.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1635.833081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.833081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.292511 (E_RNA) where: Base-Base interactions energy: -911.302 where: short stacking energy: -448.498 Base-Backbone interact. energy: 3.898 local terms energy: -547.888832 where: bonds (distance) C4'-P energy: -120.340 bonds (distance) P-C4' energy: -115.803 flat angles C4'-P-C4' energy: -131.146 flat angles P-C4'-P energy: -83.763 tors. eta vs tors. theta energy: -96.836 Dist. restrs. and SS energy: -180.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1572.779436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.779436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.003408 (E_RNA) where: Base-Base interactions energy: -871.844 where: short stacking energy: -389.370 Base-Backbone interact. energy: 0.686 local terms energy: -518.844688 where: bonds (distance) C4'-P energy: -132.595 bonds (distance) P-C4' energy: -123.968 flat angles C4'-P-C4' energy: -135.127 flat angles P-C4'-P energy: -60.873 tors. eta vs tors. theta energy: -66.282 Dist. restrs. and SS energy: -182.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1339.518625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.518625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.484944 (E_RNA) where: Base-Base interactions energy: -662.336 where: short stacking energy: -320.346 Base-Backbone interact. energy: -1.510 local terms energy: -493.638930 where: bonds (distance) C4'-P energy: -108.972 bonds (distance) P-C4' energy: -126.777 flat angles C4'-P-C4' energy: -133.222 flat angles P-C4'-P energy: -78.489 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: -182.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1291.510878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.510878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.336832 (E_RNA) where: Base-Base interactions energy: -664.499 where: short stacking energy: -301.274 Base-Backbone interact. energy: -4.006 local terms energy: -428.832192 where: bonds (distance) C4'-P energy: -95.337 bonds (distance) P-C4' energy: -114.189 flat angles C4'-P-C4' energy: -123.203 flat angles P-C4'-P energy: -69.134 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: -194.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1220.447935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.447935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.798203 (E_RNA) where: Base-Base interactions energy: -607.434 where: short stacking energy: -288.805 Base-Backbone interact. energy: 1.020 local terms energy: -431.384402 where: bonds (distance) C4'-P energy: -112.715 bonds (distance) P-C4' energy: -122.356 flat angles C4'-P-C4' energy: -110.821 flat angles P-C4'-P energy: -58.880 tors. eta vs tors. theta energy: -26.612 Dist. restrs. and SS energy: -182.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -2479.837806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.837806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.577800 (E_RNA) where: Base-Base interactions energy: -1497.959 where: short stacking energy: -724.831 Base-Backbone interact. energy: -1.888 local terms energy: -812.730405 where: bonds (distance) C4'-P energy: -146.795 bonds (distance) P-C4' energy: -148.117 flat angles C4'-P-C4' energy: -176.884 flat angles P-C4'-P energy: -113.250 tors. eta vs tors. theta energy: -227.684 Dist. restrs. and SS energy: -167.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -2434.584116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.584116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.282713 (E_RNA) where: Base-Base interactions energy: -1495.616 where: short stacking energy: -734.152 Base-Backbone interact. energy: 3.976 local terms energy: -768.641969 where: bonds (distance) C4'-P energy: -138.274 bonds (distance) P-C4' energy: -140.765 flat angles C4'-P-C4' energy: -149.654 flat angles P-C4'-P energy: -103.621 tors. eta vs tors. theta energy: -236.328 Dist. restrs. and SS energy: -174.301 (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: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -2230.406767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.406767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.030004 (E_RNA) where: Base-Base interactions energy: -1332.247 where: short stacking energy: -609.718 Base-Backbone interact. energy: -3.203 local terms energy: -722.580566 where: bonds (distance) C4'-P energy: -146.458 bonds (distance) P-C4' energy: -126.524 flat angles C4'-P-C4' energy: -161.495 flat angles P-C4'-P energy: -106.836 tors. eta vs tors. theta energy: -181.267 Dist. restrs. and SS energy: -172.377 (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: 423 Temperature: 1.050000 Total energy: -2041.897794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.897794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.886853 (E_RNA) where: Base-Base interactions energy: -1232.838 where: short stacking energy: -572.450 Base-Backbone interact. energy: 0.730 local terms energy: -646.778937 where: bonds (distance) C4'-P energy: -122.945 bonds (distance) P-C4' energy: -131.768 flat angles C4'-P-C4' energy: -153.914 flat angles P-C4'-P energy: -84.024 tors. eta vs tors. theta energy: -154.128 Dist. restrs. and SS energy: -163.011 (S_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: 423 Temperature: 1.100000 Total energy: -2011.229572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.229572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.741621 (E_RNA) where: Base-Base interactions energy: -1165.197 where: short stacking energy: -536.012 Base-Backbone interact. energy: 0.067 local terms energy: -666.612285 where: bonds (distance) C4'-P energy: -137.947 bonds (distance) P-C4' energy: -146.600 flat angles C4'-P-C4' energy: -151.253 flat angles P-C4'-P energy: -77.167 tors. eta vs tors. theta energy: -153.645 Dist. restrs. and SS energy: -179.488 (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: 423 Temperature: 1.150000 Total energy: -1696.347561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.347561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.755991 (E_RNA) where: Base-Base interactions energy: -969.004 where: short stacking energy: -451.577 Base-Backbone interact. energy: -1.606 local terms energy: -552.145988 where: bonds (distance) C4'-P energy: -122.938 bonds (distance) P-C4' energy: -116.827 flat angles C4'-P-C4' energy: -120.751 flat angles P-C4'-P energy: -94.518 tors. eta vs tors. theta energy: -97.111 Dist. restrs. and SS energy: -173.592 (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: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1607.428900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.428900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.627069 (E_RNA) where: Base-Base interactions energy: -890.617 where: short stacking energy: -403.077 Base-Backbone interact. energy: 5.264 local terms energy: -549.274223 where: bonds (distance) C4'-P energy: -120.874 bonds (distance) P-C4' energy: -121.979 flat angles C4'-P-C4' energy: -121.961 flat angles P-C4'-P energy: -93.398 tors. eta vs tors. theta energy: -91.062 Dist. restrs. and SS energy: -172.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1301.149830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.149830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.493295 (E_RNA) where: Base-Base interactions energy: -653.952 where: short stacking energy: -309.597 Base-Backbone interact. energy: 1.670 local terms energy: -471.211849 where: bonds (distance) C4'-P energy: -112.153 bonds (distance) P-C4' energy: -127.660 flat angles C4'-P-C4' energy: -110.522 flat angles P-C4'-P energy: -78.216 tors. eta vs tors. theta energy: -42.660 Dist. restrs. and SS energy: -177.657 (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: 423 Temperature: 1.300000 Total energy: -1289.057009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.057009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.262770 (E_RNA) where: Base-Base interactions energy: -676.588 where: short stacking energy: -290.332 Base-Backbone interact. energy: 4.306 local terms energy: -433.980854 where: bonds (distance) C4'-P energy: -111.540 bonds (distance) P-C4' energy: -128.238 flat angles C4'-P-C4' energy: -105.142 flat angles P-C4'-P energy: -53.161 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: -182.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1224.585048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.585048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.852495 (E_RNA) where: Base-Base interactions energy: -607.572 where: short stacking energy: -277.491 Base-Backbone interact. energy: -0.848 local terms energy: -423.432596 where: bonds (distance) C4'-P energy: -91.793 bonds (distance) P-C4' energy: -127.794 flat angles C4'-P-C4' energy: -96.493 flat angles P-C4'-P energy: -88.430 tors. eta vs tors. theta energy: -18.923 Dist. restrs. and SS energy: -192.733 (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: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -2467.641207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.641207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.123296 (E_RNA) where: Base-Base interactions energy: -1506.375 where: short stacking energy: -726.127 Base-Backbone interact. energy: 1.510 local terms energy: -789.258229 where: bonds (distance) C4'-P energy: -137.402 bonds (distance) P-C4' energy: -157.487 flat angles C4'-P-C4' energy: -167.514 flat angles P-C4'-P energy: -102.341 tors. eta vs tors. theta energy: -224.515 Dist. restrs. and SS energy: -173.518 (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: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -2456.809959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.809959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.608911 (E_RNA) where: Base-Base interactions energy: -1492.601 where: short stacking energy: -726.493 Base-Backbone interact. energy: -2.688 local terms energy: -797.319529 where: bonds (distance) C4'-P energy: -143.601 bonds (distance) P-C4' energy: -159.938 flat angles C4'-P-C4' energy: -167.278 flat angles P-C4'-P energy: -102.052 tors. eta vs tors. theta energy: -224.452 Dist. restrs. and SS energy: -164.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -2221.225689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.225689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.618635 (E_RNA) where: Base-Base interactions energy: -1314.120 where: short stacking energy: -617.108 Base-Backbone interact. energy: -3.155 local terms energy: -731.343788 where: bonds (distance) C4'-P energy: -140.297 bonds (distance) P-C4' energy: -144.989 flat angles C4'-P-C4' energy: -156.345 flat angles P-C4'-P energy: -104.140 tors. eta vs tors. theta energy: -185.572 Dist. restrs. and SS energy: -172.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -2041.419759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.419759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.708257 (E_RNA) where: Base-Base interactions energy: -1224.831 where: short stacking energy: -607.653 Base-Backbone interact. energy: 3.541 local terms energy: -663.418591 where: bonds (distance) C4'-P energy: -126.155 bonds (distance) P-C4' energy: -131.515 flat angles C4'-P-C4' energy: -140.284 flat angles P-C4'-P energy: -94.425 tors. eta vs tors. theta energy: -171.040 Dist. restrs. and SS energy: -156.712 (S_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: 424 Temperature: 1.100000 Total energy: -1998.387320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.387320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.833740 (E_RNA) where: Base-Base interactions energy: -1197.765 where: short stacking energy: -535.794 Base-Backbone interact. energy: 2.904 local terms energy: -632.972732 where: bonds (distance) C4'-P energy: -128.497 bonds (distance) P-C4' energy: -136.620 flat angles C4'-P-C4' energy: -138.428 flat angles P-C4'-P energy: -85.975 tors. eta vs tors. theta energy: -143.452 Dist. restrs. and SS energy: -170.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1620.667317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.667317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.565915 (E_RNA) where: Base-Base interactions energy: -869.665 where: short stacking energy: -406.377 Base-Backbone interact. energy: -2.898 local terms energy: -564.002692 where: bonds (distance) C4'-P energy: -130.728 bonds (distance) P-C4' energy: -127.388 flat angles C4'-P-C4' energy: -127.555 flat angles P-C4'-P energy: -87.057 tors. eta vs tors. theta energy: -91.275 Dist. restrs. and SS energy: -184.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1580.335454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.335454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.691666 (E_RNA) where: Base-Base interactions energy: -834.704 where: short stacking energy: -383.942 Base-Backbone interact. energy: 1.831 local terms energy: -562.818631 where: bonds (distance) C4'-P energy: -131.035 bonds (distance) P-C4' energy: -141.219 flat angles C4'-P-C4' energy: -127.054 flat angles P-C4'-P energy: -83.185 tors. eta vs tors. theta energy: -80.326 Dist. restrs. and SS energy: -184.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1336.642405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.642405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.967841 (E_RNA) where: Base-Base interactions energy: -663.272 where: short stacking energy: -302.576 Base-Backbone interact. energy: -0.680 local terms energy: -473.015706 where: bonds (distance) C4'-P energy: -113.085 bonds (distance) P-C4' energy: -114.696 flat angles C4'-P-C4' energy: -121.508 flat angles P-C4'-P energy: -70.045 tors. eta vs tors. theta energy: -53.682 Dist. restrs. and SS energy: -199.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1246.651690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.651690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.201318 (E_RNA) where: Base-Base interactions energy: -608.260 where: short stacking energy: -251.882 Base-Backbone interact. energy: 1.619 local terms energy: -465.560354 where: bonds (distance) C4'-P energy: -129.659 bonds (distance) P-C4' energy: -130.644 flat angles C4'-P-C4' energy: -115.878 flat angles P-C4'-P energy: -68.400 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: -174.450 (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: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1164.245956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.245956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.957212 (E_RNA) where: Base-Base interactions energy: -584.271 where: short stacking energy: -262.989 Base-Backbone interact. energy: -3.808 local terms energy: -385.877636 where: bonds (distance) C4'-P energy: -106.041 bonds (distance) P-C4' energy: -121.913 flat angles C4'-P-C4' energy: -93.950 flat angles P-C4'-P energy: -49.483 tors. eta vs tors. theta energy: -14.490 Dist. restrs. and SS energy: -190.289 (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: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -2478.814758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.814758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.454658 (E_RNA) where: Base-Base interactions energy: -1530.407 where: short stacking energy: -723.998 Base-Backbone interact. energy: -2.977 local terms energy: -770.070817 where: bonds (distance) C4'-P energy: -156.350 bonds (distance) P-C4' energy: -133.103 flat angles C4'-P-C4' energy: -161.183 flat angles P-C4'-P energy: -98.445 tors. eta vs tors. theta energy: -220.989 Dist. restrs. and SS energy: -175.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -2456.421991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.421991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.082114 (E_RNA) where: Base-Base interactions energy: -1484.576 where: short stacking energy: -727.494 Base-Backbone interact. energy: 0.978 local terms energy: -809.484097 where: bonds (distance) C4'-P energy: -156.473 bonds (distance) P-C4' energy: -159.931 flat angles C4'-P-C4' energy: -154.728 flat angles P-C4'-P energy: -113.610 tors. eta vs tors. theta energy: -224.742 Dist. restrs. and SS energy: -163.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -2200.419479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.419479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.393401 (E_RNA) where: Base-Base interactions energy: -1293.285 where: short stacking energy: -611.332 Base-Backbone interact. energy: -1.462 local terms energy: -730.646358 where: bonds (distance) C4'-P energy: -143.768 bonds (distance) P-C4' energy: -149.857 flat angles C4'-P-C4' energy: -159.906 flat angles P-C4'-P energy: -104.078 tors. eta vs tors. theta energy: -173.037 Dist. restrs. and SS energy: -175.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -2063.521240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.521240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.352026 (E_RNA) where: Base-Base interactions energy: -1205.219 where: short stacking energy: -566.347 Base-Backbone interact. energy: -1.033 local terms energy: -699.099796 where: bonds (distance) C4'-P energy: -137.279 bonds (distance) P-C4' energy: -155.957 flat angles C4'-P-C4' energy: -147.387 flat angles P-C4'-P energy: -80.995 tors. eta vs tors. theta energy: -177.482 Dist. restrs. and SS energy: -158.169 (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: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -2022.658638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.658638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.168501 (E_RNA) where: Base-Base interactions energy: -1192.049 where: short stacking energy: -582.241 Base-Backbone interact. energy: 7.088 local terms energy: -668.207768 where: bonds (distance) C4'-P energy: -133.261 bonds (distance) P-C4' energy: -127.577 flat angles C4'-P-C4' energy: -164.207 flat angles P-C4'-P energy: -80.823 tors. eta vs tors. theta energy: -162.340 Dist. restrs. and SS energy: -169.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1606.556473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.556473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.020782 (E_RNA) where: Base-Base interactions energy: -873.268 where: short stacking energy: -421.848 Base-Backbone interact. energy: 0.306 local terms energy: -559.058633 where: bonds (distance) C4'-P energy: -129.859 bonds (distance) P-C4' energy: -134.401 flat angles C4'-P-C4' energy: -135.411 flat angles P-C4'-P energy: -71.216 tors. eta vs tors. theta energy: -88.173 Dist. restrs. and SS energy: -174.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1565.221232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.221232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.308673 (E_RNA) where: Base-Base interactions energy: -823.355 where: short stacking energy: -400.607 Base-Backbone interact. energy: -2.868 local terms energy: -556.085931 where: bonds (distance) C4'-P energy: -108.503 bonds (distance) P-C4' energy: -128.786 flat angles C4'-P-C4' energy: -132.160 flat angles P-C4'-P energy: -81.157 tors. eta vs tors. theta energy: -105.480 Dist. restrs. and SS energy: -182.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1292.678898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.678898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.189455 (E_RNA) where: Base-Base interactions energy: -655.942 where: short stacking energy: -318.656 Base-Backbone interact. energy: 5.883 local terms energy: -465.131178 where: bonds (distance) C4'-P energy: -130.971 bonds (distance) P-C4' energy: -136.393 flat angles C4'-P-C4' energy: -94.032 flat angles P-C4'-P energy: -70.752 tors. eta vs tors. theta energy: -32.984 Dist. restrs. and SS energy: -177.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1232.705242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.705242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.064240 (E_RNA) where: Base-Base interactions energy: -640.288 where: short stacking energy: -279.877 Base-Backbone interact. energy: 0.467 local terms energy: -419.243159 where: bonds (distance) C4'-P energy: -121.864 bonds (distance) P-C4' energy: -116.007 flat angles C4'-P-C4' energy: -109.477 flat angles P-C4'-P energy: -51.564 tors. eta vs tors. theta energy: -20.331 Dist. restrs. and SS energy: -173.641 (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: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1182.460670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.460670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.773866 (E_RNA) where: Base-Base interactions energy: -582.231 where: short stacking energy: -244.492 Base-Backbone interact. energy: 3.043 local terms energy: -434.585528 where: bonds (distance) C4'-P energy: -125.617 bonds (distance) P-C4' energy: -111.345 flat angles C4'-P-C4' energy: -123.821 flat angles P-C4'-P energy: -49.049 tors. eta vs tors. theta energy: -24.754 Dist. restrs. and SS energy: -168.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -2517.767735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.767735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.339307 (E_RNA) where: Base-Base interactions energy: -1531.046 where: short stacking energy: -742.546 Base-Backbone interact. energy: -3.373 local terms energy: -814.919609 where: bonds (distance) C4'-P energy: -151.530 bonds (distance) P-C4' energy: -152.236 flat angles C4'-P-C4' energy: -169.359 flat angles P-C4'-P energy: -115.945 tors. eta vs tors. theta energy: -225.850 Dist. restrs. and SS energy: -168.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -2404.316257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.316257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.056218 (E_RNA) where: Base-Base interactions energy: -1467.222 where: short stacking energy: -710.890 Base-Backbone interact. energy: -3.153 local terms energy: -767.680772 where: bonds (distance) C4'-P energy: -134.669 bonds (distance) P-C4' energy: -144.647 flat angles C4'-P-C4' energy: -163.168 flat angles P-C4'-P energy: -101.026 tors. eta vs tors. theta energy: -224.170 Dist. restrs. and SS energy: -166.260 (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: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -2224.420427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.420427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.200161 (E_RNA) where: Base-Base interactions energy: -1315.913 where: short stacking energy: -634.903 Base-Backbone interact. energy: 1.652 local terms energy: -726.939038 where: bonds (distance) C4'-P energy: -135.681 bonds (distance) P-C4' energy: -138.880 flat angles C4'-P-C4' energy: -157.878 flat angles P-C4'-P energy: -104.561 tors. eta vs tors. theta energy: -189.938 Dist. restrs. and SS energy: -183.220 (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: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -2057.413616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.413616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.476007 (E_RNA) where: Base-Base interactions energy: -1227.951 where: short stacking energy: -562.208 Base-Backbone interact. energy: -2.463 local terms energy: -666.061978 where: bonds (distance) C4'-P energy: -129.933 bonds (distance) P-C4' energy: -141.293 flat angles C4'-P-C4' energy: -148.075 flat angles P-C4'-P energy: -98.738 tors. eta vs tors. theta energy: -148.023 Dist. restrs. and SS energy: -160.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1991.268269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.268269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.450934 (E_RNA) where: Base-Base interactions energy: -1185.199 where: short stacking energy: -523.507 Base-Backbone interact. energy: -2.528 local terms energy: -638.723704 where: bonds (distance) C4'-P energy: -128.662 bonds (distance) P-C4' energy: -140.358 flat angles C4'-P-C4' energy: -141.438 flat angles P-C4'-P energy: -87.394 tors. eta vs tors. theta energy: -140.872 Dist. restrs. and SS energy: -164.817 (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: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1662.792588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.792588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.831366 (E_RNA) where: Base-Base interactions energy: -917.606 where: short stacking energy: -416.622 Base-Backbone interact. energy: 3.166 local terms energy: -563.390813 where: bonds (distance) C4'-P energy: -130.559 bonds (distance) P-C4' energy: -136.762 flat angles C4'-P-C4' energy: -133.081 flat angles P-C4'-P energy: -85.038 tors. eta vs tors. theta energy: -77.951 Dist. restrs. and SS energy: -184.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1532.641958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.641958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.709763 (E_RNA) where: Base-Base interactions energy: -855.612 where: short stacking energy: -398.588 Base-Backbone interact. energy: -1.832 local terms energy: -496.265399 where: bonds (distance) C4'-P energy: -101.186 bonds (distance) P-C4' energy: -114.479 flat angles C4'-P-C4' energy: -130.036 flat angles P-C4'-P energy: -74.541 tors. eta vs tors. theta energy: -76.024 Dist. restrs. and SS energy: -178.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1309.010105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.010105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.623644 (E_RNA) where: Base-Base interactions energy: -678.730 where: short stacking energy: -281.544 Base-Backbone interact. energy: 1.486 local terms energy: -442.379270 where: bonds (distance) C4'-P energy: -123.180 bonds (distance) P-C4' energy: -114.194 flat angles C4'-P-C4' energy: -120.757 flat angles P-C4'-P energy: -56.432 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: -189.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1247.214463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.214463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.590840 (E_RNA) where: Base-Base interactions energy: -636.102 where: short stacking energy: -286.943 Base-Backbone interact. energy: -2.214 local terms energy: -430.274100 where: bonds (distance) C4'-P energy: -105.644 bonds (distance) P-C4' energy: -109.829 flat angles C4'-P-C4' energy: -114.481 flat angles P-C4'-P energy: -69.758 tors. eta vs tors. theta energy: -30.561 Dist. restrs. and SS energy: -178.624 (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: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1204.309949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.309949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.685619 (E_RNA) where: Base-Base interactions energy: -591.137 where: short stacking energy: -240.956 Base-Backbone interact. energy: 0.901 local terms energy: -436.449412 where: bonds (distance) C4'-P energy: -125.140 bonds (distance) P-C4' energy: -122.686 flat angles C4'-P-C4' energy: -93.256 flat angles P-C4'-P energy: -63.646 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: -177.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -2493.794306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.794306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.829326 (E_RNA) where: Base-Base interactions energy: -1536.728 where: short stacking energy: -744.666 Base-Backbone interact. energy: 1.306 local terms energy: -789.406872 where: bonds (distance) C4'-P energy: -140.411 bonds (distance) P-C4' energy: -139.809 flat angles C4'-P-C4' energy: -160.464 flat angles P-C4'-P energy: -117.738 tors. eta vs tors. theta energy: -230.985 Dist. restrs. and SS energy: -168.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -2394.979996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.979996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.088844 (E_RNA) where: Base-Base interactions energy: -1464.758 where: short stacking energy: -692.444 Base-Backbone interact. energy: -3.034 local terms energy: -760.296571 where: bonds (distance) C4'-P energy: -127.177 bonds (distance) P-C4' energy: -141.884 flat angles C4'-P-C4' energy: -153.065 flat angles P-C4'-P energy: -116.997 tors. eta vs tors. theta energy: -221.174 Dist. restrs. and SS energy: -166.891 (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: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -2252.923075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.923075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.956659 (E_RNA) where: Base-Base interactions energy: -1391.020 where: short stacking energy: -635.773 Base-Backbone interact. energy: 0.365 local terms energy: -689.301724 where: bonds (distance) C4'-P energy: -113.589 bonds (distance) P-C4' energy: -125.690 flat angles C4'-P-C4' energy: -150.233 flat angles P-C4'-P energy: -116.021 tors. eta vs tors. theta energy: -183.769 Dist. restrs. and SS energy: -172.966 (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: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -2026.104717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.104717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.659139 (E_RNA) where: Base-Base interactions energy: -1224.536 where: short stacking energy: -567.272 Base-Backbone interact. energy: 4.626 local terms energy: -628.748599 where: bonds (distance) C4'-P energy: -109.400 bonds (distance) P-C4' energy: -113.453 flat angles C4'-P-C4' energy: -144.646 flat angles P-C4'-P energy: -99.426 tors. eta vs tors. theta energy: -161.824 Dist. restrs. and SS energy: -177.446 (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: 427 Temperature: 1.100000 Total energy: -1980.067445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.067445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.005861 (E_RNA) where: Base-Base interactions energy: -1154.672 where: short stacking energy: -527.971 Base-Backbone interact. energy: -0.988 local terms energy: -661.345195 where: bonds (distance) C4'-P energy: -137.085 bonds (distance) P-C4' energy: -137.037 flat angles C4'-P-C4' energy: -137.227 flat angles P-C4'-P energy: -83.847 tors. eta vs tors. theta energy: -166.148 Dist. restrs. and SS energy: -163.062 (S_DIST_RNA) chem. 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: -1633.464265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.464265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.339983 (E_RNA) where: Base-Base interactions energy: -878.885 where: short stacking energy: -425.757 Base-Backbone interact. energy: -1.717 local terms energy: -569.737628 where: bonds (distance) C4'-P energy: -134.410 bonds (distance) P-C4' energy: -127.521 flat angles C4'-P-C4' energy: -137.307 flat angles P-C4'-P energy: -82.200 tors. eta vs tors. theta energy: -88.299 Dist. restrs. and SS energy: -183.124 (S_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: 427 Temperature: 1.200000 Total energy: -1517.813508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.813508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.587802 (E_RNA) where: Base-Base interactions energy: -796.343 where: short stacking energy: -355.838 Base-Backbone interact. energy: 2.581 local terms energy: -545.826164 where: bonds (distance) C4'-P energy: -125.262 bonds (distance) P-C4' energy: -128.533 flat angles C4'-P-C4' energy: -128.700 flat angles P-C4'-P energy: -94.600 tors. eta vs tors. theta energy: -68.732 Dist. restrs. and SS energy: -178.226 (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: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1369.584732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.584732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.794754 (E_RNA) where: Base-Base interactions energy: -698.319 where: short stacking energy: -307.979 Base-Backbone interact. energy: -3.365 local terms energy: -486.110623 where: bonds (distance) C4'-P energy: -126.988 bonds (distance) P-C4' energy: -126.343 flat angles C4'-P-C4' energy: -103.924 flat angles P-C4'-P energy: -69.123 tors. eta vs tors. theta energy: -59.732 Dist. restrs. and SS energy: -181.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1252.582603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.582603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.547742 (E_RNA) where: Base-Base interactions energy: -609.223 where: short stacking energy: -261.703 Base-Backbone interact. energy: 0.722 local terms energy: -477.046379 where: bonds (distance) C4'-P energy: -130.913 bonds (distance) P-C4' energy: -116.261 flat angles C4'-P-C4' energy: -122.268 flat angles P-C4'-P energy: -85.687 tors. eta vs tors. theta energy: -21.917 Dist. restrs. and SS energy: -167.035 (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: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1217.962027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.962027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.189865 (E_RNA) where: Base-Base interactions energy: -596.177 where: short stacking energy: -289.587 Base-Backbone interact. energy: -0.483 local terms energy: -436.529932 where: bonds (distance) C4'-P energy: -126.932 bonds (distance) P-C4' energy: -136.807 flat angles C4'-P-C4' energy: -100.001 flat angles P-C4'-P energy: -44.382 tors. eta vs tors. theta energy: -28.407 Dist. restrs. and SS energy: -184.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -2461.078035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.078035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.607950 (E_RNA) where: Base-Base interactions energy: -1490.845 where: short stacking energy: -720.642 Base-Backbone interact. energy: -0.624 local terms energy: -799.138803 where: bonds (distance) C4'-P energy: -147.669 bonds (distance) P-C4' energy: -146.807 flat angles C4'-P-C4' energy: -166.626 flat angles P-C4'-P energy: -115.140 tors. eta vs tors. theta energy: -222.896 Dist. restrs. and SS energy: -170.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -2472.816519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.816519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.554964 (E_RNA) where: Base-Base interactions energy: -1490.662 where: short stacking energy: -726.366 Base-Backbone interact. energy: -3.887 local terms energy: -807.006409 where: bonds (distance) C4'-P energy: -147.521 bonds (distance) P-C4' energy: -138.973 flat angles C4'-P-C4' energy: -165.169 flat angles P-C4'-P energy: -123.067 tors. eta vs tors. theta energy: -232.276 Dist. restrs. and SS energy: -171.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -2294.339160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.339160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.392778 (E_RNA) where: Base-Base interactions energy: -1362.007 where: short stacking energy: -659.786 Base-Backbone interact. energy: -2.695 local terms energy: -756.691401 where: bonds (distance) C4'-P energy: -140.250 bonds (distance) P-C4' energy: -147.650 flat angles C4'-P-C4' energy: -155.540 flat angles P-C4'-P energy: -106.585 tors. eta vs tors. theta energy: -206.667 Dist. restrs. and SS energy: -172.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -2108.052628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.052628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.410402 (E_RNA) where: Base-Base interactions energy: -1248.518 where: short stacking energy: -589.291 Base-Backbone interact. energy: 0.246 local terms energy: -685.138218 where: bonds (distance) C4'-P energy: -126.214 bonds (distance) P-C4' energy: -135.136 flat angles C4'-P-C4' energy: -157.358 flat angles P-C4'-P energy: -93.110 tors. eta vs tors. theta energy: -173.321 Dist. restrs. and SS energy: -174.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1934.652232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.652232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.512271 (E_RNA) where: Base-Base interactions energy: -1101.173 where: short stacking energy: -481.138 Base-Backbone interact. energy: -1.288 local terms energy: -673.051595 where: bonds (distance) C4'-P energy: -147.615 bonds (distance) P-C4' energy: -141.844 flat angles C4'-P-C4' energy: -149.740 flat angles P-C4'-P energy: -92.100 tors. eta vs tors. theta energy: -141.752 Dist. restrs. and SS energy: -159.140 (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: 428 Temperature: 1.150000 Total energy: -1652.630835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.630835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.019439 (E_RNA) where: Base-Base interactions energy: -900.751 where: short stacking energy: -413.543 Base-Backbone interact. energy: -0.565 local terms energy: -577.703561 where: bonds (distance) C4'-P energy: -132.834 bonds (distance) P-C4' energy: -138.094 flat angles C4'-P-C4' energy: -142.883 flat angles P-C4'-P energy: -69.834 tors. eta vs tors. theta energy: -94.059 Dist. restrs. and SS energy: -173.611 (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: 428 Temperature: 1.200000 Total energy: -1458.024490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.024490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.111021 (E_RNA) where: Base-Base interactions energy: -789.516 where: short stacking energy: -365.637 Base-Backbone interact. energy: 3.186 local terms energy: -498.781536 where: bonds (distance) C4'-P energy: -115.030 bonds (distance) P-C4' energy: -134.181 flat angles C4'-P-C4' energy: -108.203 flat angles P-C4'-P energy: -74.772 tors. eta vs tors. theta energy: -66.595 Dist. restrs. and SS energy: -172.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1442.109887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.109887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.016573 (E_RNA) where: Base-Base interactions energy: -785.951 where: short stacking energy: -364.300 Base-Backbone interact. energy: -0.112 local terms energy: -480.954303 where: bonds (distance) C4'-P energy: -111.244 bonds (distance) P-C4' energy: -117.018 flat angles C4'-P-C4' energy: -114.788 flat angles P-C4'-P energy: -84.174 tors. eta vs tors. theta energy: -53.729 Dist. restrs. and SS energy: -175.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1234.978104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.978104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.902615 (E_RNA) where: Base-Base interactions energy: -603.878 where: short stacking energy: -295.085 Base-Backbone interact. energy: 2.366 local terms energy: -449.390021 where: bonds (distance) C4'-P energy: -111.052 bonds (distance) P-C4' energy: -121.318 flat angles C4'-P-C4' energy: -108.294 flat angles P-C4'-P energy: -78.067 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: -184.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1208.958052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.958052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.025726 (E_RNA) where: Base-Base interactions energy: -602.169 where: short stacking energy: -274.477 Base-Backbone interact. energy: -5.738 local terms energy: -426.119163 where: bonds (distance) C4'-P energy: -107.259 bonds (distance) P-C4' energy: -124.561 flat angles C4'-P-C4' energy: -104.951 flat angles P-C4'-P energy: -66.481 tors. eta vs tors. theta energy: -22.867 Dist. restrs. and SS energy: -174.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -2498.107175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.107175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.407697 (E_RNA) where: Base-Base interactions energy: -1506.175 where: short stacking energy: -728.480 Base-Backbone interact. energy: -2.305 local terms energy: -821.927651 where: bonds (distance) C4'-P energy: -138.480 bonds (distance) P-C4' energy: -145.528 flat angles C4'-P-C4' energy: -172.263 flat angles P-C4'-P energy: -129.409 tors. eta vs tors. theta energy: -236.248 Dist. restrs. and SS energy: -167.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -2483.116535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.116535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.362847 (E_RNA) where: Base-Base interactions energy: -1511.021 where: short stacking energy: -737.208 Base-Backbone interact. energy: -2.089 local terms energy: -791.252040 where: bonds (distance) C4'-P energy: -123.413 bonds (distance) P-C4' energy: -151.221 flat angles C4'-P-C4' energy: -175.770 flat angles P-C4'-P energy: -114.677 tors. eta vs tors. theta energy: -226.171 Dist. restrs. and SS energy: -178.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -2273.014211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.014211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.411999 (E_RNA) where: Base-Base interactions energy: -1357.921 where: short stacking energy: -627.574 Base-Backbone interact. energy: -0.250 local terms energy: -741.240637 where: bonds (distance) C4'-P energy: -140.698 bonds (distance) P-C4' energy: -152.396 flat angles C4'-P-C4' energy: -159.815 flat angles P-C4'-P energy: -97.371 tors. eta vs tors. theta energy: -190.961 Dist. restrs. and SS energy: -173.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -2113.244952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.244952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.912329 (E_RNA) where: Base-Base interactions energy: -1230.740 where: short stacking energy: -583.639 Base-Backbone interact. energy: -0.609 local terms energy: -705.562802 where: bonds (distance) C4'-P energy: -131.271 bonds (distance) P-C4' energy: -149.753 flat angles C4'-P-C4' energy: -161.154 flat angles P-C4'-P energy: -93.823 tors. eta vs tors. theta energy: -169.561 Dist. restrs. and SS energy: -176.333 (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: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1947.503818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.503818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.574106 (E_RNA) where: Base-Base interactions energy: -1165.388 where: short stacking energy: -543.008 Base-Backbone interact. energy: -4.643 local terms energy: -614.543105 where: bonds (distance) C4'-P energy: -125.375 bonds (distance) P-C4' energy: -120.839 flat angles C4'-P-C4' energy: -143.541 flat angles P-C4'-P energy: -81.533 tors. eta vs tors. theta energy: -143.255 Dist. restrs. and SS energy: -162.930 (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: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1646.162927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.162927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.383485 (E_RNA) where: Base-Base interactions energy: -887.710 where: short stacking energy: -404.101 Base-Backbone interact. energy: -0.732 local terms energy: -578.941497 where: bonds (distance) C4'-P energy: -122.263 bonds (distance) P-C4' energy: -139.819 flat angles C4'-P-C4' energy: -130.544 flat angles P-C4'-P energy: -92.230 tors. eta vs tors. theta energy: -94.085 Dist. restrs. and SS energy: -178.779 (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: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1478.886987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.886987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.275770 (E_RNA) where: Base-Base interactions energy: -773.657 where: short stacking energy: -349.634 Base-Backbone interact. energy: -0.783 local terms energy: -528.836249 where: bonds (distance) C4'-P energy: -123.750 bonds (distance) P-C4' energy: -130.923 flat angles C4'-P-C4' energy: -111.881 flat angles P-C4'-P energy: -80.596 tors. eta vs tors. theta energy: -81.686 Dist. restrs. and SS energy: -175.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1478.351533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.351533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.628800 (E_RNA) where: Base-Base interactions energy: -800.874 where: short stacking energy: -382.318 Base-Backbone interact. energy: 2.940 local terms energy: -501.694711 where: bonds (distance) C4'-P energy: -123.534 bonds (distance) P-C4' energy: -120.595 flat angles C4'-P-C4' energy: -100.348 flat angles P-C4'-P energy: -78.825 tors. eta vs tors. theta energy: -78.392 Dist. restrs. and SS energy: -178.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1270.451947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.451947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.818051 (E_RNA) where: Base-Base interactions energy: -621.095 where: short stacking energy: -274.021 Base-Backbone interact. energy: -5.682 local terms energy: -471.041563 where: bonds (distance) C4'-P energy: -100.719 bonds (distance) P-C4' energy: -132.731 flat angles C4'-P-C4' energy: -133.555 flat angles P-C4'-P energy: -70.102 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: -172.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1236.297966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.297966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.598848 (E_RNA) where: Base-Base interactions energy: -624.027 where: short stacking energy: -278.029 Base-Backbone interact. energy: 5.400 local terms energy: -432.972295 where: bonds (distance) C4'-P energy: -125.302 bonds (distance) P-C4' energy: -104.394 flat angles C4'-P-C4' energy: -110.274 flat angles P-C4'-P energy: -68.856 tors. eta vs tors. theta energy: -24.145 Dist. restrs. and SS energy: -184.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -2452.402646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.402646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.542008 (E_RNA) where: Base-Base interactions energy: -1498.151 where: short stacking energy: -714.108 Base-Backbone interact. energy: -2.775 local terms energy: -785.616857 where: bonds (distance) C4'-P energy: -151.544 bonds (distance) P-C4' energy: -154.629 flat angles C4'-P-C4' energy: -158.469 flat angles P-C4'-P energy: -109.386 tors. eta vs tors. theta energy: -211.589 Dist. restrs. and SS energy: -165.861 (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: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -2422.242576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.242576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.092622 (E_RNA) where: Base-Base interactions energy: -1485.731 where: short stacking energy: -701.608 Base-Backbone interact. energy: 4.846 local terms energy: -769.207380 where: bonds (distance) C4'-P energy: -144.544 bonds (distance) P-C4' energy: -133.915 flat angles C4'-P-C4' energy: -166.388 flat angles P-C4'-P energy: -102.857 tors. eta vs tors. theta energy: -221.504 Dist. restrs. and SS energy: -172.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -2215.539543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.539543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.162222 (E_RNA) where: Base-Base interactions energy: -1336.014 where: short stacking energy: -637.672 Base-Backbone interact. energy: -2.019 local terms energy: -700.129464 where: bonds (distance) C4'-P energy: -138.949 bonds (distance) P-C4' energy: -133.028 flat angles C4'-P-C4' energy: -160.062 flat angles P-C4'-P energy: -87.115 tors. eta vs tors. theta energy: -180.975 Dist. restrs. and SS energy: -177.377 (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: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -2105.720176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.720176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.917634 (E_RNA) where: Base-Base interactions energy: -1258.675 where: short stacking energy: -577.233 Base-Backbone interact. energy: -1.803 local terms energy: -680.439637 where: bonds (distance) C4'-P energy: -150.064 bonds (distance) P-C4' energy: -120.088 flat angles C4'-P-C4' energy: -142.845 flat angles P-C4'-P energy: -108.435 tors. eta vs tors. theta energy: -159.006 Dist. restrs. and SS energy: -164.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1974.139828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.139828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.375665 (E_RNA) where: Base-Base interactions energy: -1193.611 where: short stacking energy: -550.657 Base-Backbone interact. energy: -2.576 local terms energy: -613.189088 where: bonds (distance) C4'-P energy: -120.337 bonds (distance) P-C4' energy: -126.418 flat angles C4'-P-C4' energy: -140.970 flat angles P-C4'-P energy: -85.195 tors. eta vs tors. theta energy: -140.270 Dist. restrs. and SS energy: -164.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1639.280760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.280760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.715662 (E_RNA) where: Base-Base interactions energy: -895.664 where: short stacking energy: -425.096 Base-Backbone interact. energy: -1.992 local terms energy: -565.059450 where: bonds (distance) C4'-P energy: -128.509 bonds (distance) P-C4' energy: -127.753 flat angles C4'-P-C4' energy: -129.311 flat angles P-C4'-P energy: -81.128 tors. eta vs tors. theta energy: -98.359 Dist. restrs. and SS energy: -176.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1533.202267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.202267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.550956 (E_RNA) where: Base-Base interactions energy: -826.377 where: short stacking energy: -394.132 Base-Backbone interact. energy: -3.313 local terms energy: -520.861665 where: bonds (distance) C4'-P energy: -129.074 bonds (distance) P-C4' energy: -120.714 flat angles C4'-P-C4' energy: -146.231 flat angles P-C4'-P energy: -57.351 tors. eta vs tors. theta energy: -67.492 Dist. restrs. and SS energy: -182.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1464.143549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.143549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.439511 (E_RNA) where: Base-Base interactions energy: -787.795 where: short stacking energy: -379.680 Base-Backbone interact. energy: -1.141 local terms energy: -496.503845 where: bonds (distance) C4'-P energy: -93.549 bonds (distance) P-C4' energy: -128.816 flat angles C4'-P-C4' energy: -139.225 flat angles P-C4'-P energy: -72.100 tors. eta vs tors. theta energy: -62.813 Dist. restrs. and SS energy: -178.704 (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: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1257.542528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.542528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.663237 (E_RNA) where: Base-Base interactions energy: -655.510 where: short stacking energy: -291.395 Base-Backbone interact. energy: 0.376 local terms energy: -435.529022 where: bonds (distance) C4'-P energy: -104.063 bonds (distance) P-C4' energy: -111.841 flat angles C4'-P-C4' energy: -125.091 flat angles P-C4'-P energy: -63.858 tors. eta vs tors. theta energy: -30.676 Dist. restrs. and SS energy: -166.879 (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: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1159.301533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.301533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.954639 (E_RNA) where: Base-Base interactions energy: -552.273 where: short stacking energy: -241.102 Base-Backbone interact. energy: -3.301 local terms energy: -413.380645 where: bonds (distance) C4'-P energy: -98.097 bonds (distance) P-C4' energy: -125.384 flat angles C4'-P-C4' energy: -107.346 flat angles P-C4'-P energy: -60.982 tors. eta vs tors. theta energy: -21.571 Dist. restrs. and SS energy: -190.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -2459.035504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.035504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.177909 (E_RNA) where: Base-Base interactions energy: -1500.444 where: short stacking energy: -713.857 Base-Backbone interact. energy: -3.910 local terms energy: -775.823399 where: bonds (distance) C4'-P energy: -139.797 bonds (distance) P-C4' energy: -146.633 flat angles C4'-P-C4' energy: -156.638 flat angles P-C4'-P energy: -118.650 tors. eta vs tors. theta energy: -214.106 Dist. restrs. and SS energy: -178.858 (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: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -2415.187472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.187472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.669639 (E_RNA) where: Base-Base interactions energy: -1463.696 where: short stacking energy: -698.777 Base-Backbone interact. energy: -4.303 local terms energy: -772.670599 where: bonds (distance) C4'-P energy: -144.989 bonds (distance) P-C4' energy: -140.386 flat angles C4'-P-C4' energy: -160.116 flat angles P-C4'-P energy: -101.927 tors. eta vs tors. theta energy: -225.252 Dist. restrs. and SS energy: -174.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -2213.022825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.022825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.441635 (E_RNA) where: Base-Base interactions energy: -1311.241 where: short stacking energy: -621.363 Base-Backbone interact. energy: -1.640 local terms energy: -721.561153 where: bonds (distance) C4'-P energy: -148.998 bonds (distance) P-C4' energy: -145.819 flat angles C4'-P-C4' energy: -141.508 flat angles P-C4'-P energy: -107.135 tors. eta vs tors. theta energy: -178.102 Dist. restrs. and SS energy: -178.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -2040.375151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.375151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.723051 (E_RNA) where: Base-Base interactions energy: -1206.611 where: short stacking energy: -558.278 Base-Backbone interact. energy: -1.302 local terms energy: -669.809913 where: bonds (distance) C4'-P energy: -127.333 bonds (distance) P-C4' energy: -146.659 flat angles C4'-P-C4' energy: -159.630 flat angles P-C4'-P energy: -81.825 tors. eta vs tors. theta energy: -154.362 Dist. restrs. and SS energy: -162.652 (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: 431 Temperature: 1.100000 Total energy: -2014.159685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.159685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.107748 (E_RNA) where: Base-Base interactions energy: -1171.061 where: short stacking energy: -550.563 Base-Backbone interact. energy: -1.574 local terms energy: -669.472627 where: bonds (distance) C4'-P energy: -131.864 bonds (distance) P-C4' energy: -133.955 flat angles C4'-P-C4' energy: -144.333 flat angles P-C4'-P energy: -115.524 tors. eta vs tors. theta energy: -143.797 Dist. restrs. and SS energy: -172.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1720.778732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.778732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.920576 (E_RNA) where: Base-Base interactions energy: -957.685 where: short stacking energy: -444.983 Base-Backbone interact. energy: 0.635 local terms energy: -586.870906 where: bonds (distance) C4'-P energy: -117.445 bonds (distance) P-C4' energy: -123.406 flat angles C4'-P-C4' energy: -150.616 flat angles P-C4'-P energy: -89.312 tors. eta vs tors. theta energy: -106.092 Dist. restrs. and SS energy: -176.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1538.085491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.085491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.142349 (E_RNA) where: Base-Base interactions energy: -823.381 where: short stacking energy: -401.956 Base-Backbone interact. energy: 2.722 local terms energy: -539.483906 where: bonds (distance) C4'-P energy: -122.210 bonds (distance) P-C4' energy: -122.210 flat angles C4'-P-C4' energy: -132.500 flat angles P-C4'-P energy: -86.130 tors. eta vs tors. theta energy: -76.432 Dist. restrs. and SS energy: -177.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1420.567657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.567657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.270788 (E_RNA) where: Base-Base interactions energy: -784.450 where: short stacking energy: -376.391 Base-Backbone interact. energy: -3.269 local terms energy: -455.551637 where: bonds (distance) C4'-P energy: -108.794 bonds (distance) P-C4' energy: -113.424 flat angles C4'-P-C4' energy: -110.476 flat angles P-C4'-P energy: -46.930 tors. eta vs tors. theta energy: -75.928 Dist. restrs. and SS energy: -177.297 (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: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1242.404385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.404385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.934464 (E_RNA) where: Base-Base interactions energy: -641.504 where: short stacking energy: -313.672 Base-Backbone interact. energy: 3.451 local terms energy: -429.881714 where: bonds (distance) C4'-P energy: -91.688 bonds (distance) P-C4' energy: -131.149 flat angles C4'-P-C4' energy: -95.569 flat angles P-C4'-P energy: -60.317 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: -174.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1173.212387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.212387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.186134 (E_RNA) where: Base-Base interactions energy: -556.238 where: short stacking energy: -251.047 Base-Backbone interact. energy: -0.659 local terms energy: -442.288891 where: bonds (distance) C4'-P energy: -130.853 bonds (distance) P-C4' energy: -130.072 flat angles C4'-P-C4' energy: -102.982 flat angles P-C4'-P energy: -53.412 tors. eta vs tors. theta energy: -24.970 Dist. restrs. and SS energy: -174.026 (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: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -2510.065435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.065435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.257989 (E_RNA) where: Base-Base interactions energy: -1528.895 where: short stacking energy: -752.937 Base-Backbone interact. energy: -2.009 local terms energy: -804.354589 where: bonds (distance) C4'-P energy: -127.529 bonds (distance) P-C4' energy: -152.177 flat angles C4'-P-C4' energy: -176.506 flat angles P-C4'-P energy: -109.363 tors. eta vs tors. theta energy: -238.780 Dist. restrs. and SS energy: -174.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -2384.564302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.564302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.805784 (E_RNA) where: Base-Base interactions energy: -1425.690 where: short stacking energy: -687.337 Base-Backbone interact. energy: -2.990 local terms energy: -788.125646 where: bonds (distance) C4'-P energy: -147.311 bonds (distance) P-C4' energy: -143.242 flat angles C4'-P-C4' energy: -171.798 flat angles P-C4'-P energy: -110.441 tors. eta vs tors. theta energy: -215.333 Dist. restrs. and SS energy: -167.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -2208.735631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.735631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.493571 (E_RNA) where: Base-Base interactions energy: -1326.395 where: short stacking energy: -659.870 Base-Backbone interact. energy: -2.300 local terms energy: -711.798267 where: bonds (distance) C4'-P energy: -135.359 bonds (distance) P-C4' energy: -119.652 flat angles C4'-P-C4' energy: -147.865 flat angles P-C4'-P energy: -108.155 tors. eta vs tors. theta energy: -200.767 Dist. restrs. and SS energy: -168.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -2034.146197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.146197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.963895 (E_RNA) where: Base-Base interactions energy: -1211.062 where: short stacking energy: -556.150 Base-Backbone interact. energy: -2.604 local terms energy: -660.297903 where: bonds (distance) C4'-P energy: -128.306 bonds (distance) P-C4' energy: -143.160 flat angles C4'-P-C4' energy: -142.104 flat angles P-C4'-P energy: -88.747 tors. eta vs tors. theta energy: -157.980 Dist. restrs. and SS energy: -160.182 (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: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1981.907399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.907399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.040571 (E_RNA) where: Base-Base interactions energy: -1157.896 where: short stacking energy: -513.068 Base-Backbone interact. energy: -2.328 local terms energy: -645.816259 where: bonds (distance) C4'-P energy: -124.842 bonds (distance) P-C4' energy: -144.523 flat angles C4'-P-C4' energy: -141.464 flat angles P-C4'-P energy: -95.077 tors. eta vs tors. theta energy: -139.910 Dist. restrs. and SS energy: -175.867 (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: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1764.319569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.319569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.077730 (E_RNA) where: Base-Base interactions energy: -973.274 where: short stacking energy: -437.761 Base-Backbone interact. energy: -3.180 local terms energy: -593.623779 where: bonds (distance) C4'-P energy: -127.530 bonds (distance) P-C4' energy: -148.126 flat angles C4'-P-C4' energy: -131.555 flat angles P-C4'-P energy: -85.186 tors. eta vs tors. theta energy: -101.226 Dist. restrs. and SS energy: -194.242 (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: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1515.207672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.207672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.190972 (E_RNA) where: Base-Base interactions energy: -800.743 where: short stacking energy: -380.814 Base-Backbone interact. energy: 3.409 local terms energy: -544.856819 where: bonds (distance) C4'-P energy: -109.795 bonds (distance) P-C4' energy: -130.861 flat angles C4'-P-C4' energy: -134.040 flat angles P-C4'-P energy: -79.910 tors. eta vs tors. theta energy: -90.250 Dist. restrs. and SS energy: -173.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1453.221151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.221151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.803356 (E_RNA) where: Base-Base interactions energy: -781.778 where: short stacking energy: -363.056 Base-Backbone interact. energy: -1.651 local terms energy: -491.373706 where: bonds (distance) C4'-P energy: -100.821 bonds (distance) P-C4' energy: -124.416 flat angles C4'-P-C4' energy: -128.627 flat angles P-C4'-P energy: -79.569 tors. eta vs tors. theta energy: -57.941 Dist. restrs. and SS energy: -178.418 (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: 432 Temperature: 1.300000 Total energy: -1272.231037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.231037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.378175 (E_RNA) where: Base-Base interactions energy: -647.820 where: short stacking energy: -314.321 Base-Backbone interact. energy: 1.632 local terms energy: -458.190173 where: bonds (distance) C4'-P energy: -105.317 bonds (distance) P-C4' energy: -121.914 flat angles C4'-P-C4' energy: -131.476 flat angles P-C4'-P energy: -61.766 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: -167.853 (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: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1195.198019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.198019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.100144 (E_RNA) where: Base-Base interactions energy: -608.831 where: short stacking energy: -275.270 Base-Backbone interact. energy: 1.345 local terms energy: -406.614002 where: bonds (distance) C4'-P energy: -96.825 bonds (distance) P-C4' energy: -132.014 flat angles C4'-P-C4' energy: -97.033 flat angles P-C4'-P energy: -62.344 tors. eta vs tors. theta energy: -18.397 Dist. restrs. and SS energy: -181.098 (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: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -2515.703097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.703097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.630889 (E_RNA) where: Base-Base interactions energy: -1528.137 where: short stacking energy: -741.130 Base-Backbone interact. energy: 1.749 local terms energy: -819.242914 where: bonds (distance) C4'-P energy: -143.247 bonds (distance) P-C4' energy: -148.565 flat angles C4'-P-C4' energy: -165.806 flat angles P-C4'-P energy: -128.297 tors. eta vs tors. theta energy: -233.327 Dist. restrs. and SS energy: -170.072 (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: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -2378.531992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.531992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.785639 (E_RNA) where: Base-Base interactions energy: -1431.338 where: short stacking energy: -686.078 Base-Backbone interact. energy: -0.746 local terms energy: -775.701626 where: bonds (distance) C4'-P energy: -134.869 bonds (distance) P-C4' energy: -152.201 flat angles C4'-P-C4' energy: -174.920 flat angles P-C4'-P energy: -106.826 tors. eta vs tors. theta energy: -206.886 Dist. restrs. and SS energy: -170.746 (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: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -2221.613114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.613114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.635667 (E_RNA) where: Base-Base interactions energy: -1350.797 where: short stacking energy: -654.355 Base-Backbone interact. energy: -1.259 local terms energy: -705.579446 where: bonds (distance) C4'-P energy: -121.067 bonds (distance) P-C4' energy: -137.129 flat angles C4'-P-C4' energy: -164.032 flat angles P-C4'-P energy: -96.776 tors. eta vs tors. theta energy: -186.576 Dist. restrs. and SS energy: -163.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -2050.437070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.437070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.591948 (E_RNA) where: Base-Base interactions energy: -1217.046 where: short stacking energy: -545.519 Base-Backbone interact. energy: -2.942 local terms energy: -666.604329 where: bonds (distance) C4'-P energy: -122.139 bonds (distance) P-C4' energy: -160.229 flat angles C4'-P-C4' energy: -143.957 flat angles P-C4'-P energy: -91.996 tors. eta vs tors. theta energy: -148.284 Dist. restrs. and SS energy: -163.845 (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: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1948.081932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.081932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.811458 (E_RNA) where: Base-Base interactions energy: -1152.014 where: short stacking energy: -543.005 Base-Backbone interact. energy: 2.908 local terms energy: -625.705215 where: bonds (distance) C4'-P energy: -119.428 bonds (distance) P-C4' energy: -127.412 flat angles C4'-P-C4' energy: -137.109 flat angles P-C4'-P energy: -97.997 tors. eta vs tors. theta energy: -143.760 Dist. restrs. and SS energy: -173.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1736.431360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.431360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.830941 (E_RNA) where: Base-Base interactions energy: -979.370 where: short stacking energy: -447.072 Base-Backbone interact. energy: -0.829 local terms energy: -566.631790 where: bonds (distance) C4'-P energy: -137.115 bonds (distance) P-C4' energy: -116.502 flat angles C4'-P-C4' energy: -124.858 flat angles P-C4'-P energy: -75.684 tors. eta vs tors. theta energy: -112.474 Dist. restrs. and SS energy: -189.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1538.371871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.371871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.162496 (E_RNA) where: Base-Base interactions energy: -806.554 where: short stacking energy: -392.663 Base-Backbone interact. energy: -3.773 local terms energy: -556.835181 where: bonds (distance) C4'-P energy: -126.379 bonds (distance) P-C4' energy: -148.161 flat angles C4'-P-C4' energy: -132.641 flat angles P-C4'-P energy: -79.267 tors. eta vs tors. theta energy: -70.387 Dist. restrs. and SS energy: -171.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1441.566565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.566565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.691965 (E_RNA) where: Base-Base interactions energy: -781.864 where: short stacking energy: -351.636 Base-Backbone interact. energy: -0.634 local terms energy: -484.193220 where: bonds (distance) C4'-P energy: -120.168 bonds (distance) P-C4' energy: -124.463 flat angles C4'-P-C4' energy: -122.770 flat angles P-C4'-P energy: -56.418 tors. eta vs tors. theta energy: -60.374 Dist. restrs. and SS energy: -174.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1296.037906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.037906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.721462 (E_RNA) where: Base-Base interactions energy: -686.030 where: short stacking energy: -336.217 Base-Backbone interact. energy: -1.561 local terms energy: -439.130252 where: bonds (distance) C4'-P energy: -93.604 bonds (distance) P-C4' energy: -117.890 flat angles C4'-P-C4' energy: -106.700 flat angles P-C4'-P energy: -61.075 tors. eta vs tors. theta energy: -59.862 Dist. restrs. and SS energy: -169.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1188.433019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.433019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.827479 (E_RNA) where: Base-Base interactions energy: -578.870 where: short stacking energy: -270.182 Base-Backbone interact. energy: -1.193 local terms energy: -442.763787 where: bonds (distance) C4'-P energy: -114.684 bonds (distance) P-C4' energy: -116.194 flat angles C4'-P-C4' energy: -121.385 flat angles P-C4'-P energy: -55.871 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: -165.606 (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: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -2512.472753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.472753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.010511 (E_RNA) where: Base-Base interactions energy: -1531.717 where: short stacking energy: -735.420 Base-Backbone interact. energy: -2.715 local terms energy: -807.578594 where: bonds (distance) C4'-P energy: -150.386 bonds (distance) P-C4' energy: -137.265 flat angles C4'-P-C4' energy: -171.725 flat angles P-C4'-P energy: -112.796 tors. eta vs tors. theta energy: -235.406 Dist. restrs. and SS energy: -170.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -2366.383267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.383267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.457148 (E_RNA) where: Base-Base interactions energy: -1456.853 where: short stacking energy: -701.317 Base-Backbone interact. energy: 2.496 local terms energy: -737.100041 where: bonds (distance) C4'-P energy: -142.498 bonds (distance) P-C4' energy: -126.273 flat angles C4'-P-C4' energy: -151.648 flat angles P-C4'-P energy: -102.452 tors. eta vs tors. theta energy: -214.229 Dist. restrs. and SS energy: -174.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -2220.868693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.868693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.875541 (E_RNA) where: Base-Base interactions energy: -1335.699 where: short stacking energy: -662.855 Base-Backbone interact. energy: -1.316 local terms energy: -711.859844 where: bonds (distance) C4'-P energy: -117.182 bonds (distance) P-C4' energy: -149.747 flat angles C4'-P-C4' energy: -142.888 flat angles P-C4'-P energy: -106.719 tors. eta vs tors. theta energy: -195.325 Dist. restrs. and SS energy: -171.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -2062.258181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.258181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.855708 (E_RNA) where: Base-Base interactions energy: -1206.959 where: short stacking energy: -564.370 Base-Backbone interact. energy: -3.677 local terms energy: -687.219766 where: bonds (distance) C4'-P energy: -137.067 bonds (distance) P-C4' energy: -151.758 flat angles C4'-P-C4' energy: -129.808 flat angles P-C4'-P energy: -107.635 tors. eta vs tors. theta energy: -160.952 Dist. restrs. and SS energy: -164.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -2018.337390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.337390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.573499 (E_RNA) where: Base-Base interactions energy: -1176.111 where: short stacking energy: -558.541 Base-Backbone interact. energy: -3.329 local terms energy: -665.133062 where: bonds (distance) C4'-P energy: -116.472 bonds (distance) P-C4' energy: -139.225 flat angles C4'-P-C4' energy: -146.722 flat angles P-C4'-P energy: -95.275 tors. eta vs tors. theta energy: -167.440 Dist. restrs. and SS energy: -173.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1709.930047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.930047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.941395 (E_RNA) where: Base-Base interactions energy: -952.964 where: short stacking energy: -441.842 Base-Backbone interact. energy: -2.193 local terms energy: -565.784012 where: bonds (distance) C4'-P energy: -127.412 bonds (distance) P-C4' energy: -124.034 flat angles C4'-P-C4' energy: -113.558 flat angles P-C4'-P energy: -90.197 tors. eta vs tors. theta energy: -110.583 Dist. restrs. and SS energy: -188.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1519.228531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.228531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.119869 (E_RNA) where: Base-Base interactions energy: -809.441 where: short stacking energy: -355.627 Base-Backbone interact. energy: 1.518 local terms energy: -534.197202 where: bonds (distance) C4'-P energy: -131.468 bonds (distance) P-C4' energy: -125.690 flat angles C4'-P-C4' energy: -122.321 flat angles P-C4'-P energy: -90.529 tors. eta vs tors. theta energy: -64.189 Dist. restrs. and SS energy: -177.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1454.835936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.835936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.656297 (E_RNA) where: Base-Base interactions energy: -798.593 where: short stacking energy: -363.287 Base-Backbone interact. energy: 2.633 local terms energy: -480.696445 where: bonds (distance) C4'-P energy: -112.573 bonds (distance) P-C4' energy: -115.325 flat angles C4'-P-C4' energy: -130.556 flat angles P-C4'-P energy: -77.814 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: -178.180 (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: 434 Temperature: 1.300000 Total energy: -1302.384164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.384164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.175336 (E_RNA) where: Base-Base interactions energy: -674.536 where: short stacking energy: -323.736 Base-Backbone interact. energy: -2.180 local terms energy: -443.458960 where: bonds (distance) C4'-P energy: -116.038 bonds (distance) P-C4' energy: -102.207 flat angles C4'-P-C4' energy: -114.142 flat angles P-C4'-P energy: -70.154 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: -182.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1211.640702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.640702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.490856 (E_RNA) where: Base-Base interactions energy: -608.150 where: short stacking energy: -279.964 Base-Backbone interact. energy: -3.282 local terms energy: -418.058499 where: bonds (distance) C4'-P energy: -109.821 bonds (distance) P-C4' energy: -133.388 flat angles C4'-P-C4' energy: -86.534 flat angles P-C4'-P energy: -49.014 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: -182.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -2527.276912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.276912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.504396 (E_RNA) where: Base-Base interactions energy: -1543.463 where: short stacking energy: -748.606 Base-Backbone interact. energy: -2.588 local terms energy: -806.453180 where: bonds (distance) C4'-P energy: -137.479 bonds (distance) P-C4' energy: -158.985 flat angles C4'-P-C4' energy: -144.554 flat angles P-C4'-P energy: -125.403 tors. eta vs tors. theta energy: -240.032 Dist. restrs. and SS energy: -174.773 (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: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -2379.749701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.749701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.154445 (E_RNA) where: Base-Base interactions energy: -1451.178 where: short stacking energy: -679.171 Base-Backbone interact. energy: -3.499 local terms energy: -746.477683 where: bonds (distance) C4'-P energy: -130.642 bonds (distance) P-C4' energy: -146.394 flat angles C4'-P-C4' energy: -177.133 flat angles P-C4'-P energy: -92.581 tors. eta vs tors. theta energy: -199.728 Dist. restrs. and SS energy: -178.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -2231.033924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.033924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.752679 (E_RNA) where: Base-Base interactions energy: -1339.567 where: short stacking energy: -662.301 Base-Backbone interact. energy: 0.911 local terms energy: -722.096604 where: bonds (distance) C4'-P energy: -121.335 bonds (distance) P-C4' energy: -148.498 flat angles C4'-P-C4' energy: -165.122 flat angles P-C4'-P energy: -97.276 tors. eta vs tors. theta energy: -189.866 Dist. restrs. and SS energy: -170.281 (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: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -2037.697819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.697819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.564076 (E_RNA) where: Base-Base interactions energy: -1188.828 where: short stacking energy: -555.907 Base-Backbone interact. energy: -3.617 local terms energy: -673.119190 where: bonds (distance) C4'-P energy: -137.614 bonds (distance) P-C4' energy: -141.298 flat angles C4'-P-C4' energy: -143.341 flat angles P-C4'-P energy: -96.476 tors. eta vs tors. theta energy: -154.390 Dist. restrs. and SS energy: -172.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -2020.603684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.603684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.681612 (E_RNA) where: Base-Base interactions energy: -1197.103 where: short stacking energy: -556.624 Base-Backbone interact. energy: -2.010 local terms energy: -656.569411 where: bonds (distance) C4'-P energy: -126.889 bonds (distance) P-C4' energy: -121.080 flat angles C4'-P-C4' energy: -151.358 flat angles P-C4'-P energy: -90.410 tors. eta vs tors. theta energy: -166.832 Dist. restrs. and SS energy: -164.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1756.784958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.784958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.994558 (E_RNA) where: Base-Base interactions energy: -975.462 where: short stacking energy: -452.154 Base-Backbone interact. energy: -0.569 local terms energy: -597.963814 where: bonds (distance) C4'-P energy: -118.408 bonds (distance) P-C4' energy: -131.542 flat angles C4'-P-C4' energy: -146.953 flat angles P-C4'-P energy: -99.478 tors. eta vs tors. theta energy: -101.582 Dist. restrs. and SS energy: -182.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1508.789011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.789011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.718748 (E_RNA) where: Base-Base interactions energy: -802.891 where: short stacking energy: -384.893 Base-Backbone interact. energy: 10.354 local terms energy: -539.182007 where: bonds (distance) C4'-P energy: -132.300 bonds (distance) P-C4' energy: -117.287 flat angles C4'-P-C4' energy: -133.254 flat angles P-C4'-P energy: -89.555 tors. eta vs tors. theta energy: -66.786 Dist. restrs. and SS energy: -177.070 (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: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1498.456562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.456562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.501042 (E_RNA) where: Base-Base interactions energy: -791.324 where: short stacking energy: -379.559 Base-Backbone interact. energy: -0.070 local terms energy: -523.106987 where: bonds (distance) C4'-P energy: -128.870 bonds (distance) P-C4' energy: -131.492 flat angles C4'-P-C4' energy: -111.547 flat angles P-C4'-P energy: -77.781 tors. eta vs tors. theta energy: -73.417 Dist. restrs. and SS energy: -183.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1260.968597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.968597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.410861 (E_RNA) where: Base-Base interactions energy: -650.746 where: short stacking energy: -307.138 Base-Backbone interact. energy: 2.403 local terms energy: -451.068195 where: bonds (distance) C4'-P energy: -103.268 bonds (distance) P-C4' energy: -124.209 flat angles C4'-P-C4' energy: -105.149 flat angles P-C4'-P energy: -66.043 tors. eta vs tors. theta energy: -52.399 Dist. restrs. and SS energy: -161.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1205.835127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.835127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.518881 (E_RNA) where: Base-Base interactions energy: -615.432 where: short stacking energy: -272.944 Base-Backbone interact. energy: -0.923 local terms energy: -403.163783 where: bonds (distance) C4'-P energy: -126.642 bonds (distance) P-C4' energy: -117.190 flat angles C4'-P-C4' energy: -102.532 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -23.622 Dist. restrs. and SS energy: -186.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -2540.733423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.733423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.478143 (E_RNA) where: Base-Base interactions energy: -1553.692 where: short stacking energy: -754.248 Base-Backbone interact. energy: -2.394 local terms energy: -813.392355 where: bonds (distance) C4'-P energy: -142.009 bonds (distance) P-C4' energy: -152.859 flat angles C4'-P-C4' energy: -170.832 flat angles P-C4'-P energy: -109.040 tors. eta vs tors. theta energy: -238.652 Dist. restrs. and SS energy: -171.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -2395.407265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.407265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.838528 (E_RNA) where: Base-Base interactions energy: -1429.027 where: short stacking energy: -695.035 Base-Backbone interact. energy: -5.665 local terms energy: -789.146670 where: bonds (distance) C4'-P energy: -162.701 bonds (distance) P-C4' energy: -151.929 flat angles C4'-P-C4' energy: -152.999 flat angles P-C4'-P energy: -89.701 tors. eta vs tors. theta energy: -231.816 Dist. restrs. and SS energy: -171.569 (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: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -2232.363536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.363536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.154546 (E_RNA) where: Base-Base interactions energy: -1337.671 where: short stacking energy: -627.294 Base-Backbone interact. energy: -2.224 local terms energy: -725.259369 where: bonds (distance) C4'-P energy: -132.677 bonds (distance) P-C4' energy: -152.223 flat angles C4'-P-C4' energy: -151.865 flat angles P-C4'-P energy: -106.520 tors. eta vs tors. theta energy: -181.974 Dist. restrs. and SS energy: -167.209 (S_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: 436 Temperature: 1.050000 Total energy: -2061.064448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.064448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.845745 (E_RNA) where: Base-Base interactions energy: -1180.092 where: short stacking energy: -575.916 Base-Backbone interact. energy: -2.557 local terms energy: -710.196531 where: bonds (distance) C4'-P energy: -133.604 bonds (distance) P-C4' energy: -130.621 flat angles C4'-P-C4' energy: -160.856 flat angles P-C4'-P energy: -106.568 tors. eta vs tors. theta energy: -178.548 Dist. restrs. and SS energy: -168.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1964.832986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.832986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.396977 (E_RNA) where: Base-Base interactions energy: -1180.747 where: short stacking energy: -524.723 Base-Backbone interact. energy: -4.356 local terms energy: -612.293212 where: bonds (distance) C4'-P energy: -117.892 bonds (distance) P-C4' energy: -136.495 flat angles C4'-P-C4' energy: -130.863 flat angles P-C4'-P energy: -83.543 tors. eta vs tors. theta energy: -143.500 Dist. restrs. and SS energy: -167.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1692.307196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.307196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.273660 (E_RNA) where: Base-Base interactions energy: -916.867 where: short stacking energy: -418.043 Base-Backbone interact. energy: -3.759 local terms energy: -585.648207 where: bonds (distance) C4'-P energy: -118.280 bonds (distance) P-C4' energy: -135.646 flat angles C4'-P-C4' energy: -130.752 flat angles P-C4'-P energy: -88.238 tors. eta vs tors. theta energy: -112.732 Dist. restrs. and SS energy: -186.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1550.708785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.708785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.761450 (E_RNA) where: Base-Base interactions energy: -817.927 where: short stacking energy: -356.930 Base-Backbone interact. energy: 1.222 local terms energy: -559.057116 where: bonds (distance) C4'-P energy: -127.844 bonds (distance) P-C4' energy: -126.120 flat angles C4'-P-C4' energy: -141.287 flat angles P-C4'-P energy: -89.009 tors. eta vs tors. theta energy: -74.797 Dist. restrs. and SS energy: -174.947 (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: 436 Temperature: 1.250000 Total energy: -1438.150114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.150114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.667252 (E_RNA) where: Base-Base interactions energy: -758.922 where: short stacking energy: -360.695 Base-Backbone interact. energy: -2.307 local terms energy: -479.437760 where: bonds (distance) C4'-P energy: -100.192 bonds (distance) P-C4' energy: -112.589 flat angles C4'-P-C4' energy: -126.072 flat angles P-C4'-P energy: -66.892 tors. eta vs tors. theta energy: -73.692 Dist. restrs. and SS energy: -197.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1249.836596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.836596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.886654 (E_RNA) where: Base-Base interactions energy: -619.414 where: short stacking energy: -285.281 Base-Backbone interact. energy: -1.085 local terms energy: -448.387955 where: bonds (distance) C4'-P energy: -105.506 bonds (distance) P-C4' energy: -133.406 flat angles C4'-P-C4' energy: -127.004 flat angles P-C4'-P energy: -63.771 tors. eta vs tors. theta energy: -18.701 Dist. restrs. and SS energy: -180.950 (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: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1271.960160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.960160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.428619 (E_RNA) where: Base-Base interactions energy: -633.885 where: short stacking energy: -295.616 Base-Backbone interact. energy: -1.777 local terms energy: -460.766874 where: bonds (distance) C4'-P energy: -121.004 bonds (distance) P-C4' energy: -126.627 flat angles C4'-P-C4' energy: -116.383 flat angles P-C4'-P energy: -60.921 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: -175.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -2542.029576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.029576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.749172 (E_RNA) where: Base-Base interactions energy: -1565.432 where: short stacking energy: -784.618 Base-Backbone interact. energy: -3.365 local terms energy: -805.951295 where: bonds (distance) C4'-P energy: -147.002 bonds (distance) P-C4' energy: -144.345 flat angles C4'-P-C4' energy: -168.508 flat angles P-C4'-P energy: -100.072 tors. eta vs tors. theta energy: -246.025 Dist. restrs. and SS energy: -167.280 (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: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -2410.169603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.169603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.689863 (E_RNA) where: Base-Base interactions energy: -1448.860 where: short stacking energy: -702.268 Base-Backbone interact. energy: -1.627 local terms energy: -788.202570 where: bonds (distance) C4'-P energy: -150.062 bonds (distance) P-C4' energy: -143.528 flat angles C4'-P-C4' energy: -164.071 flat angles P-C4'-P energy: -97.368 tors. eta vs tors. theta energy: -233.174 Dist. restrs. and SS energy: -171.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -2271.563394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.563394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.691028 (E_RNA) where: Base-Base interactions energy: -1369.288 where: short stacking energy: -636.648 Base-Backbone interact. energy: -2.032 local terms energy: -728.370783 where: bonds (distance) C4'-P energy: -134.217 bonds (distance) P-C4' energy: -140.931 flat angles C4'-P-C4' energy: -162.333 flat angles P-C4'-P energy: -107.331 tors. eta vs tors. theta energy: -183.560 Dist. restrs. and SS energy: -171.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -2067.473214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.473214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.016134 (E_RNA) where: Base-Base interactions energy: -1211.197 where: short stacking energy: -573.573 Base-Backbone interact. energy: 4.982 local terms energy: -688.800319 where: bonds (distance) C4'-P energy: -141.184 bonds (distance) P-C4' energy: -130.343 flat angles C4'-P-C4' energy: -155.632 flat angles P-C4'-P energy: -100.377 tors. eta vs tors. theta energy: -161.265 Dist. restrs. and SS energy: -172.457 (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: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1925.649162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.649162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.980003 (E_RNA) where: Base-Base interactions energy: -1102.225 where: short stacking energy: -511.703 Base-Backbone interact. energy: 0.960 local terms energy: -650.715871 where: bonds (distance) C4'-P energy: -125.328 bonds (distance) P-C4' energy: -144.958 flat angles C4'-P-C4' energy: -139.135 flat angles P-C4'-P energy: -97.754 tors. eta vs tors. theta energy: -143.540 Dist. restrs. and SS energy: -173.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1715.611989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.611989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.748726 (E_RNA) where: Base-Base interactions energy: -932.039 where: short stacking energy: -437.370 Base-Backbone interact. energy: -2.638 local terms energy: -591.071799 where: bonds (distance) C4'-P energy: -123.854 bonds (distance) P-C4' energy: -134.806 flat angles C4'-P-C4' energy: -138.087 flat angles P-C4'-P energy: -98.638 tors. eta vs tors. theta energy: -95.687 Dist. restrs. and SS energy: -189.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1528.466585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.466585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.501329 (E_RNA) where: Base-Base interactions energy: -842.303 where: short stacking energy: -394.468 Base-Backbone interact. energy: -4.874 local terms energy: -505.324357 where: bonds (distance) C4'-P energy: -114.469 bonds (distance) P-C4' energy: -131.503 flat angles C4'-P-C4' energy: -114.075 flat angles P-C4'-P energy: -65.821 tors. eta vs tors. theta energy: -79.457 Dist. restrs. and SS energy: -175.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1482.532661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.532661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.213891 (E_RNA) where: Base-Base interactions energy: -798.664 where: short stacking energy: -374.348 Base-Backbone interact. energy: 4.143 local terms energy: -504.693212 where: bonds (distance) C4'-P energy: -114.573 bonds (distance) P-C4' energy: -102.342 flat angles C4'-P-C4' energy: -121.802 flat angles P-C4'-P energy: -81.558 tors. eta vs tors. theta energy: -84.418 Dist. restrs. and SS energy: -183.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1280.530766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.530766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.633092 (E_RNA) where: Base-Base interactions energy: -639.116 where: short stacking energy: -290.448 Base-Backbone interact. energy: 0.198 local terms energy: -455.715854 where: bonds (distance) C4'-P energy: -111.262 bonds (distance) P-C4' energy: -117.443 flat angles C4'-P-C4' energy: -118.753 flat angles P-C4'-P energy: -80.472 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: -185.898 (S_DIST_RNA) chem. 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: -1205.236519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.236519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.695116 (E_RNA) where: Base-Base interactions energy: -587.764 where: short stacking energy: -266.689 Base-Backbone interact. energy: -1.441 local terms energy: -434.490232 where: bonds (distance) C4'-P energy: -111.909 bonds (distance) P-C4' energy: -127.854 flat angles C4'-P-C4' energy: -102.609 flat angles P-C4'-P energy: -70.157 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: -181.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -2520.189652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.189652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.669011 (E_RNA) where: Base-Base interactions energy: -1526.479 where: short stacking energy: -750.692 Base-Backbone interact. energy: -2.925 local terms energy: -821.264537 where: bonds (distance) C4'-P energy: -159.121 bonds (distance) P-C4' energy: -139.920 flat angles C4'-P-C4' energy: -165.046 flat angles P-C4'-P energy: -115.597 tors. eta vs tors. theta energy: -241.580 Dist. restrs. and SS energy: -169.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -2389.014635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.014635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.655702 (E_RNA) where: Base-Base interactions energy: -1442.527 where: short stacking energy: -689.953 Base-Backbone interact. energy: -1.605 local terms energy: -775.524480 where: bonds (distance) C4'-P energy: -142.009 bonds (distance) P-C4' energy: -154.693 flat angles C4'-P-C4' energy: -170.953 flat angles P-C4'-P energy: -106.194 tors. eta vs tors. theta energy: -201.675 Dist. restrs. and SS energy: -169.359 (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: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -2257.993055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.993055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.532054 (E_RNA) where: Base-Base interactions energy: -1370.807 where: short stacking energy: -628.497 Base-Backbone interact. energy: -0.968 local terms energy: -717.756249 where: bonds (distance) C4'-P energy: -139.530 bonds (distance) P-C4' energy: -131.354 flat angles C4'-P-C4' energy: -142.855 flat angles P-C4'-P energy: -114.442 tors. eta vs tors. theta energy: -189.576 Dist. restrs. and SS energy: -168.461 (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: 438 Temperature: 1.050000 Total energy: -2065.281947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.281947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.241206 (E_RNA) where: Base-Base interactions energy: -1227.979 where: short stacking energy: -597.611 Base-Backbone interact. energy: -1.994 local terms energy: -664.267537 where: bonds (distance) C4'-P energy: -119.764 bonds (distance) P-C4' energy: -128.416 flat angles C4'-P-C4' energy: -155.801 flat angles P-C4'-P energy: -94.937 tors. eta vs tors. theta energy: -165.350 Dist. restrs. and SS energy: -171.041 (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: 438 Temperature: 1.100000 Total energy: -1980.541092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.541092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.507145 (E_RNA) where: Base-Base interactions energy: -1195.458 where: short stacking energy: -551.876 Base-Backbone interact. energy: -1.077 local terms energy: -621.972368 where: bonds (distance) C4'-P energy: -111.984 bonds (distance) P-C4' energy: -136.481 flat angles C4'-P-C4' energy: -130.074 flat angles P-C4'-P energy: -90.065 tors. eta vs tors. theta energy: -153.369 Dist. restrs. and SS energy: -162.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1697.469838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.469838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.321113 (E_RNA) where: Base-Base interactions energy: -936.424 where: short stacking energy: -433.384 Base-Backbone interact. energy: 0.857 local terms energy: -582.754635 where: bonds (distance) C4'-P energy: -126.224 bonds (distance) P-C4' energy: -143.314 flat angles C4'-P-C4' energy: -140.795 flat angles P-C4'-P energy: -82.907 tors. eta vs tors. theta energy: -89.515 Dist. restrs. and SS energy: -179.149 (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: 438 Temperature: 1.200000 Total energy: -1569.756188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.756188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.136703 (E_RNA) where: Base-Base interactions energy: -834.889 where: short stacking energy: -400.480 Base-Backbone interact. energy: -1.203 local terms energy: -560.045004 where: bonds (distance) C4'-P energy: -129.360 bonds (distance) P-C4' energy: -136.793 flat angles C4'-P-C4' energy: -132.032 flat angles P-C4'-P energy: -73.678 tors. eta vs tors. theta energy: -88.182 Dist. restrs. and SS energy: -173.619 (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: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1415.280239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.280239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.058775 (E_RNA) where: Base-Base interactions energy: -770.502 where: short stacking energy: -361.168 Base-Backbone interact. energy: -4.766 local terms energy: -466.790485 where: bonds (distance) C4'-P energy: -107.906 bonds (distance) P-C4' energy: -119.317 flat angles C4'-P-C4' energy: -106.892 flat angles P-C4'-P energy: -61.151 tors. eta vs tors. theta energy: -71.524 Dist. restrs. and SS energy: -173.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1289.527720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.527720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.152438 (E_RNA) where: Base-Base interactions energy: -612.953 where: short stacking energy: -286.264 Base-Backbone interact. energy: 1.132 local terms energy: -481.331297 where: bonds (distance) C4'-P energy: -131.467 bonds (distance) P-C4' energy: -119.825 flat angles C4'-P-C4' energy: -122.437 flat angles P-C4'-P energy: -75.678 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: -196.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1168.783007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.783007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.329433 (E_RNA) where: Base-Base interactions energy: -595.356 where: short stacking energy: -246.747 Base-Backbone interact. energy: 2.414 local terms energy: -400.387438 where: bonds (distance) C4'-P energy: -96.271 bonds (distance) P-C4' energy: -112.618 flat angles C4'-P-C4' energy: -107.830 flat angles P-C4'-P energy: -57.015 tors. eta vs tors. theta energy: -26.654 Dist. restrs. and SS energy: -175.454 (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: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -2524.864880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.864880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.435337 (E_RNA) where: Base-Base interactions energy: -1530.286 where: short stacking energy: -756.908 Base-Backbone interact. energy: -0.057 local terms energy: -819.092137 where: bonds (distance) C4'-P energy: -147.987 bonds (distance) P-C4' energy: -148.995 flat angles C4'-P-C4' energy: -167.024 flat angles P-C4'-P energy: -114.963 tors. eta vs tors. theta energy: -240.123 Dist. restrs. and SS energy: -175.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -2365.557349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.557349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.715979 (E_RNA) where: Base-Base interactions energy: -1466.741 where: short stacking energy: -691.324 Base-Backbone interact. energy: 3.902 local terms energy: -734.876647 where: bonds (distance) C4'-P energy: -115.153 bonds (distance) P-C4' energy: -148.358 flat angles C4'-P-C4' energy: -159.725 flat angles P-C4'-P energy: -113.940 tors. eta vs tors. theta energy: -197.700 Dist. restrs. and SS energy: -167.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -2224.942324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.942324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.052331 (E_RNA) where: Base-Base interactions energy: -1336.730 where: short stacking energy: -648.222 Base-Backbone interact. energy: -2.689 local terms energy: -717.633059 where: bonds (distance) C4'-P energy: -136.758 bonds (distance) P-C4' energy: -133.011 flat angles C4'-P-C4' energy: -148.445 flat angles P-C4'-P energy: -105.337 tors. eta vs tors. theta energy: -194.084 Dist. restrs. and SS energy: -167.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -2141.266993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.266993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.720743 (E_RNA) where: Base-Base interactions energy: -1274.108 where: short stacking energy: -617.449 Base-Backbone interact. energy: -0.308 local terms energy: -700.304939 where: bonds (distance) C4'-P energy: -134.129 bonds (distance) P-C4' energy: -133.920 flat angles C4'-P-C4' energy: -152.253 flat angles P-C4'-P energy: -99.698 tors. eta vs tors. theta energy: -180.304 Dist. restrs. and SS energy: -166.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1940.115574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.115574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.778959 (E_RNA) where: Base-Base interactions energy: -1163.509 where: short stacking energy: -529.108 Base-Backbone interact. energy: -3.351 local terms energy: -608.919756 where: bonds (distance) C4'-P energy: -118.313 bonds (distance) P-C4' energy: -136.990 flat angles C4'-P-C4' energy: -132.425 flat angles P-C4'-P energy: -94.251 tors. eta vs tors. theta energy: -126.940 Dist. restrs. and SS energy: -164.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1641.884985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.884985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.523299 (E_RNA) where: Base-Base interactions energy: -888.903 where: short stacking energy: -421.372 Base-Backbone interact. energy: 0.666 local terms energy: -570.285832 where: bonds (distance) C4'-P energy: -121.769 bonds (distance) P-C4' energy: -134.127 flat angles C4'-P-C4' energy: -133.594 flat angles P-C4'-P energy: -85.311 tors. eta vs tors. theta energy: -95.485 Dist. restrs. and SS energy: -183.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1585.001936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.001936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.609464 (E_RNA) where: Base-Base interactions energy: -869.279 where: short stacking energy: -398.605 Base-Backbone interact. energy: 8.148 local terms energy: -541.478107 where: bonds (distance) C4'-P energy: -141.375 bonds (distance) P-C4' energy: -125.636 flat angles C4'-P-C4' energy: -121.785 flat angles P-C4'-P energy: -58.984 tors. eta vs tors. theta energy: -93.698 Dist. restrs. and SS energy: -182.392 (S_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: 439 Temperature: 1.250000 Total energy: -1464.262089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.262089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.256108 (E_RNA) where: Base-Base interactions energy: -790.824 where: short stacking energy: -353.817 Base-Backbone interact. energy: -1.589 local terms energy: -471.843476 where: bonds (distance) C4'-P energy: -114.667 bonds (distance) P-C4' energy: -106.626 flat angles C4'-P-C4' energy: -112.125 flat angles P-C4'-P energy: -67.619 tors. eta vs tors. theta energy: -70.806 Dist. restrs. and SS energy: -200.006 (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: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1264.532766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.532766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.951188 (E_RNA) where: Base-Base interactions energy: -609.797 where: short stacking energy: -280.584 Base-Backbone interact. energy: -3.519 local terms energy: -462.635432 where: bonds (distance) C4'-P energy: -109.608 bonds (distance) P-C4' energy: -126.334 flat angles C4'-P-C4' energy: -122.787 flat angles P-C4'-P energy: -71.443 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: -188.582 (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: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1172.646925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.646925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.571851 (E_RNA) where: Base-Base interactions energy: -584.798 where: short stacking energy: -247.009 Base-Backbone interact. energy: 0.352 local terms energy: -409.125435 where: bonds (distance) C4'-P energy: -130.374 bonds (distance) P-C4' energy: -121.706 flat angles C4'-P-C4' energy: -84.052 flat angles P-C4'-P energy: -58.782 tors. eta vs tors. theta energy: -14.212 Dist. restrs. and SS energy: -179.075 (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: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -2555.810893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.810893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.967238 (E_RNA) where: Base-Base interactions energy: -1571.066 where: short stacking energy: -755.781 Base-Backbone interact. energy: -3.008 local terms energy: -809.892949 where: bonds (distance) C4'-P energy: -148.195 bonds (distance) P-C4' energy: -140.971 flat angles C4'-P-C4' energy: -173.518 flat angles P-C4'-P energy: -109.504 tors. eta vs tors. theta energy: -237.704 Dist. restrs. and SS energy: -171.844 (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: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -2362.891103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.891103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.452139 (E_RNA) where: Base-Base interactions energy: -1427.210 where: short stacking energy: -698.200 Base-Backbone interact. energy: -3.682 local terms energy: -757.560778 where: bonds (distance) C4'-P energy: -125.926 bonds (distance) P-C4' energy: -140.648 flat angles C4'-P-C4' energy: -166.804 flat angles P-C4'-P energy: -112.250 tors. eta vs tors. theta energy: -211.933 Dist. restrs. and SS energy: -174.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -2256.227442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.227442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.707770 (E_RNA) where: Base-Base interactions energy: -1358.771 where: short stacking energy: -647.301 Base-Backbone interact. energy: 6.457 local terms energy: -731.394569 where: bonds (distance) C4'-P energy: -131.236 bonds (distance) P-C4' energy: -141.021 flat angles C4'-P-C4' energy: -160.649 flat angles P-C4'-P energy: -100.133 tors. eta vs tors. theta energy: -198.355 Dist. restrs. and SS energy: -172.520 (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: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -2140.809947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.809947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.125382 (E_RNA) where: Base-Base interactions energy: -1278.227 where: short stacking energy: -621.172 Base-Backbone interact. energy: -2.899 local terms energy: -688.999787 where: bonds (distance) C4'-P energy: -139.169 bonds (distance) P-C4' energy: -130.766 flat angles C4'-P-C4' energy: -141.316 flat angles P-C4'-P energy: -92.476 tors. eta vs tors. theta energy: -185.274 Dist. restrs. and SS energy: -170.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1993.591934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.591934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.463292 (E_RNA) where: Base-Base interactions energy: -1203.331 where: short stacking energy: -527.523 Base-Backbone interact. energy: 2.988 local terms energy: -628.120023 where: bonds (distance) C4'-P energy: -132.526 bonds (distance) P-C4' energy: -127.014 flat angles C4'-P-C4' energy: -154.348 flat angles P-C4'-P energy: -80.918 tors. eta vs tors. theta energy: -133.314 Dist. restrs. and SS energy: -165.129 (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: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1582.060470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.060470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.928265 (E_RNA) where: Base-Base interactions energy: -841.640 where: short stacking energy: -380.582 Base-Backbone interact. energy: -1.299 local terms energy: -546.989583 where: bonds (distance) C4'-P energy: -123.999 bonds (distance) P-C4' energy: -129.418 flat angles C4'-P-C4' energy: -117.676 flat angles P-C4'-P energy: -95.860 tors. eta vs tors. theta energy: -80.036 Dist. restrs. and SS energy: -192.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1517.330540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.330540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.364149 (E_RNA) where: Base-Base interactions energy: -792.389 where: short stacking energy: -364.593 Base-Backbone interact. energy: -2.132 local terms energy: -530.842868 where: bonds (distance) C4'-P energy: -121.094 bonds (distance) P-C4' energy: -127.345 flat angles C4'-P-C4' energy: -138.399 flat angles P-C4'-P energy: -87.847 tors. eta vs tors. theta energy: -56.158 Dist. restrs. and SS energy: -191.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1534.671090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.671090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.621497 (E_RNA) where: Base-Base interactions energy: -876.091 where: short stacking energy: -372.721 Base-Backbone interact. energy: 1.985 local terms energy: -481.515366 where: bonds (distance) C4'-P energy: -101.846 bonds (distance) P-C4' energy: -136.582 flat angles C4'-P-C4' energy: -105.491 flat angles P-C4'-P energy: -66.122 tors. eta vs tors. theta energy: -71.474 Dist. restrs. and SS energy: -179.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1222.292842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.292842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.854491 (E_RNA) where: Base-Base interactions energy: -604.436 where: short stacking energy: -277.611 Base-Backbone interact. energy: 8.272 local terms energy: -444.690504 where: bonds (distance) C4'-P energy: -110.722 bonds (distance) P-C4' energy: -128.180 flat angles C4'-P-C4' energy: -105.830 flat angles P-C4'-P energy: -69.477 tors. eta vs tors. theta energy: -30.482 Dist. restrs. and SS energy: -181.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1153.781885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.781885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.353085 (E_RNA) where: Base-Base interactions energy: -558.790 where: short stacking energy: -237.254 Base-Backbone interact. energy: -3.458 local terms energy: -416.104969 where: bonds (distance) C4'-P energy: -108.050 bonds (distance) P-C4' energy: -126.509 flat angles C4'-P-C4' energy: -105.622 flat angles P-C4'-P energy: -65.729 tors. eta vs tors. theta energy: -10.195 Dist. restrs. and SS energy: -175.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -2518.529388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.529388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.651336 (E_RNA) where: Base-Base interactions energy: -1506.597 where: short stacking energy: -741.083 Base-Backbone interact. energy: -4.102 local terms energy: -838.952009 where: bonds (distance) C4'-P energy: -159.469 bonds (distance) P-C4' energy: -150.541 flat angles C4'-P-C4' energy: -171.274 flat angles P-C4'-P energy: -115.000 tors. eta vs tors. theta energy: -242.668 Dist. restrs. and SS energy: -168.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -2433.324442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.324442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.369058 (E_RNA) where: Base-Base interactions energy: -1469.186 where: short stacking energy: -699.674 Base-Backbone interact. energy: -1.860 local terms energy: -789.322632 where: bonds (distance) C4'-P energy: -139.331 bonds (distance) P-C4' energy: -150.532 flat angles C4'-P-C4' energy: -167.302 flat angles P-C4'-P energy: -113.820 tors. eta vs tors. theta energy: -218.337 Dist. restrs. and SS energy: -172.955 (S_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: 441 Temperature: 1.000000 Total energy: -2231.657310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.657310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.323264 (E_RNA) where: Base-Base interactions energy: -1346.312 where: short stacking energy: -615.068 Base-Backbone interact. energy: -2.731 local terms energy: -712.279978 where: bonds (distance) C4'-P energy: -126.003 bonds (distance) P-C4' energy: -133.584 flat angles C4'-P-C4' energy: -158.967 flat angles P-C4'-P energy: -104.494 tors. eta vs tors. theta energy: -189.232 Dist. restrs. and SS energy: -170.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -2107.474774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.474774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.375033 (E_RNA) where: Base-Base interactions energy: -1250.862 where: short stacking energy: -578.420 Base-Backbone interact. energy: -0.639 local terms energy: -676.873363 where: bonds (distance) C4'-P energy: -115.403 bonds (distance) P-C4' energy: -150.083 flat angles C4'-P-C4' energy: -150.097 flat angles P-C4'-P energy: -93.872 tors. eta vs tors. theta energy: -167.418 Dist. restrs. and SS energy: -179.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1954.843636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.843636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.552506 (E_RNA) where: Base-Base interactions energy: -1174.400 where: short stacking energy: -517.325 Base-Backbone interact. energy: -4.651 local terms energy: -611.502081 where: bonds (distance) C4'-P energy: -126.105 bonds (distance) P-C4' energy: -94.539 flat angles C4'-P-C4' energy: -153.803 flat angles P-C4'-P energy: -105.870 tors. eta vs tors. theta energy: -131.185 Dist. restrs. and SS energy: -164.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1653.467555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.467555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.862104 (E_RNA) where: Base-Base interactions energy: -865.284 where: short stacking energy: -406.883 Base-Backbone interact. energy: -0.562 local terms energy: -592.016076 where: bonds (distance) C4'-P energy: -139.433 bonds (distance) P-C4' energy: -125.638 flat angles C4'-P-C4' energy: -138.367 flat angles P-C4'-P energy: -91.375 tors. eta vs tors. theta energy: -97.202 Dist. restrs. and SS energy: -195.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1517.963308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.963308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.914854 (E_RNA) where: Base-Base interactions energy: -797.899 where: short stacking energy: -343.116 Base-Backbone interact. energy: 0.047 local terms energy: -530.062606 where: bonds (distance) C4'-P energy: -115.488 bonds (distance) P-C4' energy: -139.973 flat angles C4'-P-C4' energy: -139.956 flat angles P-C4'-P energy: -74.634 tors. eta vs tors. theta energy: -60.011 Dist. restrs. and SS energy: -190.048 (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: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1489.553891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.553891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.555609 (E_RNA) where: Base-Base interactions energy: -839.934 where: short stacking energy: -382.500 Base-Backbone interact. energy: 6.469 local terms energy: -484.090603 where: bonds (distance) C4'-P energy: -109.241 bonds (distance) P-C4' energy: -110.319 flat angles C4'-P-C4' energy: -113.927 flat angles P-C4'-P energy: -62.296 tors. eta vs tors. theta energy: -88.308 Dist. restrs. and SS energy: -171.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1311.137654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.137654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.648823 (E_RNA) where: Base-Base interactions energy: -697.921 where: short stacking energy: -329.322 Base-Backbone interact. energy: 3.119 local terms energy: -458.846645 where: bonds (distance) C4'-P energy: -91.871 bonds (distance) P-C4' energy: -125.015 flat angles C4'-P-C4' energy: -115.754 flat angles P-C4'-P energy: -78.219 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: -157.489 (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: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1176.109396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.109396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.994011 (E_RNA) where: Base-Base interactions energy: -575.942 where: short stacking energy: -246.393 Base-Backbone interact. energy: -1.164 local terms energy: -425.888335 where: bonds (distance) C4'-P energy: -105.627 bonds (distance) P-C4' energy: -118.922 flat angles C4'-P-C4' energy: -104.875 flat angles P-C4'-P energy: -72.180 tors. eta vs tors. theta energy: -24.284 Dist. restrs. and SS energy: -173.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -2522.976990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.976990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.957266 (E_RNA) where: Base-Base interactions energy: -1552.512 where: short stacking energy: -758.812 Base-Backbone interact. energy: -3.678 local terms energy: -793.767610 where: bonds (distance) C4'-P energy: -135.774 bonds (distance) P-C4' energy: -138.555 flat angles C4'-P-C4' energy: -167.831 flat angles P-C4'-P energy: -106.740 tors. eta vs tors. theta energy: -244.868 Dist. restrs. and SS energy: -173.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -2418.639302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.639302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.314679 (E_RNA) where: Base-Base interactions energy: -1489.356 where: short stacking energy: -727.987 Base-Backbone interact. energy: -2.233 local terms energy: -759.724958 where: bonds (distance) C4'-P energy: -142.018 bonds (distance) P-C4' energy: -130.221 flat angles C4'-P-C4' energy: -156.340 flat angles P-C4'-P energy: -104.868 tors. eta vs tors. theta energy: -226.277 Dist. restrs. and SS energy: -167.325 (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: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -2273.869649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.869649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.945881 (E_RNA) where: Base-Base interactions energy: -1369.457 where: short stacking energy: -665.165 Base-Backbone interact. energy: -2.679 local terms energy: -731.810114 where: bonds (distance) C4'-P energy: -123.602 bonds (distance) P-C4' energy: -141.636 flat angles C4'-P-C4' energy: -164.476 flat angles P-C4'-P energy: -92.693 tors. eta vs tors. theta energy: -209.403 Dist. restrs. and SS energy: -169.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -2103.274219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.274219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.370893 (E_RNA) where: Base-Base interactions energy: -1263.700 where: short stacking energy: -591.321 Base-Backbone interact. energy: -4.317 local terms energy: -663.353915 where: bonds (distance) C4'-P energy: -121.299 bonds (distance) P-C4' energy: -120.213 flat angles C4'-P-C4' energy: -154.202 flat angles P-C4'-P energy: -101.397 tors. eta vs tors. theta energy: -166.243 Dist. restrs. and SS energy: -171.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1873.541636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.541636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.469005 (E_RNA) where: Base-Base interactions energy: -1103.631 where: short stacking energy: -478.510 Base-Backbone interact. energy: 0.588 local terms energy: -611.426063 where: bonds (distance) C4'-P energy: -118.048 bonds (distance) P-C4' energy: -126.448 flat angles C4'-P-C4' energy: -136.736 flat angles P-C4'-P energy: -95.472 tors. eta vs tors. theta energy: -134.722 Dist. restrs. and SS energy: -159.073 (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: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1599.729697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.729697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.637049 (E_RNA) where: Base-Base interactions energy: -877.631 where: short stacking energy: -434.521 Base-Backbone interact. energy: -2.298 local terms energy: -538.707935 where: bonds (distance) C4'-P energy: -121.749 bonds (distance) P-C4' energy: -113.955 flat angles C4'-P-C4' energy: -143.912 flat angles P-C4'-P energy: -71.749 tors. eta vs tors. theta energy: -87.342 Dist. restrs. and SS energy: -181.093 (S_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: 442 Temperature: 1.200000 Total energy: -1502.514314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.514314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.593048 (E_RNA) where: Base-Base interactions energy: -792.939 where: short stacking energy: -365.904 Base-Backbone interact. energy: 2.346 local terms energy: -530.000044 where: bonds (distance) C4'-P energy: -117.944 bonds (distance) P-C4' energy: -123.996 flat angles C4'-P-C4' energy: -134.722 flat angles P-C4'-P energy: -78.372 tors. eta vs tors. theta energy: -74.965 Dist. restrs. and SS energy: -181.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1438.206896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.206896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.373882 (E_RNA) where: Base-Base interactions energy: -764.586 where: short stacking energy: -346.802 Base-Backbone interact. energy: 0.482 local terms energy: -504.269888 where: bonds (distance) C4'-P energy: -136.815 bonds (distance) P-C4' energy: -136.481 flat angles C4'-P-C4' energy: -99.667 flat angles P-C4'-P energy: -79.731 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: -169.833 (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: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1293.627835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.627835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.150636 (E_RNA) where: Base-Base interactions energy: -683.831 where: short stacking energy: -330.353 Base-Backbone interact. energy: 1.101 local terms energy: -436.420660 where: bonds (distance) C4'-P energy: -114.956 bonds (distance) P-C4' energy: -113.390 flat angles C4'-P-C4' energy: -103.608 flat angles P-C4'-P energy: -67.517 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: -174.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1211.677312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.677312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.240974 (E_RNA) where: Base-Base interactions energy: -611.442 where: short stacking energy: -299.986 Base-Backbone interact. energy: 1.649 local terms energy: -421.447889 where: bonds (distance) C4'-P energy: -112.417 bonds (distance) P-C4' energy: -91.819 flat angles C4'-P-C4' energy: -113.765 flat angles P-C4'-P energy: -58.144 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: -180.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -2540.342040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.342040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.143014 (E_RNA) where: Base-Base interactions energy: -1548.055 where: short stacking energy: -747.316 Base-Backbone interact. energy: -3.811 local terms energy: -825.276791 where: bonds (distance) C4'-P energy: -147.342 bonds (distance) P-C4' energy: -165.404 flat angles C4'-P-C4' energy: -161.629 flat angles P-C4'-P energy: -112.186 tors. eta vs tors. theta energy: -238.716 Dist. restrs. and SS energy: -163.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -2442.504957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.504957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.707854 (E_RNA) where: Base-Base interactions energy: -1516.650 where: short stacking energy: -727.090 Base-Backbone interact. energy: 2.262 local terms energy: -756.320318 where: bonds (distance) C4'-P energy: -132.354 bonds (distance) P-C4' energy: -127.433 flat angles C4'-P-C4' energy: -163.451 flat angles P-C4'-P energy: -111.866 tors. eta vs tors. theta energy: -221.217 Dist. restrs. and SS energy: -171.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -2337.675709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.675709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.612548 (E_RNA) where: Base-Base interactions energy: -1408.236 where: short stacking energy: -677.262 Base-Backbone interact. energy: -3.695 local terms energy: -752.680846 where: bonds (distance) C4'-P energy: -138.234 bonds (distance) P-C4' energy: -148.236 flat angles C4'-P-C4' energy: -159.064 flat angles P-C4'-P energy: -108.054 tors. eta vs tors. theta energy: -199.092 Dist. restrs. and SS energy: -173.063 (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: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -2052.763998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.763998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.524791 (E_RNA) where: Base-Base interactions energy: -1213.856 where: short stacking energy: -578.133 Base-Backbone interact. energy: 1.961 local terms energy: -670.629463 where: bonds (distance) C4'-P energy: -137.005 bonds (distance) P-C4' energy: -130.636 flat angles C4'-P-C4' energy: -153.274 flat angles P-C4'-P energy: -84.003 tors. eta vs tors. theta energy: -165.711 Dist. restrs. and SS energy: -170.239 (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: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1924.880433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.880433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.213450 (E_RNA) where: Base-Base interactions energy: -1129.642 where: short stacking energy: -495.013 Base-Backbone interact. energy: -2.415 local terms energy: -630.156015 where: bonds (distance) C4'-P energy: -142.218 bonds (distance) P-C4' energy: -132.021 flat angles C4'-P-C4' energy: -147.945 flat angles P-C4'-P energy: -89.736 tors. eta vs tors. theta energy: -118.236 Dist. restrs. and SS energy: -162.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1634.747287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.747287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.506876 (E_RNA) where: Base-Base interactions energy: -898.427 where: short stacking energy: -426.631 Base-Backbone interact. energy: -0.739 local terms energy: -560.341518 where: bonds (distance) C4'-P energy: -135.729 bonds (distance) P-C4' energy: -121.584 flat angles C4'-P-C4' energy: -145.690 flat angles P-C4'-P energy: -87.702 tors. eta vs tors. theta energy: -69.636 Dist. restrs. and SS energy: -175.240 (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: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1563.431390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.431390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.844376 (E_RNA) where: Base-Base interactions energy: -828.489 where: short stacking energy: -399.192 Base-Backbone interact. energy: 5.346 local terms energy: -563.701013 where: bonds (distance) C4'-P energy: -135.959 bonds (distance) P-C4' energy: -140.079 flat angles C4'-P-C4' energy: -115.121 flat angles P-C4'-P energy: -88.096 tors. eta vs tors. theta energy: -84.446 Dist. restrs. and SS energy: -176.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1547.690573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.690573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.191306 (E_RNA) where: Base-Base interactions energy: -824.514 where: short stacking energy: -397.454 Base-Backbone interact. energy: -0.086 local terms energy: -530.591046 where: bonds (distance) C4'-P energy: -117.086 bonds (distance) P-C4' energy: -130.772 flat angles C4'-P-C4' energy: -121.592 flat angles P-C4'-P energy: -73.219 tors. eta vs tors. theta energy: -87.922 Dist. restrs. and SS energy: -192.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1313.207319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.207319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.553035 (E_RNA) where: Base-Base interactions energy: -676.994 where: short stacking energy: -291.588 Base-Backbone interact. energy: 2.680 local terms energy: -464.239150 where: bonds (distance) C4'-P energy: -112.416 bonds (distance) P-C4' energy: -130.892 flat angles C4'-P-C4' energy: -122.018 flat angles P-C4'-P energy: -54.960 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: -174.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1172.525968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.525968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.596682 (E_RNA) where: Base-Base interactions energy: -596.820 where: short stacking energy: -272.914 Base-Backbone interact. energy: -2.647 local terms energy: -407.129565 where: bonds (distance) C4'-P energy: -109.890 bonds (distance) P-C4' energy: -107.172 flat angles C4'-P-C4' energy: -102.149 flat angles P-C4'-P energy: -70.013 tors. eta vs tors. theta energy: -17.905 Dist. restrs. and SS energy: -165.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -2551.038829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.038829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.212504 (E_RNA) where: Base-Base interactions energy: -1554.257 where: short stacking energy: -769.682 Base-Backbone interact. energy: -3.649 local terms energy: -816.305639 where: bonds (distance) C4'-P energy: -140.094 bonds (distance) P-C4' energy: -154.997 flat angles C4'-P-C4' energy: -165.402 flat angles P-C4'-P energy: -107.631 tors. eta vs tors. theta energy: -248.182 Dist. restrs. and SS energy: -176.826 (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: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -2467.612551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.612551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.226786 (E_RNA) where: Base-Base interactions energy: -1528.551 where: short stacking energy: -727.821 Base-Backbone interact. energy: -2.414 local terms energy: -767.261518 where: bonds (distance) C4'-P energy: -134.255 bonds (distance) P-C4' energy: -141.200 flat angles C4'-P-C4' energy: -160.056 flat angles P-C4'-P energy: -107.479 tors. eta vs tors. theta energy: -224.271 Dist. restrs. and SS energy: -169.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -2271.661342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.661342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.263390 (E_RNA) where: Base-Base interactions energy: -1390.079 where: short stacking energy: -638.977 Base-Backbone interact. energy: 0.196 local terms energy: -717.380706 where: bonds (distance) C4'-P energy: -133.185 bonds (distance) P-C4' energy: -135.137 flat angles C4'-P-C4' energy: -156.903 flat angles P-C4'-P energy: -103.994 tors. eta vs tors. theta energy: -188.162 Dist. restrs. and SS energy: -164.398 (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: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -2059.505570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.505570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.732308 (E_RNA) where: Base-Base interactions energy: -1230.054 where: short stacking energy: -586.500 Base-Backbone interact. energy: -0.744 local terms energy: -659.934395 where: bonds (distance) C4'-P energy: -137.117 bonds (distance) P-C4' energy: -120.780 flat angles C4'-P-C4' energy: -153.382 flat angles P-C4'-P energy: -76.726 tors. eta vs tors. theta energy: -171.929 Dist. restrs. and SS energy: -168.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1903.187879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.187879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.121138 (E_RNA) where: Base-Base interactions energy: -1091.830 where: short stacking energy: -494.988 Base-Backbone interact. energy: -1.932 local terms energy: -642.359594 where: bonds (distance) C4'-P energy: -137.362 bonds (distance) P-C4' energy: -132.908 flat angles C4'-P-C4' energy: -149.836 flat angles P-C4'-P energy: -77.931 tors. eta vs tors. theta energy: -144.322 Dist. restrs. and SS energy: -167.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1646.082407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.082407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.632439 (E_RNA) where: Base-Base interactions energy: -915.226 where: short stacking energy: -432.293 Base-Backbone interact. energy: -3.495 local terms energy: -542.911669 where: bonds (distance) C4'-P energy: -115.393 bonds (distance) P-C4' energy: -120.179 flat angles C4'-P-C4' energy: -133.621 flat angles P-C4'-P energy: -80.398 tors. eta vs tors. theta energy: -93.321 Dist. restrs. and SS energy: -184.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1518.570826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.570826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.019053 (E_RNA) where: Base-Base interactions energy: -828.459 where: short stacking energy: -366.888 Base-Backbone interact. energy: -0.014 local terms energy: -518.546379 where: bonds (distance) C4'-P energy: -97.518 bonds (distance) P-C4' energy: -124.555 flat angles C4'-P-C4' energy: -127.700 flat angles P-C4'-P energy: -86.638 tors. eta vs tors. theta energy: -82.136 Dist. restrs. and SS energy: -171.552 (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: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1499.940317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.940317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.870921 (E_RNA) where: Base-Base interactions energy: -811.890 where: short stacking energy: -364.116 Base-Backbone interact. energy: -2.165 local terms energy: -496.816542 where: bonds (distance) C4'-P energy: -105.855 bonds (distance) P-C4' energy: -121.521 flat angles C4'-P-C4' energy: -125.860 flat angles P-C4'-P energy: -75.238 tors. eta vs tors. theta energy: -68.341 Dist. restrs. and SS energy: -189.069 (S_DIST_RNA) chem. 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: -1271.045718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.045718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.204959 (E_RNA) where: Base-Base interactions energy: -630.909 where: short stacking energy: -289.515 Base-Backbone interact. energy: 4.224 local terms energy: -457.520322 where: bonds (distance) C4'-P energy: -129.589 bonds (distance) P-C4' energy: -146.875 flat angles C4'-P-C4' energy: -95.316 flat angles P-C4'-P energy: -59.014 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: -186.841 (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: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1182.109831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.109831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.484544 (E_RNA) where: Base-Base interactions energy: -610.868 where: short stacking energy: -258.660 Base-Backbone interact. energy: -0.879 local terms energy: -400.737205 where: bonds (distance) C4'-P energy: -130.032 bonds (distance) P-C4' energy: -122.783 flat angles C4'-P-C4' energy: -81.130 flat angles P-C4'-P energy: -52.027 tors. eta vs tors. theta energy: -14.766 Dist. restrs. and SS energy: -169.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -2539.416122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.416122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.945812 (E_RNA) where: Base-Base interactions energy: -1566.408 where: short stacking energy: -766.382 Base-Backbone interact. energy: -1.720 local terms energy: -805.817707 where: bonds (distance) C4'-P energy: -130.320 bonds (distance) P-C4' energy: -144.199 flat angles C4'-P-C4' energy: -175.313 flat angles P-C4'-P energy: -119.440 tors. eta vs tors. theta energy: -236.546 Dist. restrs. and SS energy: -165.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -2453.184785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.184785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.545371 (E_RNA) where: Base-Base interactions energy: -1496.404 where: short stacking energy: -714.090 Base-Backbone interact. energy: -0.467 local terms energy: -791.675189 where: bonds (distance) C4'-P energy: -142.770 bonds (distance) P-C4' energy: -146.333 flat angles C4'-P-C4' energy: -169.477 flat angles P-C4'-P energy: -115.090 tors. eta vs tors. theta energy: -218.005 Dist. restrs. and SS energy: -164.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -2282.329623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.329623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.581014 (E_RNA) where: Base-Base interactions energy: -1399.386 where: short stacking energy: -671.851 Base-Backbone interact. energy: -3.803 local terms energy: -707.392263 where: bonds (distance) C4'-P energy: -126.637 bonds (distance) P-C4' energy: -127.528 flat angles C4'-P-C4' energy: -157.883 flat angles P-C4'-P energy: -97.239 tors. eta vs tors. theta energy: -198.106 Dist. restrs. and SS energy: -171.749 (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: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -2085.872513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.872513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.112755 (E_RNA) where: Base-Base interactions energy: -1221.947 where: short stacking energy: -598.861 Base-Backbone interact. energy: -2.275 local terms energy: -691.890243 where: bonds (distance) C4'-P energy: -138.032 bonds (distance) P-C4' energy: -144.438 flat angles C4'-P-C4' energy: -158.275 flat angles P-C4'-P energy: -74.813 tors. eta vs tors. theta energy: -176.332 Dist. restrs. and SS energy: -169.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1917.424863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.424863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.991549 (E_RNA) where: Base-Base interactions energy: -1098.651 where: short stacking energy: -520.309 Base-Backbone interact. energy: -1.404 local terms energy: -646.936268 where: bonds (distance) C4'-P energy: -120.804 bonds (distance) P-C4' energy: -139.247 flat angles C4'-P-C4' energy: -143.716 flat angles P-C4'-P energy: -101.031 tors. eta vs tors. theta energy: -142.138 Dist. restrs. and SS energy: -170.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1748.678255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.678255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.351323 (E_RNA) where: Base-Base interactions energy: -985.443 where: short stacking energy: -456.038 Base-Backbone interact. energy: 0.675 local terms energy: -587.582522 where: bonds (distance) C4'-P energy: -129.977 bonds (distance) P-C4' energy: -139.254 flat angles C4'-P-C4' energy: -128.509 flat angles P-C4'-P energy: -76.706 tors. eta vs tors. theta energy: -113.136 Dist. restrs. and SS energy: -176.327 (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: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1593.836766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.836766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.118206 (E_RNA) where: Base-Base interactions energy: -865.237 where: short stacking energy: -395.290 Base-Backbone interact. energy: -1.333 local terms energy: -548.547679 where: bonds (distance) C4'-P energy: -120.486 bonds (distance) P-C4' energy: -126.177 flat angles C4'-P-C4' energy: -127.930 flat angles P-C4'-P energy: -91.997 tors. eta vs tors. theta energy: -81.957 Dist. restrs. and SS energy: -178.719 (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: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1473.886000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.886000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.822768 (E_RNA) where: Base-Base interactions energy: -784.080 where: short stacking energy: -356.520 Base-Backbone interact. energy: -2.389 local terms energy: -511.353397 where: bonds (distance) C4'-P energy: -130.237 bonds (distance) P-C4' energy: -113.311 flat angles C4'-P-C4' energy: -127.055 flat angles P-C4'-P energy: -71.737 tors. eta vs tors. theta energy: -69.013 Dist. restrs. and SS energy: -176.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1278.187502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.187502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.662371 (E_RNA) where: Base-Base interactions energy: -678.894 where: short stacking energy: -325.676 Base-Backbone interact. energy: -2.626 local terms energy: -425.142918 where: bonds (distance) C4'-P energy: -93.724 bonds (distance) P-C4' energy: -118.328 flat angles C4'-P-C4' energy: -112.962 flat angles P-C4'-P energy: -57.721 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: -171.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1211.673992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.673992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.053652 (E_RNA) where: Base-Base interactions energy: -617.315 where: short stacking energy: -291.214 Base-Backbone interact. energy: -3.201 local terms energy: -410.538277 where: bonds (distance) C4'-P energy: -103.548 bonds (distance) P-C4' energy: -118.591 flat angles C4'-P-C4' energy: -110.282 flat angles P-C4'-P energy: -54.118 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: -180.620 (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: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -2532.718334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.718334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.959171 (E_RNA) where: Base-Base interactions energy: -1548.599 where: short stacking energy: -760.275 Base-Backbone interact. energy: -2.215 local terms energy: -804.144683 where: bonds (distance) C4'-P energy: -133.337 bonds (distance) P-C4' energy: -154.580 flat angles C4'-P-C4' energy: -157.927 flat angles P-C4'-P energy: -119.650 tors. eta vs tors. theta energy: -238.651 Dist. restrs. and SS energy: -177.759 (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: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -2425.313906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.313906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.243521 (E_RNA) where: Base-Base interactions energy: -1468.102 where: short stacking energy: -692.567 Base-Backbone interact. energy: -1.163 local terms energy: -780.978868 where: bonds (distance) C4'-P energy: -134.988 bonds (distance) P-C4' energy: -145.939 flat angles C4'-P-C4' energy: -167.032 flat angles P-C4'-P energy: -119.776 tors. eta vs tors. theta energy: -213.245 Dist. restrs. and SS energy: -175.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -2287.962130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.962130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.944781 (E_RNA) where: Base-Base interactions energy: -1385.120 where: short stacking energy: -636.101 Base-Backbone interact. energy: -3.580 local terms energy: -733.245498 where: bonds (distance) C4'-P energy: -121.283 bonds (distance) P-C4' energy: -143.829 flat angles C4'-P-C4' energy: -156.306 flat angles P-C4'-P energy: -110.219 tors. eta vs tors. theta energy: -201.609 Dist. restrs. and SS energy: -166.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -2016.016823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.016823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.950690 (E_RNA) where: Base-Base interactions energy: -1192.698 where: short stacking energy: -553.359 Base-Backbone interact. energy: 1.981 local terms energy: -656.233434 where: bonds (distance) C4'-P energy: -135.462 bonds (distance) P-C4' energy: -132.008 flat angles C4'-P-C4' energy: -131.076 flat angles P-C4'-P energy: -106.870 tors. eta vs tors. theta energy: -150.817 Dist. restrs. and SS energy: -169.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1942.309347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.309347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.449895 (E_RNA) where: Base-Base interactions energy: -1139.971 where: short stacking energy: -507.495 Base-Backbone interact. energy: -2.339 local terms energy: -637.140110 where: bonds (distance) C4'-P energy: -129.562 bonds (distance) P-C4' energy: -134.606 flat angles C4'-P-C4' energy: -145.120 flat angles P-C4'-P energy: -87.788 tors. eta vs tors. theta energy: -140.064 Dist. restrs. and SS energy: -162.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1685.633848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.633848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.858905 (E_RNA) where: Base-Base interactions energy: -951.024 where: short stacking energy: -432.591 Base-Backbone interact. energy: -0.734 local terms energy: -546.100764 where: bonds (distance) C4'-P energy: -104.731 bonds (distance) P-C4' energy: -144.400 flat angles C4'-P-C4' energy: -123.410 flat angles P-C4'-P energy: -75.808 tors. eta vs tors. theta energy: -97.752 Dist. restrs. and SS energy: -187.775 (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: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1556.150488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.150488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.626730 (E_RNA) where: Base-Base interactions energy: -837.097 where: short stacking energy: -388.403 Base-Backbone interact. energy: 0.746 local terms energy: -550.276374 where: bonds (distance) C4'-P energy: -109.761 bonds (distance) P-C4' energy: -145.206 flat angles C4'-P-C4' energy: -136.960 flat angles P-C4'-P energy: -73.002 tors. eta vs tors. theta energy: -85.347 Dist. restrs. and SS energy: -169.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1450.342929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.342929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.374573 (E_RNA) where: Base-Base interactions energy: -762.339 where: short stacking energy: -363.259 Base-Backbone interact. energy: -0.716 local terms energy: -515.319798 where: bonds (distance) C4'-P energy: -133.873 bonds (distance) P-C4' energy: -128.588 flat angles C4'-P-C4' energy: -119.986 flat angles P-C4'-P energy: -62.178 tors. eta vs tors. theta energy: -70.695 Dist. restrs. and SS energy: -171.968 (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: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1305.620576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.620576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.991743 (E_RNA) where: Base-Base interactions energy: -673.653 where: short stacking energy: -314.377 Base-Backbone interact. energy: -0.111 local terms energy: -451.227489 where: bonds (distance) C4'-P energy: -107.732 bonds (distance) P-C4' energy: -114.364 flat angles C4'-P-C4' energy: -114.313 flat angles P-C4'-P energy: -59.812 tors. eta vs tors. theta energy: -55.005 Dist. restrs. and SS energy: -180.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1229.313629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.313629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.622465 (E_RNA) where: Base-Base interactions energy: -607.029 where: short stacking energy: -272.768 Base-Backbone interact. energy: 2.894 local terms energy: -456.487616 where: bonds (distance) C4'-P energy: -111.414 bonds (distance) P-C4' energy: -116.101 flat angles C4'-P-C4' energy: -114.861 flat angles P-C4'-P energy: -77.131 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: -168.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -2508.958252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.958252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.774511 (E_RNA) where: Base-Base interactions energy: -1520.892 where: short stacking energy: -734.489 Base-Backbone interact. energy: -5.563 local terms energy: -809.320003 where: bonds (distance) C4'-P energy: -142.110 bonds (distance) P-C4' energy: -158.782 flat angles C4'-P-C4' energy: -169.770 flat angles P-C4'-P energy: -115.951 tors. eta vs tors. theta energy: -222.707 Dist. restrs. and SS energy: -173.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -2432.016940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.016940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.159642 (E_RNA) where: Base-Base interactions energy: -1516.880 where: short stacking energy: -720.706 Base-Backbone interact. energy: 2.420 local terms energy: -745.700238 where: bonds (distance) C4'-P energy: -137.452 bonds (distance) P-C4' energy: -135.343 flat angles C4'-P-C4' energy: -161.811 flat angles P-C4'-P energy: -94.045 tors. eta vs tors. theta energy: -217.048 Dist. restrs. and SS energy: -171.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -2276.247738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.247738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.827903 (E_RNA) where: Base-Base interactions energy: -1393.765 where: short stacking energy: -642.919 Base-Backbone interact. energy: 0.083 local terms energy: -711.145559 where: bonds (distance) C4'-P energy: -127.073 bonds (distance) P-C4' energy: -137.316 flat angles C4'-P-C4' energy: -160.282 flat angles P-C4'-P energy: -95.224 tors. eta vs tors. theta energy: -191.251 Dist. restrs. and SS energy: -171.420 (S_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: 447 Temperature: 1.050000 Total energy: -2070.481225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.481225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.088832 (E_RNA) where: Base-Base interactions energy: -1195.656 where: short stacking energy: -569.683 Base-Backbone interact. energy: 0.838 local terms energy: -703.270757 where: bonds (distance) C4'-P energy: -134.056 bonds (distance) P-C4' energy: -145.636 flat angles C4'-P-C4' energy: -151.898 flat angles P-C4'-P energy: -101.120 tors. eta vs tors. theta energy: -170.560 Dist. restrs. and SS energy: -172.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1890.271449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.271449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.734906 (E_RNA) where: Base-Base interactions energy: -1118.506 where: short stacking energy: -501.534 Base-Backbone interact. energy: 1.515 local terms energy: -607.743847 where: bonds (distance) C4'-P energy: -113.336 bonds (distance) P-C4' energy: -125.552 flat angles C4'-P-C4' energy: -132.003 flat angles P-C4'-P energy: -98.216 tors. eta vs tors. theta energy: -138.637 Dist. restrs. and SS energy: -165.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1679.884581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.884581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.136213 (E_RNA) where: Base-Base interactions energy: -909.866 where: short stacking energy: -415.155 Base-Backbone interact. energy: 1.583 local terms energy: -581.852553 where: bonds (distance) C4'-P energy: -117.684 bonds (distance) P-C4' energy: -143.242 flat angles C4'-P-C4' energy: -123.547 flat angles P-C4'-P energy: -91.144 tors. eta vs tors. theta energy: -106.236 Dist. restrs. and SS energy: -189.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1558.719804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.719804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.310522 (E_RNA) where: Base-Base interactions energy: -851.889 where: short stacking energy: -400.937 Base-Backbone interact. energy: 6.407 local terms energy: -528.828125 where: bonds (distance) C4'-P energy: -102.757 bonds (distance) P-C4' energy: -126.342 flat angles C4'-P-C4' energy: -127.370 flat angles P-C4'-P energy: -89.144 tors. eta vs tors. theta energy: -83.215 Dist. restrs. and SS energy: -184.409 (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: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1449.658087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.658087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.426855 (E_RNA) where: Base-Base interactions energy: -787.662 where: short stacking energy: -356.943 Base-Backbone interact. energy: -2.144 local terms energy: -469.620437 where: bonds (distance) C4'-P energy: -114.062 bonds (distance) P-C4' energy: -107.072 flat angles C4'-P-C4' energy: -135.045 flat angles P-C4'-P energy: -60.292 tors. eta vs tors. theta energy: -53.149 Dist. restrs. and SS energy: -190.231 (S_DIST_RNA) chem. 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: -1270.582962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.582962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.505529 (E_RNA) where: Base-Base interactions energy: -658.897 where: short stacking energy: -292.274 Base-Backbone interact. energy: 11.105 local terms energy: -448.713982 where: bonds (distance) C4'-P energy: -117.595 bonds (distance) P-C4' energy: -116.344 flat angles C4'-P-C4' energy: -111.744 flat angles P-C4'-P energy: -67.374 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: -174.077 (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: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1186.653868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.653868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.263112 (E_RNA) where: Base-Base interactions energy: -568.590 where: short stacking energy: -267.202 Base-Backbone interact. energy: 1.113 local terms energy: -442.786015 where: bonds (distance) C4'-P energy: -121.681 bonds (distance) P-C4' energy: -110.256 flat angles C4'-P-C4' energy: -109.848 flat angles P-C4'-P energy: -69.609 tors. eta vs tors. theta energy: -31.392 Dist. restrs. and SS energy: -176.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -2505.661766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.661766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.353917 (E_RNA) where: Base-Base interactions energy: -1507.295 where: short stacking energy: -725.693 Base-Backbone interact. energy: -1.762 local terms energy: -821.296515 where: bonds (distance) C4'-P energy: -154.788 bonds (distance) P-C4' energy: -148.008 flat angles C4'-P-C4' energy: -164.259 flat angles P-C4'-P energy: -124.043 tors. eta vs tors. theta energy: -230.199 Dist. restrs. and SS energy: -175.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -2402.854880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.854880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.110084 (E_RNA) where: Base-Base interactions energy: -1453.750 where: short stacking energy: -686.418 Base-Backbone interact. energy: 0.663 local terms energy: -773.022944 where: bonds (distance) C4'-P energy: -147.812 bonds (distance) P-C4' energy: -136.736 flat angles C4'-P-C4' energy: -159.106 flat angles P-C4'-P energy: -114.236 tors. eta vs tors. theta energy: -215.133 Dist. restrs. and SS energy: -176.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -2281.924587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.924587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.624859 (E_RNA) where: Base-Base interactions energy: -1385.492 where: short stacking energy: -635.118 Base-Backbone interact. energy: 0.108 local terms energy: -722.241660 where: bonds (distance) C4'-P energy: -125.835 bonds (distance) P-C4' energy: -135.635 flat angles C4'-P-C4' energy: -147.302 flat angles P-C4'-P energy: -109.290 tors. eta vs tors. theta energy: -204.180 Dist. restrs. and SS energy: -174.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -2042.808342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.808342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.866976 (E_RNA) where: Base-Base interactions energy: -1182.505 where: short stacking energy: -559.709 Base-Backbone interact. energy: -0.037 local terms energy: -691.324863 where: bonds (distance) C4'-P energy: -139.908 bonds (distance) P-C4' energy: -140.238 flat angles C4'-P-C4' energy: -150.422 flat angles P-C4'-P energy: -96.211 tors. eta vs tors. theta energy: -164.546 Dist. restrs. and SS energy: -168.941 (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: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1973.254098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.254098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.523765 (E_RNA) where: Base-Base interactions energy: -1154.925 where: short stacking energy: -520.744 Base-Backbone interact. energy: -1.702 local terms energy: -643.896591 where: bonds (distance) C4'-P energy: -148.908 bonds (distance) P-C4' energy: -134.188 flat angles C4'-P-C4' energy: -127.823 flat angles P-C4'-P energy: -98.047 tors. eta vs tors. theta energy: -134.931 Dist. restrs. and SS energy: -172.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1696.227492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.227492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.468885 (E_RNA) where: Base-Base interactions energy: -928.871 where: short stacking energy: -420.635 Base-Backbone interact. energy: 0.099 local terms energy: -585.696907 where: bonds (distance) C4'-P energy: -123.565 bonds (distance) P-C4' energy: -134.000 flat angles C4'-P-C4' energy: -140.160 flat angles P-C4'-P energy: -89.213 tors. eta vs tors. theta energy: -98.760 Dist. restrs. and SS energy: -181.759 (S_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: 448 Temperature: 1.200000 Total energy: -1543.945124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.945124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.759812 (E_RNA) where: Base-Base interactions energy: -843.975 where: short stacking energy: -398.863 Base-Backbone interact. energy: -1.304 local terms energy: -529.481040 where: bonds (distance) C4'-P energy: -101.161 bonds (distance) P-C4' energy: -142.702 flat angles C4'-P-C4' energy: -126.675 flat angles P-C4'-P energy: -83.040 tors. eta vs tors. theta energy: -75.903 Dist. restrs. and SS energy: -169.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1376.841947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.841947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.589976 (E_RNA) where: Base-Base interactions energy: -727.284 where: short stacking energy: -342.603 Base-Backbone interact. energy: 1.596 local terms energy: -472.902099 where: bonds (distance) C4'-P energy: -99.090 bonds (distance) P-C4' energy: -121.932 flat angles C4'-P-C4' energy: -131.687 flat angles P-C4'-P energy: -64.415 tors. eta vs tors. theta energy: -55.778 Dist. restrs. and SS energy: -178.252 (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: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1291.617868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.617868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.152557 (E_RNA) where: Base-Base interactions energy: -641.795 where: short stacking energy: -301.194 Base-Backbone interact. energy: 1.968 local terms energy: -465.325992 where: bonds (distance) C4'-P energy: -111.524 bonds (distance) P-C4' energy: -107.206 flat angles C4'-P-C4' energy: -115.291 flat angles P-C4'-P energy: -81.770 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: -186.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1186.363120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.363120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.722270 (E_RNA) where: Base-Base interactions energy: -599.532 where: short stacking energy: -279.208 Base-Backbone interact. energy: 1.355 local terms energy: -412.544996 where: bonds (distance) C4'-P energy: -109.598 bonds (distance) P-C4' energy: -112.779 flat angles C4'-P-C4' energy: -105.244 flat angles P-C4'-P energy: -62.810 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: -175.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -2494.165487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.165487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.834624 (E_RNA) where: Base-Base interactions energy: -1492.554 where: short stacking energy: -724.015 Base-Backbone interact. energy: -2.849 local terms energy: -826.431298 where: bonds (distance) C4'-P energy: -142.827 bonds (distance) P-C4' energy: -152.110 flat angles C4'-P-C4' energy: -173.192 flat angles P-C4'-P energy: -115.220 tors. eta vs tors. theta energy: -243.082 Dist. restrs. and SS energy: -172.331 (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: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -2380.914146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.914146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.258924 (E_RNA) where: Base-Base interactions energy: -1454.544 where: short stacking energy: -666.225 Base-Backbone interact. energy: 0.433 local terms energy: -746.148213 where: bonds (distance) C4'-P energy: -123.050 bonds (distance) P-C4' energy: -149.092 flat angles C4'-P-C4' energy: -162.154 flat angles P-C4'-P energy: -114.305 tors. eta vs tors. theta energy: -197.548 Dist. restrs. and SS energy: -180.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -2257.407628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.407628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.839267 (E_RNA) where: Base-Base interactions energy: -1352.449 where: short stacking energy: -628.953 Base-Backbone interact. energy: 1.810 local terms energy: -735.200192 where: bonds (distance) C4'-P energy: -146.477 bonds (distance) P-C4' energy: -129.960 flat angles C4'-P-C4' energy: -163.111 flat angles P-C4'-P energy: -101.949 tors. eta vs tors. theta energy: -193.702 Dist. restrs. and SS energy: -171.568 (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: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -2069.331860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.331860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.613182 (E_RNA) where: Base-Base interactions energy: -1222.789 where: short stacking energy: -592.940 Base-Backbone interact. energy: -2.957 local terms energy: -673.867481 where: bonds (distance) C4'-P energy: -125.617 bonds (distance) P-C4' energy: -130.440 flat angles C4'-P-C4' energy: -148.648 flat angles P-C4'-P energy: -103.559 tors. eta vs tors. theta energy: -165.603 Dist. restrs. and SS energy: -169.719 (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: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1970.753757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.753757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.727939 (E_RNA) where: Base-Base interactions energy: -1163.088 where: short stacking energy: -534.274 Base-Backbone interact. energy: 1.280 local terms energy: -643.919499 where: bonds (distance) C4'-P energy: -113.068 bonds (distance) P-C4' energy: -131.365 flat angles C4'-P-C4' energy: -132.813 flat angles P-C4'-P energy: -99.142 tors. eta vs tors. theta energy: -167.531 Dist. restrs. and SS energy: -165.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1686.938012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.938012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.123309 (E_RNA) where: Base-Base interactions energy: -940.731 where: short stacking energy: -409.945 Base-Backbone interact. energy: -0.172 local terms energy: -554.220407 where: bonds (distance) C4'-P energy: -113.725 bonds (distance) P-C4' energy: -119.533 flat angles C4'-P-C4' energy: -133.020 flat angles P-C4'-P energy: -88.312 tors. eta vs tors. theta energy: -99.630 Dist. restrs. and SS energy: -191.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1543.510044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.510044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.670304 (E_RNA) where: Base-Base interactions energy: -827.331 where: short stacking energy: -395.721 Base-Backbone interact. energy: 1.363 local terms energy: -549.702839 where: bonds (distance) C4'-P energy: -121.473 bonds (distance) P-C4' energy: -131.561 flat angles C4'-P-C4' energy: -131.074 flat angles P-C4'-P energy: -83.501 tors. eta vs tors. theta energy: -82.095 Dist. restrs. and SS energy: -167.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1350.072274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.072274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.825858 (E_RNA) where: Base-Base interactions energy: -707.386 where: short stacking energy: -321.370 Base-Backbone interact. energy: -0.231 local terms energy: -461.208839 where: bonds (distance) C4'-P energy: -116.400 bonds (distance) P-C4' energy: -121.250 flat angles C4'-P-C4' energy: -117.379 flat angles P-C4'-P energy: -73.201 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: -181.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1258.597194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.597194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.185600 (E_RNA) where: Base-Base interactions energy: -658.529 where: short stacking energy: -297.761 Base-Backbone interact. energy: 4.415 local terms energy: -434.072281 where: bonds (distance) C4'-P energy: -107.572 bonds (distance) P-C4' energy: -113.337 flat angles C4'-P-C4' energy: -108.553 flat angles P-C4'-P energy: -72.838 tors. eta vs tors. theta energy: -31.772 Dist. restrs. and SS energy: -170.412 (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: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1148.578896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.578896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.814766 (E_RNA) where: Base-Base interactions energy: -554.589 where: short stacking energy: -237.112 Base-Backbone interact. energy: 6.405 local terms energy: -424.630913 where: bonds (distance) C4'-P energy: -129.692 bonds (distance) P-C4' energy: -107.047 flat angles C4'-P-C4' energy: -110.208 flat angles P-C4'-P energy: -77.794 tors. eta vs tors. theta energy: 0.109 Dist. restrs. and SS energy: -175.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -2496.812992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.812992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.883620 (E_RNA) where: Base-Base interactions energy: -1502.552 where: short stacking energy: -733.924 Base-Backbone interact. energy: -4.798 local terms energy: -821.534071 where: bonds (distance) C4'-P energy: -148.826 bonds (distance) P-C4' energy: -146.114 flat angles C4'-P-C4' energy: -164.316 flat angles P-C4'-P energy: -124.549 tors. eta vs tors. theta energy: -237.730 Dist. restrs. and SS energy: -167.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -2392.656823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.656823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.462335 (E_RNA) where: Base-Base interactions energy: -1443.080 where: short stacking energy: -696.981 Base-Backbone interact. energy: 0.745 local terms energy: -776.127228 where: bonds (distance) C4'-P energy: -135.122 bonds (distance) P-C4' energy: -148.095 flat angles C4'-P-C4' energy: -157.538 flat angles P-C4'-P energy: -112.623 tors. eta vs tors. theta energy: -222.749 Dist. restrs. and SS energy: -174.194 (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: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -2253.134008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.134008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.043788 (E_RNA) where: Base-Base interactions energy: -1376.451 where: short stacking energy: -640.950 Base-Backbone interact. energy: 0.954 local terms energy: -714.546904 where: bonds (distance) C4'-P energy: -127.619 bonds (distance) P-C4' energy: -145.974 flat angles C4'-P-C4' energy: -147.826 flat angles P-C4'-P energy: -95.762 tors. eta vs tors. theta energy: -197.367 Dist. restrs. and SS energy: -163.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -2047.536212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.536212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.531940 (E_RNA) where: Base-Base interactions energy: -1222.577 where: short stacking energy: -575.856 Base-Backbone interact. energy: 2.234 local terms energy: -655.189284 where: bonds (distance) C4'-P energy: -136.636 bonds (distance) P-C4' energy: -126.609 flat angles C4'-P-C4' energy: -137.779 flat angles P-C4'-P energy: -101.351 tors. eta vs tors. theta energy: -152.814 Dist. restrs. and SS energy: -172.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1971.392933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.392933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.457455 (E_RNA) where: Base-Base interactions energy: -1158.557 where: short stacking energy: -513.995 Base-Backbone interact. energy: 0.472 local terms energy: -642.373103 where: bonds (distance) C4'-P energy: -120.898 bonds (distance) P-C4' energy: -137.789 flat angles C4'-P-C4' energy: -131.604 flat angles P-C4'-P energy: -102.355 tors. eta vs tors. theta energy: -149.727 Dist. restrs. and SS energy: -170.935 (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: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1667.534020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.534020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.027190 (E_RNA) where: Base-Base interactions energy: -896.342 where: short stacking energy: -424.450 Base-Backbone interact. energy: -0.804 local terms energy: -585.881876 where: bonds (distance) C4'-P energy: -126.408 bonds (distance) P-C4' energy: -133.515 flat angles C4'-P-C4' energy: -138.102 flat angles P-C4'-P energy: -80.878 tors. eta vs tors. theta energy: -106.980 Dist. restrs. and SS energy: -184.507 (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: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1534.077830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.077830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.003030 (E_RNA) where: Base-Base interactions energy: -837.463 where: short stacking energy: -399.657 Base-Backbone interact. energy: -0.640 local terms energy: -520.899984 where: bonds (distance) C4'-P energy: -110.809 bonds (distance) P-C4' energy: -120.720 flat angles C4'-P-C4' energy: -122.705 flat angles P-C4'-P energy: -74.196 tors. eta vs tors. theta energy: -92.472 Dist. restrs. and SS energy: -175.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1409.374417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.374417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.540982 (E_RNA) where: Base-Base interactions energy: -735.465 where: short stacking energy: -318.438 Base-Backbone interact. energy: -0.764 local terms energy: -487.312034 where: bonds (distance) C4'-P energy: -127.407 bonds (distance) P-C4' energy: -136.577 flat angles C4'-P-C4' energy: -121.872 flat angles P-C4'-P energy: -63.775 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: -185.833 (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: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1246.031281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.031281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.559791 (E_RNA) where: Base-Base interactions energy: -598.127 where: short stacking energy: -287.318 Base-Backbone interact. energy: 2.684 local terms energy: -460.116288 where: bonds (distance) C4'-P energy: -116.668 bonds (distance) P-C4' energy: -129.528 flat angles C4'-P-C4' energy: -117.363 flat angles P-C4'-P energy: -80.895 tors. eta vs tors. theta energy: -15.662 Dist. restrs. and SS energy: -190.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1240.413435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.413435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.108753 (E_RNA) where: Base-Base interactions energy: -626.755 where: short stacking energy: -292.658 Base-Backbone interact. energy: -0.164 local terms energy: -433.190393 where: bonds (distance) C4'-P energy: -109.559 bonds (distance) P-C4' energy: -109.643 flat angles C4'-P-C4' energy: -100.742 flat angles P-C4'-P energy: -61.389 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: -180.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -2494.428428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.428428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.233829 (E_RNA) where: Base-Base interactions energy: -1511.970 where: short stacking energy: -743.251 Base-Backbone interact. energy: -0.517 local terms energy: -807.746084 where: bonds (distance) C4'-P energy: -154.688 bonds (distance) P-C4' energy: -138.999 flat angles C4'-P-C4' energy: -177.136 flat angles P-C4'-P energy: -114.099 tors. eta vs tors. theta energy: -222.823 Dist. restrs. and SS energy: -174.195 (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: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -2429.415518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.415518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.757497 (E_RNA) where: Base-Base interactions energy: -1488.542 where: short stacking energy: -707.136 Base-Backbone interact. energy: -3.151 local terms energy: -763.064590 where: bonds (distance) C4'-P energy: -146.361 bonds (distance) P-C4' energy: -120.686 flat angles C4'-P-C4' energy: -157.268 flat angles P-C4'-P energy: -111.037 tors. eta vs tors. theta energy: -227.713 Dist. restrs. and SS energy: -174.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -2279.899223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.899223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.847898 (E_RNA) where: Base-Base interactions energy: -1369.411 where: short stacking energy: -650.430 Base-Backbone interact. energy: 0.779 local terms energy: -742.215521 where: bonds (distance) C4'-P energy: -135.440 bonds (distance) P-C4' energy: -132.639 flat angles C4'-P-C4' energy: -183.601 flat angles P-C4'-P energy: -101.835 tors. eta vs tors. theta energy: -188.701 Dist. restrs. and SS energy: -169.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -2055.887434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.887434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.028093 (E_RNA) where: Base-Base interactions energy: -1187.606 where: short stacking energy: -570.866 Base-Backbone interact. energy: -1.861 local terms energy: -689.560718 where: bonds (distance) C4'-P energy: -141.217 bonds (distance) P-C4' energy: -144.224 flat angles C4'-P-C4' energy: -140.890 flat angles P-C4'-P energy: -93.243 tors. eta vs tors. theta energy: -169.987 Dist. restrs. and SS energy: -176.859 (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: 451 Temperature: 1.100000 Total energy: -1943.427393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.427393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.486833 (E_RNA) where: Base-Base interactions energy: -1131.668 where: short stacking energy: -515.935 Base-Backbone interact. energy: -1.011 local terms energy: -640.807744 where: bonds (distance) C4'-P energy: -125.191 bonds (distance) P-C4' energy: -135.279 flat angles C4'-P-C4' energy: -140.689 flat angles P-C4'-P energy: -88.103 tors. eta vs tors. theta energy: -151.545 Dist. restrs. and SS energy: -169.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1645.703085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.703085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.565194 (E_RNA) where: Base-Base interactions energy: -911.972 where: short stacking energy: -428.359 Base-Backbone interact. energy: -1.070 local terms energy: -559.523197 where: bonds (distance) C4'-P energy: -113.641 bonds (distance) P-C4' energy: -109.920 flat angles C4'-P-C4' energy: -148.135 flat angles P-C4'-P energy: -94.394 tors. eta vs tors. theta energy: -93.433 Dist. restrs. and SS energy: -173.138 (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: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1498.735054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.735054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.110514 (E_RNA) where: Base-Base interactions energy: -835.888 where: short stacking energy: -400.890 Base-Backbone interact. energy: 12.805 local terms energy: -501.027658 where: bonds (distance) C4'-P energy: -114.766 bonds (distance) P-C4' energy: -123.502 flat angles C4'-P-C4' energy: -138.235 flat angles P-C4'-P energy: -61.114 tors. eta vs tors. theta energy: -63.410 Dist. restrs. and SS energy: -174.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1477.333888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.333888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.650888 (E_RNA) where: Base-Base interactions energy: -821.356 where: short stacking energy: -388.563 Base-Backbone interact. energy: -2.387 local terms energy: -466.907524 where: bonds (distance) C4'-P energy: -104.829 bonds (distance) P-C4' energy: -132.175 flat angles C4'-P-C4' energy: -121.269 flat angles P-C4'-P energy: -48.903 tors. eta vs tors. theta energy: -59.732 Dist. restrs. and SS energy: -186.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1246.647882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.647882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.814046 (E_RNA) where: Base-Base interactions energy: -644.948 where: short stacking energy: -316.983 Base-Backbone interact. energy: 0.297 local terms energy: -429.163024 where: bonds (distance) C4'-P energy: -109.075 bonds (distance) P-C4' energy: -122.216 flat angles C4'-P-C4' energy: -91.536 flat angles P-C4'-P energy: -74.201 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: -172.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1215.487700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.487700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.386436 (E_RNA) where: Base-Base interactions energy: -634.081 where: short stacking energy: -282.542 Base-Backbone interact. energy: -5.821 local terms energy: -412.484337 where: bonds (distance) C4'-P energy: -80.967 bonds (distance) P-C4' energy: -108.613 flat angles C4'-P-C4' energy: -112.355 flat angles P-C4'-P energy: -62.028 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: -163.101 (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: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -2505.128734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.128734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.190031 (E_RNA) where: Base-Base interactions energy: -1531.112 where: short stacking energy: -739.793 Base-Backbone interact. energy: -3.016 local terms energy: -799.062686 where: bonds (distance) C4'-P energy: -158.410 bonds (distance) P-C4' energy: -140.017 flat angles C4'-P-C4' energy: -160.739 flat angles P-C4'-P energy: -106.308 tors. eta vs tors. theta energy: -233.590 Dist. restrs. and SS energy: -171.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -2458.870255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.870255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.831642 (E_RNA) where: Base-Base interactions energy: -1488.733 where: short stacking energy: -709.431 Base-Backbone interact. energy: -0.910 local terms energy: -798.188979 where: bonds (distance) C4'-P energy: -120.645 bonds (distance) P-C4' energy: -152.193 flat angles C4'-P-C4' energy: -182.326 flat angles P-C4'-P energy: -114.274 tors. eta vs tors. theta energy: -228.751 Dist. restrs. and SS energy: -171.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -2307.665814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.665814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.759890 (E_RNA) where: Base-Base interactions energy: -1412.082 where: short stacking energy: -678.620 Base-Backbone interact. energy: -2.406 local terms energy: -730.272284 where: bonds (distance) C4'-P energy: -126.004 bonds (distance) P-C4' energy: -140.939 flat angles C4'-P-C4' energy: -153.048 flat angles P-C4'-P energy: -106.700 tors. eta vs tors. theta energy: -203.581 Dist. restrs. and SS energy: -162.906 (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: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -2033.714183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.714183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.696966 (E_RNA) where: Base-Base interactions energy: -1186.176 where: short stacking energy: -576.507 Base-Backbone interact. energy: -1.205 local terms energy: -674.315352 where: bonds (distance) C4'-P energy: -116.731 bonds (distance) P-C4' energy: -146.113 flat angles C4'-P-C4' energy: -145.846 flat angles P-C4'-P energy: -107.888 tors. eta vs tors. theta energy: -157.737 Dist. restrs. and SS energy: -172.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1951.779575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.779575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.570256 (E_RNA) where: Base-Base interactions energy: -1140.429 where: short stacking energy: -503.941 Base-Backbone interact. energy: -1.734 local terms energy: -637.407195 where: bonds (distance) C4'-P energy: -143.230 bonds (distance) P-C4' energy: -138.600 flat angles C4'-P-C4' energy: -142.870 flat angles P-C4'-P energy: -88.725 tors. eta vs tors. theta energy: -123.982 Dist. restrs. and SS energy: -172.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1691.221947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.221947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.564967 (E_RNA) where: Base-Base interactions energy: -932.346 where: short stacking energy: -453.714 Base-Backbone interact. energy: -4.553 local terms energy: -576.666097 where: bonds (distance) C4'-P energy: -119.615 bonds (distance) P-C4' energy: -136.218 flat angles C4'-P-C4' energy: -140.411 flat angles P-C4'-P energy: -87.642 tors. eta vs tors. theta energy: -92.780 Dist. restrs. and SS energy: -177.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1526.408108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.408108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.483604 (E_RNA) where: Base-Base interactions energy: -817.826 where: short stacking energy: -384.084 Base-Backbone interact. energy: -0.975 local terms energy: -540.681852 where: bonds (distance) C4'-P energy: -100.810 bonds (distance) P-C4' energy: -132.412 flat angles C4'-P-C4' energy: -129.498 flat angles P-C4'-P energy: -92.101 tors. eta vs tors. theta energy: -85.861 Dist. restrs. and SS energy: -166.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1370.960685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.960685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.474998 (E_RNA) where: Base-Base interactions energy: -734.779 where: short stacking energy: -334.065 Base-Backbone interact. energy: -1.055 local terms energy: -452.641087 where: bonds (distance) C4'-P energy: -108.768 bonds (distance) P-C4' energy: -122.082 flat angles C4'-P-C4' energy: -113.811 flat angles P-C4'-P energy: -62.728 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: -182.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1263.527532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.527532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.806520 (E_RNA) where: Base-Base interactions energy: -650.727 where: short stacking energy: -303.284 Base-Backbone interact. energy: 1.464 local terms energy: -442.543283 where: bonds (distance) C4'-P energy: -106.215 bonds (distance) P-C4' energy: -128.676 flat angles C4'-P-C4' energy: -111.052 flat angles P-C4'-P energy: -78.356 tors. eta vs tors. theta energy: -18.245 Dist. restrs. and SS energy: -171.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1205.208014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.208014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.878299 (E_RNA) where: Base-Base interactions energy: -620.759 where: short stacking energy: -286.953 Base-Backbone interact. energy: 1.184 local terms energy: -404.303980 where: bonds (distance) C4'-P energy: -89.509 bonds (distance) P-C4' energy: -132.926 flat angles C4'-P-C4' energy: -83.983 flat angles P-C4'-P energy: -77.211 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: -181.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -2507.990199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.990199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.177652 (E_RNA) where: Base-Base interactions energy: -1534.021 where: short stacking energy: -724.365 Base-Backbone interact. energy: 0.359 local terms energy: -803.515369 where: bonds (distance) C4'-P energy: -146.370 bonds (distance) P-C4' energy: -135.221 flat angles C4'-P-C4' energy: -170.843 flat angles P-C4'-P energy: -112.756 tors. eta vs tors. theta energy: -238.326 Dist. restrs. and SS energy: -170.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -2459.149387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.149387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.002644 (E_RNA) where: Base-Base interactions energy: -1504.336 where: short stacking energy: -715.333 Base-Backbone interact. energy: -1.222 local terms energy: -781.443890 where: bonds (distance) C4'-P energy: -156.773 bonds (distance) P-C4' energy: -139.040 flat angles C4'-P-C4' energy: -149.859 flat angles P-C4'-P energy: -108.796 tors. eta vs tors. theta energy: -226.975 Dist. restrs. and SS energy: -172.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -2283.863077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.863077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.992745 (E_RNA) where: Base-Base interactions energy: -1386.825 where: short stacking energy: -656.553 Base-Backbone interact. energy: -2.554 local terms energy: -728.614189 where: bonds (distance) C4'-P energy: -151.819 bonds (distance) P-C4' energy: -122.866 flat angles C4'-P-C4' energy: -141.051 flat angles P-C4'-P energy: -112.904 tors. eta vs tors. theta energy: -199.974 Dist. restrs. and SS energy: -165.870 (S_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: 453 Temperature: 1.050000 Total energy: -2050.465867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.465867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.824800 (E_RNA) where: Base-Base interactions energy: -1222.767 where: short stacking energy: -575.230 Base-Backbone interact. energy: 1.768 local terms energy: -652.825702 where: bonds (distance) C4'-P energy: -111.898 bonds (distance) P-C4' energy: -149.343 flat angles C4'-P-C4' energy: -140.419 flat angles P-C4'-P energy: -90.084 tors. eta vs tors. theta energy: -161.081 Dist. restrs. and SS energy: -176.641 (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: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1984.354737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.354737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.391238 (E_RNA) where: Base-Base interactions energy: -1170.276 where: short stacking energy: -527.787 Base-Backbone interact. energy: -3.990 local terms energy: -637.125828 where: bonds (distance) C4'-P energy: -115.187 bonds (distance) P-C4' energy: -141.335 flat angles C4'-P-C4' energy: -143.831 flat angles P-C4'-P energy: -91.764 tors. eta vs tors. theta energy: -145.010 Dist. restrs. and SS energy: -172.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1669.111036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.111036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.944425 (E_RNA) where: Base-Base interactions energy: -924.895 where: short stacking energy: -406.644 Base-Backbone interact. energy: -1.322 local terms energy: -556.727613 where: bonds (distance) C4'-P energy: -110.339 bonds (distance) P-C4' energy: -145.392 flat angles C4'-P-C4' energy: -121.371 flat angles P-C4'-P energy: -96.899 tors. eta vs tors. theta energy: -82.726 Dist. restrs. and SS energy: -186.167 (S_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: 453 Temperature: 1.200000 Total energy: -1543.758684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.758684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.662912 (E_RNA) where: Base-Base interactions energy: -826.265 where: short stacking energy: -402.419 Base-Backbone interact. energy: 0.190 local terms energy: -555.587425 where: bonds (distance) C4'-P energy: -141.841 bonds (distance) P-C4' energy: -125.793 flat angles C4'-P-C4' energy: -127.181 flat angles P-C4'-P energy: -74.368 tors. eta vs tors. theta energy: -86.405 Dist. restrs. and SS energy: -162.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1359.109256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.109256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.241611 (E_RNA) where: Base-Base interactions energy: -715.126 where: short stacking energy: -314.659 Base-Backbone interact. energy: 2.342 local terms energy: -464.457542 where: bonds (distance) C4'-P energy: -100.695 bonds (distance) P-C4' energy: -111.857 flat angles C4'-P-C4' energy: -124.513 flat angles P-C4'-P energy: -74.420 tors. eta vs tors. theta energy: -52.973 Dist. restrs. and SS energy: -181.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1227.060223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.060223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.750761 (E_RNA) where: Base-Base interactions energy: -589.931 where: short stacking energy: -266.720 Base-Backbone interact. energy: -0.296 local terms energy: -452.523954 where: bonds (distance) C4'-P energy: -123.426 bonds (distance) P-C4' energy: -110.311 flat angles C4'-P-C4' energy: -115.375 flat angles P-C4'-P energy: -82.613 tors. eta vs tors. theta energy: -20.800 Dist. restrs. and SS energy: -184.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1257.330576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.330576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.834273 (E_RNA) where: Base-Base interactions energy: -633.871 where: short stacking energy: -276.832 Base-Backbone interact. energy: 6.785 local terms energy: -461.748103 where: bonds (distance) C4'-P energy: -135.084 bonds (distance) P-C4' energy: -101.660 flat angles C4'-P-C4' energy: -128.113 flat angles P-C4'-P energy: -69.293 tors. eta vs tors. theta energy: -27.598 Dist. restrs. and SS energy: -168.496 (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: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -2517.788745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.788745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.249815 (E_RNA) where: Base-Base interactions energy: -1541.387 where: short stacking energy: -751.882 Base-Backbone interact. energy: -4.027 local terms energy: -808.836223 where: bonds (distance) C4'-P energy: -141.397 bonds (distance) P-C4' energy: -139.803 flat angles C4'-P-C4' energy: -179.642 flat angles P-C4'-P energy: -106.514 tors. eta vs tors. theta energy: -241.480 Dist. restrs. and SS energy: -163.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -2425.546338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.546338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.108657 (E_RNA) where: Base-Base interactions energy: -1475.548 where: short stacking energy: -678.809 Base-Backbone interact. energy: -1.491 local terms energy: -770.068926 where: bonds (distance) C4'-P energy: -143.971 bonds (distance) P-C4' energy: -143.929 flat angles C4'-P-C4' energy: -158.346 flat angles P-C4'-P energy: -105.776 tors. eta vs tors. theta energy: -218.048 Dist. restrs. and SS energy: -178.438 (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: 454 Temperature: 1.000000 Total energy: -2249.151609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.151609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.510085 (E_RNA) where: Base-Base interactions energy: -1361.179 where: short stacking energy: -603.780 Base-Backbone interact. energy: -1.087 local terms energy: -718.243980 where: bonds (distance) C4'-P energy: -147.515 bonds (distance) P-C4' energy: -135.835 flat angles C4'-P-C4' energy: -150.376 flat angles P-C4'-P energy: -115.336 tors. eta vs tors. theta energy: -169.182 Dist. restrs. and SS energy: -168.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -2027.208304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.208304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.051835 (E_RNA) where: Base-Base interactions energy: -1200.219 where: short stacking energy: -589.890 Base-Backbone interact. energy: 2.617 local terms energy: -655.450453 where: bonds (distance) C4'-P energy: -132.985 bonds (distance) P-C4' energy: -133.604 flat angles C4'-P-C4' energy: -140.599 flat angles P-C4'-P energy: -91.875 tors. eta vs tors. theta energy: -156.387 Dist. restrs. and SS energy: -174.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -2042.122266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.122266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.203618 (E_RNA) where: Base-Base interactions energy: -1221.896 where: short stacking energy: -556.148 Base-Backbone interact. energy: -3.318 local terms energy: -638.989027 where: bonds (distance) C4'-P energy: -117.195 bonds (distance) P-C4' energy: -120.703 flat angles C4'-P-C4' energy: -142.214 flat angles P-C4'-P energy: -93.773 tors. eta vs tors. theta energy: -165.104 Dist. restrs. and SS energy: -177.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1660.457550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.457550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.189785 (E_RNA) where: Base-Base interactions energy: -916.260 where: short stacking energy: -444.919 Base-Backbone interact. energy: 1.595 local terms energy: -565.525288 where: bonds (distance) C4'-P energy: -121.557 bonds (distance) P-C4' energy: -131.842 flat angles C4'-P-C4' energy: -127.096 flat angles P-C4'-P energy: -88.340 tors. eta vs tors. theta energy: -96.690 Dist. restrs. and SS energy: -180.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1525.310723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.310723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.345885 (E_RNA) where: Base-Base interactions energy: -835.313 where: short stacking energy: -410.887 Base-Backbone interact. energy: -4.439 local terms energy: -517.593595 where: bonds (distance) C4'-P energy: -120.545 bonds (distance) P-C4' energy: -117.155 flat angles C4'-P-C4' energy: -121.496 flat angles P-C4'-P energy: -81.699 tors. eta vs tors. theta energy: -76.698 Dist. restrs. and SS energy: -167.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1403.758164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.758164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.784091 (E_RNA) where: Base-Base interactions energy: -754.875 where: short stacking energy: -344.139 Base-Backbone interact. energy: -0.112 local terms energy: -461.796404 where: bonds (distance) C4'-P energy: -102.869 bonds (distance) P-C4' energy: -104.135 flat angles C4'-P-C4' energy: -120.000 flat angles P-C4'-P energy: -76.315 tors. eta vs tors. theta energy: -58.477 Dist. restrs. and SS energy: -186.974 (S_DIST_RNA) chem. 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: -1275.011761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.011761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.570679 (E_RNA) where: Base-Base interactions energy: -628.571 where: short stacking energy: -292.890 Base-Backbone interact. energy: 3.692 local terms energy: -477.691237 where: bonds (distance) C4'-P energy: -126.783 bonds (distance) P-C4' energy: -140.992 flat angles C4'-P-C4' energy: -117.543 flat angles P-C4'-P energy: -61.552 tors. eta vs tors. theta energy: -30.821 Dist. restrs. and SS energy: -172.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1200.521571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.521571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.327862 (E_RNA) where: Base-Base interactions energy: -609.148 where: short stacking energy: -259.640 Base-Backbone interact. energy: 2.170 local terms energy: -409.350338 where: bonds (distance) C4'-P energy: -97.032 bonds (distance) P-C4' energy: -122.758 flat angles C4'-P-C4' energy: -108.028 flat angles P-C4'-P energy: -64.017 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: -184.194 (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: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -2526.363612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.363612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.548416 (E_RNA) where: Base-Base interactions energy: -1549.351 where: short stacking energy: -757.557 Base-Backbone interact. energy: -1.710 local terms energy: -809.486788 where: bonds (distance) C4'-P energy: -156.348 bonds (distance) P-C4' energy: -131.554 flat angles C4'-P-C4' energy: -169.146 flat angles P-C4'-P energy: -110.693 tors. eta vs tors. theta energy: -241.745 Dist. restrs. and SS energy: -165.815 (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: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -2393.343488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.343488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.031242 (E_RNA) where: Base-Base interactions energy: -1432.440 where: short stacking energy: -682.378 Base-Backbone interact. energy: -1.218 local terms energy: -787.373300 where: bonds (distance) C4'-P energy: -133.860 bonds (distance) P-C4' energy: -149.121 flat angles C4'-P-C4' energy: -171.315 flat angles P-C4'-P energy: -115.519 tors. eta vs tors. theta energy: -217.559 Dist. restrs. and SS energy: -172.312 (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: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -2226.371922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.371922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.618419 (E_RNA) where: Base-Base interactions energy: -1341.486 where: short stacking energy: -645.273 Base-Backbone interact. energy: -1.349 local terms energy: -712.783275 where: bonds (distance) C4'-P energy: -131.361 bonds (distance) P-C4' energy: -145.803 flat angles C4'-P-C4' energy: -157.764 flat angles P-C4'-P energy: -98.891 tors. eta vs tors. theta energy: -178.965 Dist. restrs. and SS energy: -170.754 (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: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -2077.454229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.454229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.444903 (E_RNA) where: Base-Base interactions energy: -1199.814 where: short stacking energy: -575.905 Base-Backbone interact. energy: -0.637 local terms energy: -702.993548 where: bonds (distance) C4'-P energy: -130.709 bonds (distance) P-C4' energy: -159.320 flat angles C4'-P-C4' energy: -145.692 flat angles P-C4'-P energy: -95.066 tors. eta vs tors. theta energy: -172.207 Dist. restrs. and SS energy: -174.009 (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: 455 Temperature: 1.100000 Total energy: -1948.174931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.174931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.301990 (E_RNA) where: Base-Base interactions energy: -1132.828 where: short stacking energy: -539.480 Base-Backbone interact. energy: -1.334 local terms energy: -642.139268 where: bonds (distance) C4'-P energy: -122.239 bonds (distance) P-C4' energy: -129.202 flat angles C4'-P-C4' energy: -154.232 flat angles P-C4'-P energy: -89.351 tors. eta vs tors. theta energy: -147.115 Dist. restrs. and SS energy: -171.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1677.766871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.766871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.366774 (E_RNA) where: Base-Base interactions energy: -943.181 where: short stacking energy: -462.698 Base-Backbone interact. energy: -1.560 local terms energy: -559.625101 where: bonds (distance) C4'-P energy: -117.049 bonds (distance) P-C4' energy: -134.121 flat angles C4'-P-C4' energy: -126.338 flat angles P-C4'-P energy: -75.924 tors. eta vs tors. theta energy: -106.194 Dist. restrs. and SS energy: -173.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1524.233493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.233493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.381879 (E_RNA) where: Base-Base interactions energy: -815.813 where: short stacking energy: -375.673 Base-Backbone interact. energy: 1.040 local terms energy: -535.608153 where: bonds (distance) C4'-P energy: -118.062 bonds (distance) P-C4' energy: -139.005 flat angles C4'-P-C4' energy: -127.302 flat angles P-C4'-P energy: -87.809 tors. eta vs tors. theta energy: -63.430 Dist. restrs. and SS energy: -173.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1449.877304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.877304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.951424 (E_RNA) where: Base-Base interactions energy: -727.308 where: short stacking energy: -341.712 Base-Backbone interact. energy: 1.870 local terms energy: -540.513011 where: bonds (distance) C4'-P energy: -123.588 bonds (distance) P-C4' energy: -144.774 flat angles C4'-P-C4' energy: -125.690 flat angles P-C4'-P energy: -82.237 tors. eta vs tors. theta energy: -64.225 Dist. restrs. and SS energy: -183.926 (S_DIST_RNA) chem. 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: -1294.965634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.965634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.063000 (E_RNA) where: Base-Base interactions energy: -654.568 where: short stacking energy: -306.364 Base-Backbone interact. energy: -2.648 local terms energy: -462.847306 where: bonds (distance) C4'-P energy: -101.664 bonds (distance) P-C4' energy: -117.244 flat angles C4'-P-C4' energy: -124.105 flat angles P-C4'-P energy: -76.821 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: -174.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1181.081401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.081401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.431334 (E_RNA) where: Base-Base interactions energy: -601.227 where: short stacking energy: -288.501 Base-Backbone interact. energy: -2.723 local terms energy: -397.481016 where: bonds (distance) C4'-P energy: -95.963 bonds (distance) P-C4' energy: -111.251 flat angles C4'-P-C4' energy: -97.293 flat angles P-C4'-P energy: -62.838 tors. eta vs tors. theta energy: -30.135 Dist. restrs. and SS energy: -179.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -2497.540978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.540978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.961934 (E_RNA) where: Base-Base interactions energy: -1488.792 where: short stacking energy: -721.225 Base-Backbone interact. energy: -3.850 local terms energy: -835.319033 where: bonds (distance) C4'-P energy: -154.979 bonds (distance) P-C4' energy: -150.936 flat angles C4'-P-C4' energy: -166.805 flat angles P-C4'-P energy: -128.682 tors. eta vs tors. theta energy: -233.917 Dist. restrs. and SS energy: -169.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -2455.115257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.115257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.681002 (E_RNA) where: Base-Base interactions energy: -1519.986 where: short stacking energy: -724.845 Base-Backbone interact. energy: -0.741 local terms energy: -763.953919 where: bonds (distance) C4'-P energy: -122.776 bonds (distance) P-C4' energy: -151.525 flat angles C4'-P-C4' energy: -162.948 flat angles P-C4'-P energy: -97.343 tors. eta vs tors. theta energy: -229.361 Dist. restrs. and SS energy: -170.434 (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: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -2232.899075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.899075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.467501 (E_RNA) where: Base-Base interactions energy: -1336.732 where: short stacking energy: -620.639 Base-Backbone interact. energy: 0.589 local terms energy: -736.325075 where: bonds (distance) C4'-P energy: -131.281 bonds (distance) P-C4' energy: -147.897 flat angles C4'-P-C4' energy: -162.895 flat angles P-C4'-P energy: -108.474 tors. eta vs tors. theta energy: -185.778 Dist. restrs. and SS energy: -160.432 (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: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -2099.986638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.986638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.202419 (E_RNA) where: Base-Base interactions energy: -1260.348 where: short stacking energy: -597.950 Base-Backbone interact. energy: -1.095 local terms energy: -669.759636 where: bonds (distance) C4'-P energy: -117.252 bonds (distance) P-C4' energy: -130.295 flat angles C4'-P-C4' energy: -159.175 flat angles P-C4'-P energy: -96.142 tors. eta vs tors. theta energy: -166.896 Dist. restrs. and SS energy: -168.784 (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: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1920.269543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.269543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.324959 (E_RNA) where: Base-Base interactions energy: -1120.786 where: short stacking energy: -503.367 Base-Backbone interact. energy: -2.435 local terms energy: -629.103022 where: bonds (distance) C4'-P energy: -137.759 bonds (distance) P-C4' energy: -127.997 flat angles C4'-P-C4' energy: -144.185 flat angles P-C4'-P energy: -83.731 tors. eta vs tors. theta energy: -135.431 Dist. restrs. and SS energy: -167.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1623.217646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.217646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.158578 (E_RNA) where: Base-Base interactions energy: -905.835 where: short stacking energy: -454.898 Base-Backbone interact. energy: 1.201 local terms energy: -536.524594 where: bonds (distance) C4'-P energy: -92.378 bonds (distance) P-C4' energy: -134.585 flat angles C4'-P-C4' energy: -135.409 flat angles P-C4'-P energy: -76.744 tors. eta vs tors. theta energy: -97.409 Dist. restrs. and SS energy: -182.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1512.911305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.911305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.280941 (E_RNA) where: Base-Base interactions energy: -814.909 where: short stacking energy: -378.137 Base-Backbone interact. energy: 3.124 local terms energy: -531.495370 where: bonds (distance) C4'-P energy: -117.566 bonds (distance) P-C4' energy: -128.656 flat angles C4'-P-C4' energy: -132.835 flat angles P-C4'-P energy: -65.292 tors. eta vs tors. theta energy: -87.146 Dist. restrs. and SS energy: -169.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1436.102702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.102702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.268576 (E_RNA) where: Base-Base interactions energy: -767.503 where: short stacking energy: -326.951 Base-Backbone interact. energy: 2.716 local terms energy: -493.481970 where: bonds (distance) C4'-P energy: -110.535 bonds (distance) P-C4' energy: -149.492 flat angles C4'-P-C4' energy: -113.386 flat angles P-C4'-P energy: -72.837 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: -177.834 (S_DIST_RNA) chem. 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: -1306.935326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.935326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.229863 (E_RNA) where: Base-Base interactions energy: -667.472 where: short stacking energy: -291.142 Base-Backbone interact. energy: 1.957 local terms energy: -476.715407 where: bonds (distance) C4'-P energy: -129.527 bonds (distance) P-C4' energy: -122.475 flat angles C4'-P-C4' energy: -101.749 flat angles P-C4'-P energy: -79.897 tors. eta vs tors. theta energy: -43.068 Dist. restrs. and SS energy: -164.705 (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: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1186.777212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.777212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.254454 (E_RNA) where: Base-Base interactions energy: -615.274 where: short stacking energy: -290.709 Base-Backbone interact. energy: -0.175 local terms energy: -400.805702 where: bonds (distance) C4'-P energy: -109.559 bonds (distance) P-C4' energy: -111.890 flat angles C4'-P-C4' energy: -98.548 flat angles P-C4'-P energy: -47.319 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: -170.523 (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: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -2490.869613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.869613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.997501 (E_RNA) where: Base-Base interactions energy: -1516.514 where: short stacking energy: -735.623 Base-Backbone interact. energy: -4.590 local terms energy: -796.893570 where: bonds (distance) C4'-P energy: -128.097 bonds (distance) P-C4' energy: -133.296 flat angles C4'-P-C4' energy: -179.830 flat angles P-C4'-P energy: -114.948 tors. eta vs tors. theta energy: -240.723 Dist. restrs. and SS energy: -172.872 (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: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -2406.798371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.798371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.253532 (E_RNA) where: Base-Base interactions energy: -1494.584 where: short stacking energy: -726.927 Base-Backbone interact. energy: -3.031 local terms energy: -737.638853 where: bonds (distance) C4'-P energy: -128.868 bonds (distance) P-C4' energy: -154.087 flat angles C4'-P-C4' energy: -149.992 flat angles P-C4'-P energy: -88.443 tors. eta vs tors. theta energy: -216.249 Dist. restrs. and SS energy: -171.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -2299.989569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.989569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.900706 (E_RNA) where: Base-Base interactions energy: -1395.159 where: short stacking energy: -664.414 Base-Backbone interact. energy: -0.168 local terms energy: -740.573860 where: bonds (distance) C4'-P energy: -141.596 bonds (distance) P-C4' energy: -130.315 flat angles C4'-P-C4' energy: -153.140 flat angles P-C4'-P energy: -112.919 tors. eta vs tors. theta energy: -202.604 Dist. restrs. and SS energy: -164.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -2109.465937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.465937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.948243 (E_RNA) where: Base-Base interactions energy: -1233.258 where: short stacking energy: -589.140 Base-Backbone interact. energy: 3.884 local terms energy: -711.574293 where: bonds (distance) C4'-P energy: -140.238 bonds (distance) P-C4' energy: -139.887 flat angles C4'-P-C4' energy: -159.702 flat angles P-C4'-P energy: -101.419 tors. eta vs tors. theta energy: -170.328 Dist. restrs. and SS energy: -168.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1887.086567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.086567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.215214 (E_RNA) where: Base-Base interactions energy: -1081.220 where: short stacking energy: -516.635 Base-Backbone interact. energy: -1.695 local terms energy: -635.299804 where: bonds (distance) C4'-P energy: -127.684 bonds (distance) P-C4' energy: -131.740 flat angles C4'-P-C4' energy: -153.413 flat angles P-C4'-P energy: -93.544 tors. eta vs tors. theta energy: -128.918 Dist. restrs. and SS energy: -168.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1655.176827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.176827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.869964 (E_RNA) where: Base-Base interactions energy: -919.298 where: short stacking energy: -463.045 Base-Backbone interact. energy: -2.274 local terms energy: -556.298613 where: bonds (distance) C4'-P energy: -104.836 bonds (distance) P-C4' energy: -128.496 flat angles C4'-P-C4' energy: -122.135 flat angles P-C4'-P energy: -90.036 tors. eta vs tors. theta energy: -110.795 Dist. restrs. and SS energy: -177.307 (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: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1494.250137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.250137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.310011 (E_RNA) where: Base-Base interactions energy: -797.103 where: short stacking energy: -367.031 Base-Backbone interact. energy: 1.450 local terms energy: -521.656907 where: bonds (distance) C4'-P energy: -113.487 bonds (distance) P-C4' energy: -128.572 flat angles C4'-P-C4' energy: -113.981 flat angles P-C4'-P energy: -87.503 tors. eta vs tors. theta energy: -78.113 Dist. restrs. and SS energy: -176.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1511.507437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.507437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.580157 (E_RNA) where: Base-Base interactions energy: -855.866 where: short stacking energy: -370.113 Base-Backbone interact. energy: 7.305 local terms energy: -488.019373 where: bonds (distance) C4'-P energy: -109.610 bonds (distance) P-C4' energy: -127.969 flat angles C4'-P-C4' energy: -112.663 flat angles P-C4'-P energy: -78.463 tors. eta vs tors. theta energy: -59.315 Dist. restrs. and SS energy: -174.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1330.877319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.877319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.499975 (E_RNA) where: Base-Base interactions energy: -697.007 where: short stacking energy: -315.158 Base-Backbone interact. energy: -2.041 local terms energy: -465.451724 where: bonds (distance) C4'-P energy: -109.928 bonds (distance) P-C4' energy: -114.521 flat angles C4'-P-C4' energy: -108.917 flat angles P-C4'-P energy: -64.121 tors. eta vs tors. theta energy: -67.965 Dist. restrs. and SS energy: -166.377 (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: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1198.876935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.876935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.043429 (E_RNA) where: Base-Base interactions energy: -592.261 where: short stacking energy: -280.609 Base-Backbone interact. energy: -2.650 local terms energy: -435.132778 where: bonds (distance) C4'-P energy: -124.147 bonds (distance) P-C4' energy: -126.927 flat angles C4'-P-C4' energy: -99.638 flat angles P-C4'-P energy: -55.368 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: -168.834 (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: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -2502.442524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.442524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.064894 (E_RNA) where: Base-Base interactions energy: -1524.539 where: short stacking energy: -754.969 Base-Backbone interact. energy: -2.161 local terms energy: -804.364826 where: bonds (distance) C4'-P energy: -150.908 bonds (distance) P-C4' energy: -138.950 flat angles C4'-P-C4' energy: -168.124 flat angles P-C4'-P energy: -107.911 tors. eta vs tors. theta energy: -238.471 Dist. restrs. and SS energy: -171.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -2389.692762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.692762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.920267 (E_RNA) where: Base-Base interactions energy: -1457.905 where: short stacking energy: -694.153 Base-Backbone interact. energy: -0.041 local terms energy: -752.974561 where: bonds (distance) C4'-P energy: -136.342 bonds (distance) P-C4' energy: -144.965 flat angles C4'-P-C4' energy: -150.531 flat angles P-C4'-P energy: -114.816 tors. eta vs tors. theta energy: -206.321 Dist. restrs. and SS energy: -178.772 (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: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -2305.233103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.233103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.592669 (E_RNA) where: Base-Base interactions energy: -1405.381 where: short stacking energy: -681.991 Base-Backbone interact. energy: -3.426 local terms energy: -739.785805 where: bonds (distance) C4'-P energy: -122.303 bonds (distance) P-C4' energy: -129.736 flat angles C4'-P-C4' energy: -161.271 flat angles P-C4'-P energy: -108.221 tors. eta vs tors. theta energy: -218.254 Dist. restrs. and SS energy: -156.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -2080.480215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.480215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.900843 (E_RNA) where: Base-Base interactions energy: -1234.750 where: short stacking energy: -575.655 Base-Backbone interact. energy: -1.377 local terms energy: -671.773221 where: bonds (distance) C4'-P energy: -136.950 bonds (distance) P-C4' energy: -136.836 flat angles C4'-P-C4' energy: -138.773 flat angles P-C4'-P energy: -94.086 tors. eta vs tors. theta energy: -165.128 Dist. restrs. and SS energy: -172.579 (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: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1894.554070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.554070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.066522 (E_RNA) where: Base-Base interactions energy: -1118.808 where: short stacking energy: -526.039 Base-Backbone interact. energy: -1.386 local terms energy: -605.872602 where: bonds (distance) C4'-P energy: -127.632 bonds (distance) P-C4' energy: -131.462 flat angles C4'-P-C4' energy: -137.400 flat angles P-C4'-P energy: -81.007 tors. eta vs tors. theta energy: -128.371 Dist. restrs. and SS energy: -168.488 (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: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1713.557228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.557228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.680441 (E_RNA) where: Base-Base interactions energy: -928.076 where: short stacking energy: -455.930 Base-Backbone interact. energy: -1.827 local terms energy: -603.777745 where: bonds (distance) C4'-P energy: -137.081 bonds (distance) P-C4' energy: -141.368 flat angles C4'-P-C4' energy: -143.694 flat angles P-C4'-P energy: -70.786 tors. eta vs tors. theta energy: -110.848 Dist. restrs. and SS energy: -179.877 (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: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1521.112897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.112897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.341549 (E_RNA) where: Base-Base interactions energy: -792.681 where: short stacking energy: -371.456 Base-Backbone interact. energy: -2.870 local terms energy: -550.790306 where: bonds (distance) C4'-P energy: -116.060 bonds (distance) P-C4' energy: -136.282 flat angles C4'-P-C4' energy: -139.051 flat angles P-C4'-P energy: -75.653 tors. eta vs tors. theta energy: -83.744 Dist. restrs. and SS energy: -174.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1505.711435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.711435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.406443 (E_RNA) where: Base-Base interactions energy: -805.345 where: short stacking energy: -367.114 Base-Backbone interact. energy: -3.937 local terms energy: -513.123686 where: bonds (distance) C4'-P energy: -115.546 bonds (distance) P-C4' energy: -118.112 flat angles C4'-P-C4' energy: -124.499 flat angles P-C4'-P energy: -70.365 tors. eta vs tors. theta energy: -84.602 Dist. restrs. and SS energy: -183.305 (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: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1254.289136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.289136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.936090 (E_RNA) where: Base-Base interactions energy: -608.528 where: short stacking energy: -277.618 Base-Backbone interact. energy: 3.493 local terms energy: -461.901158 where: bonds (distance) C4'-P energy: -115.783 bonds (distance) P-C4' energy: -130.681 flat angles C4'-P-C4' energy: -103.505 flat angles P-C4'-P energy: -81.671 tors. eta vs tors. theta energy: -30.260 Dist. restrs. and SS energy: -187.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1210.310740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.310740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.251323 (E_RNA) where: Base-Base interactions energy: -617.213 where: short stacking energy: -276.817 Base-Backbone interact. energy: 1.218 local terms energy: -412.256402 where: bonds (distance) C4'-P energy: -113.940 bonds (distance) P-C4' energy: -119.069 flat angles C4'-P-C4' energy: -94.293 flat angles P-C4'-P energy: -64.697 tors. eta vs tors. theta energy: -20.258 Dist. restrs. and SS energy: -182.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -2499.844168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.844168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.300195 (E_RNA) where: Base-Base interactions energy: -1516.633 where: short stacking energy: -734.888 Base-Backbone interact. energy: -1.046 local terms energy: -815.620956 where: bonds (distance) C4'-P energy: -146.833 bonds (distance) P-C4' energy: -155.433 flat angles C4'-P-C4' energy: -168.980 flat angles P-C4'-P energy: -106.634 tors. eta vs tors. theta energy: -237.741 Dist. restrs. and SS energy: -166.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -2381.124137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.124137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.682046 (E_RNA) where: Base-Base interactions energy: -1433.095 where: short stacking energy: -678.319 Base-Backbone interact. energy: -2.298 local terms energy: -775.288265 where: bonds (distance) C4'-P energy: -134.969 bonds (distance) P-C4' energy: -148.053 flat angles C4'-P-C4' energy: -171.046 flat angles P-C4'-P energy: -117.874 tors. eta vs tors. theta energy: -203.345 Dist. restrs. and SS energy: -170.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -2253.271560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.271560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.974989 (E_RNA) where: Base-Base interactions energy: -1338.114 where: short stacking energy: -614.193 Base-Backbone interact. energy: -1.127 local terms energy: -745.734652 where: bonds (distance) C4'-P energy: -123.606 bonds (distance) P-C4' energy: -143.398 flat angles C4'-P-C4' energy: -160.446 flat angles P-C4'-P energy: -120.847 tors. eta vs tors. theta energy: -197.436 Dist. restrs. and SS energy: -168.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -2113.650648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.650648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.335567 (E_RNA) where: Base-Base interactions energy: -1259.051 where: short stacking energy: -567.213 Base-Backbone interact. energy: -3.762 local terms energy: -676.522495 where: bonds (distance) C4'-P energy: -140.631 bonds (distance) P-C4' energy: -127.336 flat angles C4'-P-C4' energy: -151.046 flat angles P-C4'-P energy: -99.944 tors. eta vs tors. theta energy: -157.565 Dist. restrs. and SS energy: -174.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1977.688865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.688865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.390579 (E_RNA) where: Base-Base interactions energy: -1163.596 where: short stacking energy: -518.554 Base-Backbone interact. energy: 1.686 local terms energy: -645.481145 where: bonds (distance) C4'-P energy: -125.498 bonds (distance) P-C4' energy: -131.759 flat angles C4'-P-C4' energy: -137.106 flat angles P-C4'-P energy: -99.667 tors. eta vs tors. theta energy: -151.452 Dist. restrs. and SS energy: -170.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1704.761388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.761388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.573987 (E_RNA) where: Base-Base interactions energy: -930.751 where: short stacking energy: -426.915 Base-Backbone interact. energy: -1.452 local terms energy: -601.371046 where: bonds (distance) C4'-P energy: -130.177 bonds (distance) P-C4' energy: -121.847 flat angles C4'-P-C4' energy: -138.013 flat angles P-C4'-P energy: -94.215 tors. eta vs tors. theta energy: -117.120 Dist. restrs. and SS energy: -171.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1587.458020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.458020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.169164 (E_RNA) where: Base-Base interactions energy: -849.443 where: short stacking energy: -416.453 Base-Backbone interact. energy: 0.031 local terms energy: -564.757615 where: bonds (distance) C4'-P energy: -115.983 bonds (distance) P-C4' energy: -131.048 flat angles C4'-P-C4' energy: -146.819 flat angles P-C4'-P energy: -79.542 tors. eta vs tors. theta energy: -91.366 Dist. restrs. and SS energy: -173.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1470.282175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.282175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.333986 (E_RNA) where: Base-Base interactions energy: -775.402 where: short stacking energy: -339.016 Base-Backbone interact. energy: -4.074 local terms energy: -511.857930 where: bonds (distance) C4'-P energy: -115.899 bonds (distance) P-C4' energy: -133.822 flat angles C4'-P-C4' energy: -111.994 flat angles P-C4'-P energy: -83.910 tors. eta vs tors. theta energy: -66.233 Dist. restrs. and SS energy: -178.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1312.097228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.097228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.448924 (E_RNA) where: Base-Base interactions energy: -680.979 where: short stacking energy: -320.660 Base-Backbone interact. energy: -1.546 local terms energy: -454.923847 where: bonds (distance) C4'-P energy: -109.223 bonds (distance) P-C4' energy: -121.588 flat angles C4'-P-C4' energy: -105.798 flat angles P-C4'-P energy: -63.236 tors. eta vs tors. theta energy: -55.079 Dist. restrs. and SS energy: -174.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1208.756828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.756828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.990918 (E_RNA) where: Base-Base interactions energy: -613.293 where: short stacking energy: -270.942 Base-Backbone interact. energy: -0.042 local terms energy: -414.655412 where: bonds (distance) C4'-P energy: -114.377 bonds (distance) P-C4' energy: -110.769 flat angles C4'-P-C4' energy: -98.825 flat angles P-C4'-P energy: -66.436 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: -180.766 (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: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -2529.433498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.433498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.951457 (E_RNA) where: Base-Base interactions energy: -1547.448 where: short stacking energy: -751.015 Base-Backbone interact. energy: 5.516 local terms energy: -819.019225 where: bonds (distance) C4'-P energy: -155.809 bonds (distance) P-C4' energy: -140.235 flat angles C4'-P-C4' energy: -160.999 flat angles P-C4'-P energy: -126.419 tors. eta vs tors. theta energy: -235.558 Dist. restrs. and SS energy: -168.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -2408.964712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.964712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.220957 (E_RNA) where: Base-Base interactions energy: -1448.694 where: short stacking energy: -687.349 Base-Backbone interact. energy: -5.319 local terms energy: -779.207307 where: bonds (distance) C4'-P energy: -140.466 bonds (distance) P-C4' energy: -139.423 flat angles C4'-P-C4' energy: -156.149 flat angles P-C4'-P energy: -115.713 tors. eta vs tors. theta energy: -227.457 Dist. restrs. and SS energy: -175.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -2276.557696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.557696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.635833 (E_RNA) where: Base-Base interactions energy: -1367.971 where: short stacking energy: -606.220 Base-Backbone interact. energy: 2.244 local terms energy: -742.909261 where: bonds (distance) C4'-P energy: -138.658 bonds (distance) P-C4' energy: -140.511 flat angles C4'-P-C4' energy: -161.201 flat angles P-C4'-P energy: -113.386 tors. eta vs tors. theta energy: -189.153 Dist. restrs. and SS energy: -167.922 (S_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: 460 Temperature: 1.050000 Total energy: -2135.434758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.434758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.192863 (E_RNA) where: Base-Base interactions energy: -1262.698 where: short stacking energy: -595.031 Base-Backbone interact. energy: -2.115 local terms energy: -703.379828 where: bonds (distance) C4'-P energy: -132.504 bonds (distance) P-C4' energy: -147.352 flat angles C4'-P-C4' energy: -148.163 flat angles P-C4'-P energy: -104.597 tors. eta vs tors. theta energy: -170.763 Dist. restrs. and SS energy: -167.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -2031.113118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.113118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.465140 (E_RNA) where: Base-Base interactions energy: -1209.168 where: short stacking energy: -532.903 Base-Backbone interact. energy: -3.333 local terms energy: -645.964460 where: bonds (distance) C4'-P energy: -126.246 bonds (distance) P-C4' energy: -143.134 flat angles C4'-P-C4' energy: -131.713 flat angles P-C4'-P energy: -84.017 tors. eta vs tors. theta energy: -160.855 Dist. restrs. and SS energy: -172.648 (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: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1651.337417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.337417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.368745 (E_RNA) where: Base-Base interactions energy: -901.449 where: short stacking energy: -414.288 Base-Backbone interact. energy: 2.305 local terms energy: -570.225013 where: bonds (distance) C4'-P energy: -131.261 bonds (distance) P-C4' energy: -135.356 flat angles C4'-P-C4' energy: -125.080 flat angles P-C4'-P energy: -96.017 tors. eta vs tors. theta energy: -82.510 Dist. restrs. and SS energy: -181.969 (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: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1655.034224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.034224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.918670 (E_RNA) where: Base-Base interactions energy: -885.233 where: short stacking energy: -394.377 Base-Backbone interact. energy: 3.056 local terms energy: -587.741865 where: bonds (distance) C4'-P energy: -119.496 bonds (distance) P-C4' energy: -136.083 flat angles C4'-P-C4' energy: -143.603 flat angles P-C4'-P energy: -96.292 tors. eta vs tors. theta energy: -92.268 Dist. restrs. and SS energy: -185.116 (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: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1535.953750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.953750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.118583 (E_RNA) where: Base-Base interactions energy: -825.374 where: short stacking energy: -362.453 Base-Backbone interact. energy: 3.892 local terms energy: -529.637021 where: bonds (distance) C4'-P energy: -129.509 bonds (distance) P-C4' energy: -130.143 flat angles C4'-P-C4' energy: -113.435 flat angles P-C4'-P energy: -83.658 tors. eta vs tors. theta energy: -72.892 Dist. restrs. and SS energy: -184.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1288.556160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.556160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.436232 (E_RNA) where: Base-Base interactions energy: -659.553 where: short stacking energy: -313.639 Base-Backbone interact. energy: -2.448 local terms energy: -456.434803 where: bonds (distance) C4'-P energy: -97.886 bonds (distance) P-C4' energy: -119.391 flat angles C4'-P-C4' energy: -108.543 flat angles P-C4'-P energy: -78.048 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: -170.120 (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: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1184.639968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.639968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.605820 (E_RNA) where: Base-Base interactions energy: -601.780 where: short stacking energy: -280.553 Base-Backbone interact. energy: 10.268 local terms energy: -419.093132 where: bonds (distance) C4'-P energy: -122.775 bonds (distance) P-C4' energy: -104.596 flat angles C4'-P-C4' energy: -120.700 flat angles P-C4'-P energy: -48.853 tors. eta vs tors. theta energy: -22.169 Dist. restrs. and SS energy: -174.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -2490.626380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.626380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.680643 (E_RNA) where: Base-Base interactions energy: -1505.430 where: short stacking energy: -732.224 Base-Backbone interact. energy: -2.496 local terms energy: -805.754609 where: bonds (distance) C4'-P energy: -138.831 bonds (distance) P-C4' energy: -155.725 flat angles C4'-P-C4' energy: -168.274 flat angles P-C4'-P energy: -105.788 tors. eta vs tors. theta energy: -237.137 Dist. restrs. and SS energy: -176.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -2395.953998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.953998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.465924 (E_RNA) where: Base-Base interactions energy: -1440.935 where: short stacking energy: -697.221 Base-Backbone interact. energy: -3.089 local terms energy: -775.442445 where: bonds (distance) C4'-P energy: -143.020 bonds (distance) P-C4' energy: -120.166 flat angles C4'-P-C4' energy: -181.776 flat angles P-C4'-P energy: -113.549 tors. eta vs tors. theta energy: -216.932 Dist. restrs. and SS energy: -176.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -2276.159167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.159167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.077832 (E_RNA) where: Base-Base interactions energy: -1389.231 where: short stacking energy: -668.003 Base-Backbone interact. energy: -1.732 local terms energy: -718.115249 where: bonds (distance) C4'-P energy: -140.891 bonds (distance) P-C4' energy: -143.207 flat angles C4'-P-C4' energy: -154.216 flat angles P-C4'-P energy: -95.028 tors. eta vs tors. theta energy: -184.774 Dist. restrs. and SS energy: -167.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -2166.144685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.144685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.414295 (E_RNA) where: Base-Base interactions energy: -1323.526 where: short stacking energy: -594.499 Base-Backbone interact. energy: -1.161 local terms energy: -674.726781 where: bonds (distance) C4'-P energy: -125.976 bonds (distance) P-C4' energy: -120.406 flat angles C4'-P-C4' energy: -154.114 flat angles P-C4'-P energy: -108.935 tors. eta vs tors. theta energy: -165.295 Dist. restrs. and SS energy: -166.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -2010.378500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.378500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.281607 (E_RNA) where: Base-Base interactions energy: -1194.103 where: short stacking energy: -530.373 Base-Backbone interact. energy: -2.022 local terms energy: -643.156849 where: bonds (distance) C4'-P energy: -130.131 bonds (distance) P-C4' energy: -121.701 flat angles C4'-P-C4' energy: -145.547 flat angles P-C4'-P energy: -91.500 tors. eta vs tors. theta energy: -154.278 Dist. restrs. and SS energy: -171.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1647.800936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.800936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.888799 (E_RNA) where: Base-Base interactions energy: -910.502 where: short stacking energy: -433.887 Base-Backbone interact. energy: -1.179 local terms energy: -558.207133 where: bonds (distance) C4'-P energy: -108.631 bonds (distance) P-C4' energy: -113.154 flat angles C4'-P-C4' energy: -156.334 flat angles P-C4'-P energy: -85.340 tors. eta vs tors. theta energy: -94.747 Dist. restrs. and SS energy: -177.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1560.003603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.003603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.491413 (E_RNA) where: Base-Base interactions energy: -839.615 where: short stacking energy: -368.901 Base-Backbone interact. energy: -0.321 local terms energy: -535.555540 where: bonds (distance) C4'-P energy: -122.649 bonds (distance) P-C4' energy: -132.936 flat angles C4'-P-C4' energy: -136.691 flat angles P-C4'-P energy: -72.018 tors. eta vs tors. theta energy: -71.261 Dist. restrs. and SS energy: -184.512 (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: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1555.090454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.090454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.927179 (E_RNA) where: Base-Base interactions energy: -857.074 where: short stacking energy: -408.150 Base-Backbone interact. energy: -0.674 local terms energy: -518.178983 where: bonds (distance) C4'-P energy: -115.549 bonds (distance) P-C4' energy: -122.683 flat angles C4'-P-C4' energy: -117.963 flat angles P-C4'-P energy: -73.614 tors. eta vs tors. theta energy: -88.369 Dist. restrs. and SS energy: -179.163 (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: 461 Temperature: 1.300000 Total energy: -1254.286667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.286667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.554485 (E_RNA) where: Base-Base interactions energy: -636.733 where: short stacking energy: -296.675 Base-Backbone interact. energy: -2.276 local terms energy: -451.546036 where: bonds (distance) C4'-P energy: -125.168 bonds (distance) P-C4' energy: -107.108 flat angles C4'-P-C4' energy: -113.769 flat angles P-C4'-P energy: -80.934 tors. eta vs tors. theta energy: -24.567 Dist. restrs. and SS energy: -163.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1198.632861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.632861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.778548 (E_RNA) where: Base-Base interactions energy: -629.340 where: short stacking energy: -275.396 Base-Backbone interact. energy: 2.666 local terms energy: -387.104527 where: bonds (distance) C4'-P energy: -88.538 bonds (distance) P-C4' energy: -126.217 flat angles C4'-P-C4' energy: -82.854 flat angles P-C4'-P energy: -65.126 tors. eta vs tors. theta energy: -24.370 Dist. restrs. and SS energy: -184.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -2522.219693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.219693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.786880 (E_RNA) where: Base-Base interactions energy: -1534.165 where: short stacking energy: -778.854 Base-Backbone interact. energy: -3.852 local terms energy: -815.769866 where: bonds (distance) C4'-P energy: -137.124 bonds (distance) P-C4' energy: -140.955 flat angles C4'-P-C4' energy: -170.588 flat angles P-C4'-P energy: -127.876 tors. eta vs tors. theta energy: -239.227 Dist. restrs. and SS energy: -168.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -2393.805063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.805063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.135738 (E_RNA) where: Base-Base interactions energy: -1462.716 where: short stacking energy: -695.334 Base-Backbone interact. energy: -2.301 local terms energy: -758.118843 where: bonds (distance) C4'-P energy: -141.296 bonds (distance) P-C4' energy: -130.228 flat angles C4'-P-C4' energy: -157.980 flat angles P-C4'-P energy: -112.422 tors. eta vs tors. theta energy: -216.193 Dist. restrs. and SS energy: -170.669 (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: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -2332.695081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.695081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.609471 (E_RNA) where: Base-Base interactions energy: -1399.852 where: short stacking energy: -663.228 Base-Backbone interact. energy: -2.432 local terms energy: -761.325426 where: bonds (distance) C4'-P energy: -133.303 bonds (distance) P-C4' energy: -144.998 flat angles C4'-P-C4' energy: -155.635 flat angles P-C4'-P energy: -120.150 tors. eta vs tors. theta energy: -207.240 Dist. restrs. and SS energy: -169.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -2188.505732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.505732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.188232 (E_RNA) where: Base-Base interactions energy: -1329.314 where: short stacking energy: -617.999 Base-Backbone interact. energy: -1.339 local terms energy: -678.536107 where: bonds (distance) C4'-P energy: -105.341 bonds (distance) P-C4' energy: -129.750 flat angles C4'-P-C4' energy: -153.377 flat angles P-C4'-P energy: -99.992 tors. eta vs tors. theta energy: -190.076 Dist. restrs. and SS energy: -179.318 (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: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1987.728203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.728203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.767434 (E_RNA) where: Base-Base interactions energy: -1196.840 where: short stacking energy: -540.999 Base-Backbone interact. energy: -2.686 local terms energy: -625.242077 where: bonds (distance) C4'-P energy: -111.419 bonds (distance) P-C4' energy: -133.330 flat angles C4'-P-C4' energy: -135.747 flat angles P-C4'-P energy: -89.568 tors. eta vs tors. theta energy: -155.178 Dist. restrs. and SS energy: -162.961 (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: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1663.809196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.809196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.768581 (E_RNA) where: Base-Base interactions energy: -941.127 where: short stacking energy: -450.067 Base-Backbone interact. energy: 1.007 local terms energy: -548.648157 where: bonds (distance) C4'-P energy: -117.311 bonds (distance) P-C4' energy: -120.107 flat angles C4'-P-C4' energy: -123.308 flat angles P-C4'-P energy: -80.198 tors. eta vs tors. theta energy: -107.723 Dist. restrs. and SS energy: -175.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1607.005358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.005358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.838307 (E_RNA) where: Base-Base interactions energy: -854.905 where: short stacking energy: -365.618 Base-Backbone interact. energy: 0.324 local terms energy: -567.257965 where: bonds (distance) C4'-P energy: -130.539 bonds (distance) P-C4' energy: -136.521 flat angles C4'-P-C4' energy: -129.530 flat angles P-C4'-P energy: -84.390 tors. eta vs tors. theta energy: -86.277 Dist. restrs. and SS energy: -185.167 (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: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1512.067264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.067264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.269827 (E_RNA) where: Base-Base interactions energy: -813.114 where: short stacking energy: -368.047 Base-Backbone interact. energy: 0.203 local terms energy: -521.358841 where: bonds (distance) C4'-P energy: -101.945 bonds (distance) P-C4' energy: -133.318 flat angles C4'-P-C4' energy: -126.117 flat angles P-C4'-P energy: -76.370 tors. eta vs tors. theta energy: -83.609 Dist. restrs. and SS energy: -177.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1292.461061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.461061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.745457 (E_RNA) where: Base-Base interactions energy: -694.048 where: short stacking energy: -322.090 Base-Backbone interact. energy: 7.691 local terms energy: -434.388000 where: bonds (distance) C4'-P energy: -120.078 bonds (distance) P-C4' energy: -105.117 flat angles C4'-P-C4' energy: -110.737 flat angles P-C4'-P energy: -59.105 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: -171.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1210.780725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.780725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.539079 (E_RNA) where: Base-Base interactions energy: -596.658 where: short stacking energy: -275.937 Base-Backbone interact. energy: -1.883 local terms energy: -428.998059 where: bonds (distance) C4'-P energy: -108.415 bonds (distance) P-C4' energy: -99.624 flat angles C4'-P-C4' energy: -108.331 flat angles P-C4'-P energy: -78.571 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: -183.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -2466.789778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.789778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.880232 (E_RNA) where: Base-Base interactions energy: -1506.756 where: short stacking energy: -713.767 Base-Backbone interact. energy: -2.741 local terms energy: -789.383736 where: bonds (distance) C4'-P energy: -151.941 bonds (distance) P-C4' energy: -135.408 flat angles C4'-P-C4' energy: -173.870 flat angles P-C4'-P energy: -107.780 tors. eta vs tors. theta energy: -220.386 Dist. restrs. and SS energy: -167.910 (S_DIST_RNA) chem. 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: -2408.328273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.328273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.297773 (E_RNA) where: Base-Base interactions energy: -1465.990 where: short stacking energy: -694.852 Base-Backbone interact. energy: -0.914 local terms energy: -763.393516 where: bonds (distance) C4'-P energy: -148.963 bonds (distance) P-C4' energy: -143.182 flat angles C4'-P-C4' energy: -155.161 flat angles P-C4'-P energy: -104.186 tors. eta vs tors. theta energy: -211.901 Dist. restrs. and SS energy: -178.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -2255.052661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.052661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.236972 (E_RNA) where: Base-Base interactions energy: -1389.394 where: short stacking energy: -657.782 Base-Backbone interact. energy: -2.336 local terms energy: -695.507246 where: bonds (distance) C4'-P energy: -142.020 bonds (distance) P-C4' energy: -122.598 flat angles C4'-P-C4' energy: -159.877 flat angles P-C4'-P energy: -89.457 tors. eta vs tors. theta energy: -181.556 Dist. restrs. and SS energy: -167.816 (S_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: 463 Temperature: 1.050000 Total energy: -2126.255577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.255577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.463545 (E_RNA) where: Base-Base interactions energy: -1307.006 where: short stacking energy: -595.432 Base-Backbone interact. energy: -3.431 local terms energy: -636.026814 where: bonds (distance) C4'-P energy: -124.044 bonds (distance) P-C4' energy: -127.102 flat angles C4'-P-C4' energy: -145.424 flat angles P-C4'-P energy: -81.170 tors. eta vs tors. theta energy: -158.286 Dist. restrs. and SS energy: -179.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1957.618023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.618023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.712706 (E_RNA) where: Base-Base interactions energy: -1146.879 where: short stacking energy: -495.426 Base-Backbone interact. energy: 0.979 local terms energy: -640.812408 where: bonds (distance) C4'-P energy: -115.329 bonds (distance) P-C4' energy: -133.602 flat angles C4'-P-C4' energy: -144.726 flat angles P-C4'-P energy: -99.788 tors. eta vs tors. theta energy: -147.368 Dist. restrs. and SS energy: -170.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1643.565430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.565430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.307774 (E_RNA) where: Base-Base interactions energy: -866.786 where: short stacking energy: -402.231 Base-Backbone interact. energy: -5.121 local terms energy: -593.400313 where: bonds (distance) C4'-P energy: -131.643 bonds (distance) P-C4' energy: -134.315 flat angles C4'-P-C4' energy: -139.371 flat angles P-C4'-P energy: -87.787 tors. eta vs tors. theta energy: -100.285 Dist. restrs. and SS energy: -178.258 (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: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1600.299556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.299556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.971934 (E_RNA) where: Base-Base interactions energy: -875.487 where: short stacking energy: -426.458 Base-Backbone interact. energy: -4.871 local terms energy: -547.613999 where: bonds (distance) C4'-P energy: -119.596 bonds (distance) P-C4' energy: -119.850 flat angles C4'-P-C4' energy: -139.986 flat angles P-C4'-P energy: -69.032 tors. eta vs tors. theta energy: -99.150 Dist. restrs. and SS energy: -172.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1517.758111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.758111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.277532 (E_RNA) where: Base-Base interactions energy: -818.568 where: short stacking energy: -377.981 Base-Backbone interact. energy: -0.689 local terms energy: -508.020273 where: bonds (distance) C4'-P energy: -124.665 bonds (distance) P-C4' energy: -105.170 flat angles C4'-P-C4' energy: -123.211 flat angles P-C4'-P energy: -76.446 tors. eta vs tors. theta energy: -78.529 Dist. restrs. and SS energy: -190.481 (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: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1338.868328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.868328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.415749 (E_RNA) where: Base-Base interactions energy: -689.268 where: short stacking energy: -321.181 Base-Backbone interact. energy: -1.900 local terms energy: -485.247870 where: bonds (distance) C4'-P energy: -109.463 bonds (distance) P-C4' energy: -119.913 flat angles C4'-P-C4' energy: -125.688 flat angles P-C4'-P energy: -74.330 tors. eta vs tors. theta energy: -55.855 Dist. restrs. and SS energy: -162.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1212.175822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.175822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.952345 (E_RNA) where: Base-Base interactions energy: -615.111 where: short stacking energy: -294.938 Base-Backbone interact. energy: -4.464 local terms energy: -412.377231 where: bonds (distance) C4'-P energy: -117.480 bonds (distance) P-C4' energy: -126.549 flat angles C4'-P-C4' energy: -103.073 flat angles P-C4'-P energy: -51.942 tors. eta vs tors. theta energy: -13.334 Dist. restrs. and SS energy: -180.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -2464.614687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.614687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.504322 (E_RNA) where: Base-Base interactions energy: -1470.325 where: short stacking energy: -730.611 Base-Backbone interact. energy: 1.785 local terms energy: -824.964444 where: bonds (distance) C4'-P energy: -148.631 bonds (distance) P-C4' energy: -159.129 flat angles C4'-P-C4' energy: -170.349 flat angles P-C4'-P energy: -107.758 tors. eta vs tors. theta energy: -239.097 Dist. restrs. and SS energy: -171.110 (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: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -2444.782349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.782349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.168495 (E_RNA) where: Base-Base interactions energy: -1507.184 where: short stacking energy: -724.372 Base-Backbone interact. energy: -2.681 local terms energy: -764.303538 where: bonds (distance) C4'-P energy: -150.526 bonds (distance) P-C4' energy: -136.032 flat angles C4'-P-C4' energy: -152.598 flat angles P-C4'-P energy: -111.377 tors. eta vs tors. theta energy: -213.770 Dist. restrs. and SS energy: -170.614 (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: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -2283.426779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.426779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.421343 (E_RNA) where: Base-Base interactions energy: -1393.293 where: short stacking energy: -630.379 Base-Backbone interact. energy: 3.714 local terms energy: -725.843098 where: bonds (distance) C4'-P energy: -125.127 bonds (distance) P-C4' energy: -141.228 flat angles C4'-P-C4' energy: -155.379 flat angles P-C4'-P energy: -108.759 tors. eta vs tors. theta energy: -195.350 Dist. restrs. and SS energy: -168.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -2156.514815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.514815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.308189 (E_RNA) where: Base-Base interactions energy: -1286.789 where: short stacking energy: -617.841 Base-Backbone interact. energy: -2.584 local terms energy: -684.935408 where: bonds (distance) C4'-P energy: -131.655 bonds (distance) P-C4' energy: -134.792 flat angles C4'-P-C4' energy: -158.431 flat angles P-C4'-P energy: -90.649 tors. eta vs tors. theta energy: -169.409 Dist. restrs. and SS energy: -182.207 (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: 464 Temperature: 1.100000 Total energy: -2051.599919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.599919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.018308 (E_RNA) where: Base-Base interactions energy: -1222.464 where: short stacking energy: -565.031 Base-Backbone interact. energy: -2.542 local terms energy: -652.012381 where: bonds (distance) C4'-P energy: -128.316 bonds (distance) P-C4' energy: -133.087 flat angles C4'-P-C4' energy: -137.534 flat angles P-C4'-P energy: -94.035 tors. eta vs tors. theta energy: -159.041 Dist. restrs. and SS energy: -174.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1626.045525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.045525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.408459 (E_RNA) where: Base-Base interactions energy: -883.981 where: short stacking energy: -407.863 Base-Backbone interact. energy: 2.737 local terms energy: -563.165110 where: bonds (distance) C4'-P energy: -125.058 bonds (distance) P-C4' energy: -133.102 flat angles C4'-P-C4' energy: -129.283 flat angles P-C4'-P energy: -84.760 tors. eta vs tors. theta energy: -90.962 Dist. restrs. and SS energy: -181.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1540.728571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.728571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.049449 (E_RNA) where: Base-Base interactions energy: -819.248 where: short stacking energy: -356.742 Base-Backbone interact. energy: 0.282 local terms energy: -541.083431 where: bonds (distance) C4'-P energy: -123.770 bonds (distance) P-C4' energy: -118.682 flat angles C4'-P-C4' energy: -130.188 flat angles P-C4'-P energy: -99.693 tors. eta vs tors. theta energy: -68.751 Dist. restrs. and SS energy: -180.679 (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: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1491.138813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.138813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.367876 (E_RNA) where: Base-Base interactions energy: -789.016 where: short stacking energy: -346.191 Base-Backbone interact. energy: 0.334 local terms energy: -509.686017 where: bonds (distance) C4'-P energy: -138.532 bonds (distance) P-C4' energy: -106.960 flat angles C4'-P-C4' energy: -120.921 flat angles P-C4'-P energy: -80.145 tors. eta vs tors. theta energy: -63.128 Dist. restrs. and SS energy: -192.771 (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: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1271.002562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.002562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.418517 (E_RNA) where: Base-Base interactions energy: -656.971 where: short stacking energy: -300.611 Base-Backbone interact. energy: 3.261 local terms energy: -445.709223 where: bonds (distance) C4'-P energy: -119.702 bonds (distance) P-C4' energy: -143.944 flat angles C4'-P-C4' energy: -89.837 flat angles P-C4'-P energy: -71.941 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: -171.584 (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: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1194.765544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.765544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.239680 (E_RNA) where: Base-Base interactions energy: -613.961 where: short stacking energy: -270.701 Base-Backbone interact. energy: -2.466 local terms energy: -400.813277 where: bonds (distance) C4'-P energy: -108.335 bonds (distance) P-C4' energy: -121.781 flat angles C4'-P-C4' energy: -108.684 flat angles P-C4'-P energy: -48.241 tors. eta vs tors. theta energy: -13.772 Dist. restrs. and SS energy: -177.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -2525.102674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.102674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.074881 (E_RNA) where: Base-Base interactions energy: -1526.891 where: short stacking energy: -750.522 Base-Backbone interact. energy: -0.440 local terms energy: -825.743906 where: bonds (distance) C4'-P energy: -142.986 bonds (distance) P-C4' energy: -160.818 flat angles C4'-P-C4' energy: -160.122 flat angles P-C4'-P energy: -121.808 tors. eta vs tors. theta energy: -240.010 Dist. restrs. and SS energy: -172.028 (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: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -2368.715668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.715668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.253261 (E_RNA) where: Base-Base interactions energy: -1446.103 where: short stacking energy: -656.059 Base-Backbone interact. energy: -2.185 local terms energy: -753.965031 where: bonds (distance) C4'-P energy: -138.410 bonds (distance) P-C4' energy: -138.035 flat angles C4'-P-C4' energy: -165.258 flat angles P-C4'-P energy: -118.893 tors. eta vs tors. theta energy: -193.368 Dist. restrs. and SS energy: -166.462 (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: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -2255.460066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.460066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.530511 (E_RNA) where: Base-Base interactions energy: -1355.856 where: short stacking energy: -668.916 Base-Backbone interact. energy: 3.774 local terms energy: -739.448723 where: bonds (distance) C4'-P energy: -138.032 bonds (distance) P-C4' energy: -128.435 flat angles C4'-P-C4' energy: -164.579 flat angles P-C4'-P energy: -104.955 tors. eta vs tors. theta energy: -203.448 Dist. restrs. and SS energy: -163.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -2135.618631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.618631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.880560 (E_RNA) where: Base-Base interactions energy: -1276.673 where: short stacking energy: -589.194 Base-Backbone interact. energy: -3.199 local terms energy: -675.009006 where: bonds (distance) C4'-P energy: -124.653 bonds (distance) P-C4' energy: -154.307 flat angles C4'-P-C4' energy: -155.928 flat angles P-C4'-P energy: -70.186 tors. eta vs tors. theta energy: -169.935 Dist. restrs. and SS energy: -180.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -2002.349883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.349883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.005800 (E_RNA) where: Base-Base interactions energy: -1155.373 where: short stacking energy: -498.573 Base-Backbone interact. energy: -2.855 local terms energy: -675.777089 where: bonds (distance) C4'-P energy: -136.291 bonds (distance) P-C4' energy: -141.643 flat angles C4'-P-C4' energy: -143.263 flat angles P-C4'-P energy: -108.559 tors. eta vs tors. theta energy: -146.021 Dist. restrs. and SS energy: -168.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1687.983025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.983025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.986759 (E_RNA) where: Base-Base interactions energy: -955.272 where: short stacking energy: -436.925 Base-Backbone interact. energy: 5.588 local terms energy: -564.302645 where: bonds (distance) C4'-P energy: -125.788 bonds (distance) P-C4' energy: -120.248 flat angles C4'-P-C4' energy: -124.199 flat angles P-C4'-P energy: -93.638 tors. eta vs tors. theta energy: -100.430 Dist. restrs. and SS energy: -173.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1542.472350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.472350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.231000 (E_RNA) where: Base-Base interactions energy: -853.614 where: short stacking energy: -398.353 Base-Backbone interact. energy: 0.693 local terms energy: -513.309795 where: bonds (distance) C4'-P energy: -143.572 bonds (distance) P-C4' energy: -119.844 flat angles C4'-P-C4' energy: -116.637 flat angles P-C4'-P energy: -69.051 tors. eta vs tors. theta energy: -64.206 Dist. restrs. and SS energy: -176.241 (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: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1440.948802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.948802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.970468 (E_RNA) where: Base-Base interactions energy: -764.925 where: short stacking energy: -353.760 Base-Backbone interact. energy: 1.388 local terms energy: -490.433174 where: bonds (distance) C4'-P energy: -122.500 bonds (distance) P-C4' energy: -125.886 flat angles C4'-P-C4' energy: -132.049 flat angles P-C4'-P energy: -54.798 tors. eta vs tors. theta energy: -55.200 Dist. restrs. and SS energy: -186.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1254.535221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.535221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.013634 (E_RNA) where: Base-Base interactions energy: -609.008 where: short stacking energy: -286.280 Base-Backbone interact. energy: -0.089 local terms energy: -478.916437 where: bonds (distance) C4'-P energy: -116.464 bonds (distance) P-C4' energy: -135.410 flat angles C4'-P-C4' energy: -93.915 flat angles P-C4'-P energy: -84.770 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: -166.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1228.312212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.312212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.131954 (E_RNA) where: Base-Base interactions energy: -635.636 where: short stacking energy: -290.632 Base-Backbone interact. energy: 11.610 local terms energy: -430.105348 where: bonds (distance) C4'-P energy: -120.672 bonds (distance) P-C4' energy: -112.101 flat angles C4'-P-C4' energy: -96.874 flat angles P-C4'-P energy: -59.638 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: -174.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -2518.088654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.088654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.283173 (E_RNA) where: Base-Base interactions energy: -1549.106 where: short stacking energy: -772.334 Base-Backbone interact. energy: -1.510 local terms energy: -794.666560 where: bonds (distance) C4'-P energy: -134.774 bonds (distance) P-C4' energy: -135.527 flat angles C4'-P-C4' energy: -176.390 flat angles P-C4'-P energy: -109.314 tors. eta vs tors. theta energy: -238.661 Dist. restrs. and SS energy: -172.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -2358.742241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.742241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.036670 (E_RNA) where: Base-Base interactions energy: -1442.607 where: short stacking energy: -632.865 Base-Backbone interact. energy: -0.371 local terms energy: -742.058110 where: bonds (distance) C4'-P energy: -143.356 bonds (distance) P-C4' energy: -147.568 flat angles C4'-P-C4' energy: -161.468 flat angles P-C4'-P energy: -97.447 tors. eta vs tors. theta energy: -192.218 Dist. restrs. and SS energy: -173.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -2279.638651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.638651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.892266 (E_RNA) where: Base-Base interactions energy: -1384.365 where: short stacking energy: -625.743 Base-Backbone interact. energy: -4.510 local terms energy: -721.017310 where: bonds (distance) C4'-P energy: -121.786 bonds (distance) P-C4' energy: -154.582 flat angles C4'-P-C4' energy: -147.669 flat angles P-C4'-P energy: -101.210 tors. eta vs tors. theta energy: -195.770 Dist. restrs. and SS energy: -169.746 (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: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -2135.922383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.922383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.357339 (E_RNA) where: Base-Base interactions energy: -1271.039 where: short stacking energy: -582.814 Base-Backbone interact. energy: 1.534 local terms energy: -683.852142 where: bonds (distance) C4'-P energy: -111.589 bonds (distance) P-C4' energy: -134.463 flat angles C4'-P-C4' energy: -148.948 flat angles P-C4'-P energy: -113.460 tors. eta vs tors. theta energy: -175.392 Dist. restrs. and SS energy: -182.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1985.347819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.347819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.209166 (E_RNA) where: Base-Base interactions energy: -1151.080 where: short stacking energy: -503.671 Base-Backbone interact. energy: 0.839 local terms energy: -663.968153 where: bonds (distance) C4'-P energy: -136.565 bonds (distance) P-C4' energy: -135.411 flat angles C4'-P-C4' energy: -154.021 flat angles P-C4'-P energy: -99.821 tors. eta vs tors. theta energy: -138.150 Dist. restrs. and SS energy: -171.139 (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: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1700.944310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.944310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.732088 (E_RNA) where: Base-Base interactions energy: -948.721 where: short stacking energy: -434.294 Base-Backbone interact. energy: -1.188 local terms energy: -572.822618 where: bonds (distance) C4'-P energy: -125.749 bonds (distance) P-C4' energy: -119.358 flat angles C4'-P-C4' energy: -147.024 flat angles P-C4'-P energy: -84.893 tors. eta vs tors. theta energy: -95.799 Dist. restrs. and SS energy: -178.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1597.511934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.511934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.725693 (E_RNA) where: Base-Base interactions energy: -870.137 where: short stacking energy: -403.569 Base-Backbone interact. energy: 1.171 local terms energy: -553.759749 where: bonds (distance) C4'-P energy: -110.429 bonds (distance) P-C4' energy: -126.969 flat angles C4'-P-C4' energy: -140.092 flat angles P-C4'-P energy: -81.682 tors. eta vs tors. theta energy: -94.587 Dist. restrs. and SS energy: -174.786 (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: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1524.644766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.644766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.453260 (E_RNA) where: Base-Base interactions energy: -801.821 where: short stacking energy: -358.559 Base-Backbone interact. energy: -0.866 local terms energy: -535.765573 where: bonds (distance) C4'-P energy: -142.293 bonds (distance) P-C4' energy: -138.885 flat angles C4'-P-C4' energy: -119.903 flat angles P-C4'-P energy: -66.517 tors. eta vs tors. theta energy: -68.167 Dist. restrs. and SS energy: -186.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1260.519622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.519622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.619884 (E_RNA) where: Base-Base interactions energy: -619.616 where: short stacking energy: -302.060 Base-Backbone interact. energy: -0.081 local terms energy: -490.923212 where: bonds (distance) C4'-P energy: -113.206 bonds (distance) P-C4' energy: -124.623 flat angles C4'-P-C4' energy: -122.266 flat angles P-C4'-P energy: -74.806 tors. eta vs tors. theta energy: -56.022 Dist. restrs. and SS energy: -149.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1179.232504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.232504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.150534 (E_RNA) where: Base-Base interactions energy: -594.127 where: short stacking energy: -270.270 Base-Backbone interact. energy: 1.206 local terms energy: -397.229555 where: bonds (distance) C4'-P energy: -101.763 bonds (distance) P-C4' energy: -113.298 flat angles C4'-P-C4' energy: -85.756 flat angles P-C4'-P energy: -75.182 tors. eta vs tors. theta energy: -21.230 Dist. restrs. and SS energy: -189.082 (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: 467 Temperature: 0.900000 Total energy: -2466.387140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.387140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.579660 (E_RNA) where: Base-Base interactions energy: -1484.569 where: short stacking energy: -718.448 Base-Backbone interact. energy: -3.291 local terms energy: -804.719060 where: bonds (distance) C4'-P energy: -147.932 bonds (distance) P-C4' energy: -153.516 flat angles C4'-P-C4' energy: -168.446 flat angles P-C4'-P energy: -110.719 tors. eta vs tors. theta energy: -224.106 Dist. restrs. and SS energy: -173.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -2414.128942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.128942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.512246 (E_RNA) where: Base-Base interactions energy: -1484.768 where: short stacking energy: -686.260 Base-Backbone interact. energy: -0.092 local terms energy: -756.652075 where: bonds (distance) C4'-P energy: -135.032 bonds (distance) P-C4' energy: -135.113 flat angles C4'-P-C4' energy: -165.335 flat angles P-C4'-P energy: -107.811 tors. eta vs tors. theta energy: -213.362 Dist. restrs. and SS energy: -172.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -2230.743780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.743780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.068184 (E_RNA) where: Base-Base interactions energy: -1329.022 where: short stacking energy: -623.470 Base-Backbone interact. energy: -1.630 local terms energy: -727.415680 where: bonds (distance) C4'-P energy: -126.339 bonds (distance) P-C4' energy: -149.873 flat angles C4'-P-C4' energy: -154.106 flat angles P-C4'-P energy: -122.447 tors. eta vs tors. theta energy: -174.650 Dist. restrs. and SS energy: -172.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -2154.482238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.482238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.274495 (E_RNA) where: Base-Base interactions energy: -1282.511 where: short stacking energy: -596.794 Base-Backbone interact. energy: 0.464 local terms energy: -683.227018 where: bonds (distance) C4'-P energy: -144.870 bonds (distance) P-C4' energy: -113.166 flat angles C4'-P-C4' energy: -147.458 flat angles P-C4'-P energy: -104.500 tors. eta vs tors. theta energy: -173.232 Dist. restrs. and SS energy: -189.208 (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: 467 Temperature: 1.100000 Total energy: -1934.934944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.934944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.671735 (E_RNA) where: Base-Base interactions energy: -1132.060 where: short stacking energy: -510.227 Base-Backbone interact. energy: 0.051 local terms energy: -629.663045 where: bonds (distance) C4'-P energy: -134.404 bonds (distance) P-C4' energy: -122.079 flat angles C4'-P-C4' energy: -127.555 flat angles P-C4'-P energy: -91.511 tors. eta vs tors. theta energy: -154.114 Dist. restrs. and SS energy: -173.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1691.469970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.469970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.858827 (E_RNA) where: Base-Base interactions energy: -958.269 where: short stacking energy: -435.986 Base-Backbone interact. energy: -1.853 local terms energy: -555.736496 where: bonds (distance) C4'-P energy: -116.196 bonds (distance) P-C4' energy: -136.699 flat angles C4'-P-C4' energy: -126.141 flat angles P-C4'-P energy: -62.981 tors. eta vs tors. theta energy: -113.721 Dist. restrs. and SS energy: -175.611 (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: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1588.819818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.819818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.111607 (E_RNA) where: Base-Base interactions energy: -898.314 where: short stacking energy: -419.801 Base-Backbone interact. energy: 1.133 local terms energy: -520.930326 where: bonds (distance) C4'-P energy: -116.064 bonds (distance) P-C4' energy: -106.314 flat angles C4'-P-C4' energy: -131.542 flat angles P-C4'-P energy: -91.238 tors. eta vs tors. theta energy: -75.773 Dist. restrs. and SS energy: -170.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1522.478432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.478432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.863640 (E_RNA) where: Base-Base interactions energy: -830.194 where: short stacking energy: -378.462 Base-Backbone interact. energy: -3.363 local terms energy: -495.307272 where: bonds (distance) C4'-P energy: -113.481 bonds (distance) P-C4' energy: -134.186 flat angles C4'-P-C4' energy: -104.563 flat angles P-C4'-P energy: -70.616 tors. eta vs tors. theta energy: -72.461 Dist. restrs. and SS energy: -193.615 (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: 467 Temperature: 1.300000 Total energy: -1306.706941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.706941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.806964 (E_RNA) where: Base-Base interactions energy: -683.751 where: short stacking energy: -314.822 Base-Backbone interact. energy: -4.154 local terms energy: -461.901764 where: bonds (distance) C4'-P energy: -124.082 bonds (distance) P-C4' energy: -118.378 flat angles C4'-P-C4' energy: -104.369 flat angles P-C4'-P energy: -69.331 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: -156.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1192.970080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.970080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.447829 (E_RNA) where: Base-Base interactions energy: -610.056 where: short stacking energy: -266.625 Base-Backbone interact. energy: 6.949 local terms energy: -406.341456 where: bonds (distance) C4'-P energy: -85.597 bonds (distance) P-C4' energy: -123.277 flat angles C4'-P-C4' energy: -107.053 flat angles P-C4'-P energy: -67.181 tors. eta vs tors. theta energy: -23.233 Dist. restrs. and SS energy: -183.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -2480.372404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.372404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.568039 (E_RNA) where: Base-Base interactions energy: -1501.187 where: short stacking energy: -726.609 Base-Backbone interact. energy: -1.592 local terms energy: -803.789282 where: bonds (distance) C4'-P energy: -149.560 bonds (distance) P-C4' energy: -138.397 flat angles C4'-P-C4' energy: -174.414 flat angles P-C4'-P energy: -111.310 tors. eta vs tors. theta energy: -230.109 Dist. restrs. and SS energy: -173.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -2387.414418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.414418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.392310 (E_RNA) where: Base-Base interactions energy: -1448.019 where: short stacking energy: -684.859 Base-Backbone interact. energy: -1.032 local terms energy: -764.341978 where: bonds (distance) C4'-P energy: -141.826 bonds (distance) P-C4' energy: -148.790 flat angles C4'-P-C4' energy: -162.201 flat angles P-C4'-P energy: -103.140 tors. eta vs tors. theta energy: -208.386 Dist. restrs. and SS energy: -174.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -2307.723574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.723574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.304035 (E_RNA) where: Base-Base interactions energy: -1382.484 where: short stacking energy: -668.722 Base-Backbone interact. energy: -3.272 local terms energy: -754.548231 where: bonds (distance) C4'-P energy: -130.653 bonds (distance) P-C4' energy: -149.280 flat angles C4'-P-C4' energy: -153.469 flat angles P-C4'-P energy: -110.995 tors. eta vs tors. theta energy: -210.150 Dist. restrs. and SS energy: -167.420 (S_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: 468 Temperature: 1.050000 Total energy: -2145.564534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.564534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.617444 (E_RNA) where: Base-Base interactions energy: -1275.718 where: short stacking energy: -591.201 Base-Backbone interact. energy: -1.287 local terms energy: -693.612752 where: bonds (distance) C4'-P energy: -138.531 bonds (distance) P-C4' energy: -144.910 flat angles C4'-P-C4' energy: -150.968 flat angles P-C4'-P energy: -92.632 tors. eta vs tors. theta energy: -166.572 Dist. restrs. and SS energy: -174.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1928.124733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.124733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.433215 (E_RNA) where: Base-Base interactions energy: -1126.236 where: short stacking energy: -533.693 Base-Backbone interact. energy: -2.375 local terms energy: -619.821739 where: bonds (distance) C4'-P energy: -128.004 bonds (distance) P-C4' energy: -142.336 flat angles C4'-P-C4' energy: -112.961 flat angles P-C4'-P energy: -89.717 tors. eta vs tors. theta energy: -146.804 Dist. restrs. and SS energy: -179.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1654.767914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.767914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.835753 (E_RNA) where: Base-Base interactions energy: -909.200 where: short stacking energy: -440.937 Base-Backbone interact. energy: -0.599 local terms energy: -571.036766 where: bonds (distance) C4'-P energy: -126.965 bonds (distance) P-C4' energy: -139.768 flat angles C4'-P-C4' energy: -133.535 flat angles P-C4'-P energy: -68.349 tors. eta vs tors. theta energy: -102.420 Dist. restrs. and SS energy: -173.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1600.664587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.664587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.659081 (E_RNA) where: Base-Base interactions energy: -890.469 where: short stacking energy: -398.067 Base-Backbone interact. energy: -2.046 local terms energy: -536.144231 where: bonds (distance) C4'-P energy: -116.801 bonds (distance) P-C4' energy: -128.874 flat angles C4'-P-C4' energy: -120.561 flat angles P-C4'-P energy: -77.904 tors. eta vs tors. theta energy: -92.005 Dist. restrs. and SS energy: -172.006 (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: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1487.858437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.858437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.546368 (E_RNA) where: Base-Base interactions energy: -812.335 where: short stacking energy: -380.346 Base-Backbone interact. energy: -0.968 local terms energy: -504.243600 where: bonds (distance) C4'-P energy: -116.204 bonds (distance) P-C4' energy: -118.655 flat angles C4'-P-C4' energy: -136.338 flat angles P-C4'-P energy: -69.392 tors. eta vs tors. theta energy: -63.655 Dist. restrs. and SS energy: -170.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1266.458904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.458904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.586075 (E_RNA) where: Base-Base interactions energy: -670.930 where: short stacking energy: -297.964 Base-Backbone interact. energy: 1.503 local terms energy: -434.159304 where: bonds (distance) C4'-P energy: -109.272 bonds (distance) P-C4' energy: -127.349 flat angles C4'-P-C4' energy: -106.658 flat angles P-C4'-P energy: -69.357 tors. eta vs tors. theta energy: -21.524 Dist. restrs. and SS energy: -162.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1232.572903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.572903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.775016 (E_RNA) where: Base-Base interactions energy: -617.170 where: short stacking energy: -279.170 Base-Backbone interact. energy: 1.549 local terms energy: -446.154587 where: bonds (distance) C4'-P energy: -123.986 bonds (distance) P-C4' energy: -130.474 flat angles C4'-P-C4' energy: -92.253 flat angles P-C4'-P energy: -69.210 tors. eta vs tors. theta energy: -30.231 Dist. restrs. and SS energy: -170.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -2515.818741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.818741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.760931 (E_RNA) where: Base-Base interactions energy: -1533.441 where: short stacking energy: -763.810 Base-Backbone interact. energy: -2.296 local terms energy: -810.023837 where: bonds (distance) C4'-P energy: -142.402 bonds (distance) P-C4' energy: -157.875 flat angles C4'-P-C4' energy: -170.790 flat angles P-C4'-P energy: -105.253 tors. eta vs tors. theta energy: -233.704 Dist. restrs. and SS energy: -170.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -2296.831818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.831818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.846670 (E_RNA) where: Base-Base interactions energy: -1355.518 where: short stacking energy: -676.355 Base-Backbone interact. energy: -2.698 local terms energy: -764.630166 where: bonds (distance) C4'-P energy: -140.446 bonds (distance) P-C4' energy: -139.694 flat angles C4'-P-C4' energy: -162.584 flat angles P-C4'-P energy: -116.291 tors. eta vs tors. theta energy: -205.616 Dist. restrs. and SS energy: -173.985 (S_DIST_RNA) chem. 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: -2300.213542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.213542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.260132 (E_RNA) where: Base-Base interactions energy: -1393.551 where: short stacking energy: -644.509 Base-Backbone interact. energy: -0.474 local terms energy: -738.235045 where: bonds (distance) C4'-P energy: -128.416 bonds (distance) P-C4' energy: -146.973 flat angles C4'-P-C4' energy: -150.400 flat angles P-C4'-P energy: -106.796 tors. eta vs tors. theta energy: -205.650 Dist. restrs. and SS energy: -167.953 (S_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: 469 Temperature: 1.050000 Total energy: -2156.195137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.195137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.055210 (E_RNA) where: Base-Base interactions energy: -1309.804 where: short stacking energy: -604.538 Base-Backbone interact. energy: -0.757 local terms energy: -674.493811 where: bonds (distance) C4'-P energy: -108.406 bonds (distance) P-C4' energy: -131.297 flat angles C4'-P-C4' energy: -163.230 flat angles P-C4'-P energy: -91.899 tors. eta vs tors. theta energy: -179.662 Dist. restrs. and SS energy: -171.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1884.013124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.013124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.952092 (E_RNA) where: Base-Base interactions energy: -1103.183 where: short stacking energy: -508.371 Base-Backbone interact. energy: -0.743 local terms energy: -604.026731 where: bonds (distance) C4'-P energy: -112.598 bonds (distance) P-C4' energy: -136.783 flat angles C4'-P-C4' energy: -123.252 flat angles P-C4'-P energy: -90.949 tors. eta vs tors. theta energy: -140.445 Dist. restrs. and SS energy: -176.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1685.579910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.579910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.148199 (E_RNA) where: Base-Base interactions energy: -908.787 where: short stacking energy: -444.847 Base-Backbone interact. energy: 4.528 local terms energy: -601.888807 where: bonds (distance) C4'-P energy: -128.972 bonds (distance) P-C4' energy: -121.227 flat angles C4'-P-C4' energy: -149.815 flat angles P-C4'-P energy: -83.535 tors. eta vs tors. theta energy: -118.340 Dist. restrs. and SS energy: -179.432 (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: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1604.629924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.629924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.562185 (E_RNA) where: Base-Base interactions energy: -908.166 where: short stacking energy: -418.245 Base-Backbone interact. energy: 0.444 local terms energy: -514.840304 where: bonds (distance) C4'-P energy: -116.650 bonds (distance) P-C4' energy: -113.726 flat angles C4'-P-C4' energy: -125.295 flat angles P-C4'-P energy: -66.017 tors. eta vs tors. theta energy: -93.153 Dist. restrs. and SS energy: -182.068 (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: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1423.498882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.498882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.682928 (E_RNA) where: Base-Base interactions energy: -752.619 where: short stacking energy: -344.899 Base-Backbone interact. energy: 2.018 local terms energy: -486.081853 where: bonds (distance) C4'-P energy: -107.534 bonds (distance) P-C4' energy: -134.440 flat angles C4'-P-C4' energy: -117.793 flat angles P-C4'-P energy: -68.149 tors. eta vs tors. theta energy: -58.167 Dist. restrs. and SS energy: -186.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1314.873723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.873723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.769180 (E_RNA) where: Base-Base interactions energy: -688.576 where: short stacking energy: -308.924 Base-Backbone interact. energy: -0.854 local terms energy: -447.339424 where: bonds (distance) C4'-P energy: -103.569 bonds (distance) P-C4' energy: -123.501 flat angles C4'-P-C4' energy: -120.758 flat angles P-C4'-P energy: -65.091 tors. eta vs tors. theta energy: -34.421 Dist. restrs. and SS energy: -178.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1189.609115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.609115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.891730 (E_RNA) where: Base-Base interactions energy: -596.092 where: short stacking energy: -285.140 Base-Backbone interact. energy: 1.375 local terms energy: -421.174890 where: bonds (distance) C4'-P energy: -102.270 bonds (distance) P-C4' energy: -108.856 flat angles C4'-P-C4' energy: -115.372 flat angles P-C4'-P energy: -60.188 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: -173.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -2488.148747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.148747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.434654 (E_RNA) where: Base-Base interactions energy: -1510.223 where: short stacking energy: -736.437 Base-Backbone interact. energy: -2.146 local terms energy: -807.066245 where: bonds (distance) C4'-P energy: -139.060 bonds (distance) P-C4' energy: -144.338 flat angles C4'-P-C4' energy: -169.494 flat angles P-C4'-P energy: -115.789 tors. eta vs tors. theta energy: -238.386 Dist. restrs. and SS energy: -168.714 (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: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -2331.960124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.960124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.846440 (E_RNA) where: Base-Base interactions energy: -1418.412 where: short stacking energy: -671.359 Base-Backbone interact. energy: -2.627 local terms energy: -745.807776 where: bonds (distance) C4'-P energy: -135.513 bonds (distance) P-C4' energy: -146.665 flat angles C4'-P-C4' energy: -156.772 flat angles P-C4'-P energy: -107.530 tors. eta vs tors. theta energy: -199.328 Dist. restrs. and SS energy: -165.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -2339.642996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.642996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.534534 (E_RNA) where: Base-Base interactions energy: -1451.171 where: short stacking energy: -667.129 Base-Backbone interact. energy: -2.942 local terms energy: -713.421879 where: bonds (distance) C4'-P energy: -149.414 bonds (distance) P-C4' energy: -113.254 flat angles C4'-P-C4' energy: -165.931 flat angles P-C4'-P energy: -82.857 tors. eta vs tors. theta energy: -201.966 Dist. restrs. and SS energy: -172.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -2160.999162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.999162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.416309 (E_RNA) where: Base-Base interactions energy: -1318.694 where: short stacking energy: -604.852 Base-Backbone interact. energy: 2.330 local terms energy: -674.052627 where: bonds (distance) C4'-P energy: -113.752 bonds (distance) P-C4' energy: -137.408 flat angles C4'-P-C4' energy: -154.091 flat angles P-C4'-P energy: -97.212 tors. eta vs tors. theta energy: -171.590 Dist. restrs. and SS energy: -170.583 (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: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1900.942794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.942794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.913529 (E_RNA) where: Base-Base interactions energy: -1101.854 where: short stacking energy: -501.637 Base-Backbone interact. energy: 2.163 local terms energy: -625.222575 where: bonds (distance) C4'-P energy: -114.406 bonds (distance) P-C4' energy: -131.194 flat angles C4'-P-C4' energy: -142.652 flat angles P-C4'-P energy: -100.664 tors. eta vs tors. theta energy: -136.306 Dist. restrs. and SS energy: -176.029 (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: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1651.652886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.652886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.419359 (E_RNA) where: Base-Base interactions energy: -904.715 where: short stacking energy: -412.583 Base-Backbone interact. energy: -1.083 local terms energy: -570.621745 where: bonds (distance) C4'-P energy: -125.257 bonds (distance) P-C4' energy: -135.078 flat angles C4'-P-C4' energy: -122.273 flat angles P-C4'-P energy: -94.532 tors. eta vs tors. theta energy: -93.482 Dist. restrs. and SS energy: -175.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1579.102535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.102535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.388197 (E_RNA) where: Base-Base interactions energy: -834.683 where: short stacking energy: -373.179 Base-Backbone interact. energy: 2.900 local terms energy: -559.605137 where: bonds (distance) C4'-P energy: -136.698 bonds (distance) P-C4' energy: -131.866 flat angles C4'-P-C4' energy: -132.618 flat angles P-C4'-P energy: -93.454 tors. eta vs tors. theta energy: -64.969 Dist. restrs. and SS energy: -187.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1433.225613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.225613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.329677 (E_RNA) where: Base-Base interactions energy: -779.710 where: short stacking energy: -372.145 Base-Backbone interact. energy: -3.216 local terms energy: -470.403423 where: bonds (distance) C4'-P energy: -123.858 bonds (distance) P-C4' energy: -116.465 flat angles C4'-P-C4' energy: -108.066 flat angles P-C4'-P energy: -66.688 tors. eta vs tors. theta energy: -55.326 Dist. restrs. and SS energy: -179.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1281.750032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.750032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.671258 (E_RNA) where: Base-Base interactions energy: -674.563 where: short stacking energy: -311.891 Base-Backbone interact. energy: -3.115 local terms energy: -442.993382 where: bonds (distance) C4'-P energy: -117.016 bonds (distance) P-C4' energy: -121.422 flat angles C4'-P-C4' energy: -99.607 flat angles P-C4'-P energy: -68.498 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: -161.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1166.859125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.859125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.925446 (E_RNA) where: Base-Base interactions energy: -558.774 where: short stacking energy: -263.920 Base-Backbone interact. energy: 3.930 local terms energy: -443.081338 where: bonds (distance) C4'-P energy: -129.354 bonds (distance) P-C4' energy: -109.935 flat angles C4'-P-C4' energy: -113.710 flat angles P-C4'-P energy: -64.681 tors. eta vs tors. theta energy: -25.401 Dist. restrs. and SS energy: -168.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -2518.705111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.705111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.975799 (E_RNA) where: Base-Base interactions energy: -1531.242 where: short stacking energy: -729.379 Base-Backbone interact. energy: -2.587 local terms energy: -812.146461 where: bonds (distance) C4'-P energy: -140.882 bonds (distance) P-C4' energy: -146.279 flat angles C4'-P-C4' energy: -171.837 flat angles P-C4'-P energy: -123.981 tors. eta vs tors. theta energy: -229.167 Dist. restrs. and SS energy: -172.729 (S_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: 471 Temperature: 0.950000 Total energy: -2320.231914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.231914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.237367 (E_RNA) where: Base-Base interactions energy: -1405.540 where: short stacking energy: -674.393 Base-Backbone interact. energy: -1.387 local terms energy: -744.310792 where: bonds (distance) C4'-P energy: -140.648 bonds (distance) P-C4' energy: -132.244 flat angles C4'-P-C4' energy: -165.210 flat angles P-C4'-P energy: -100.276 tors. eta vs tors. theta energy: -205.932 Dist. restrs. and SS energy: -168.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -2340.584901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.584901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.509847 (E_RNA) where: Base-Base interactions energy: -1418.814 where: short stacking energy: -666.342 Base-Backbone interact. energy: -3.077 local terms energy: -739.619120 where: bonds (distance) C4'-P energy: -141.690 bonds (distance) P-C4' energy: -129.168 flat angles C4'-P-C4' energy: -155.089 flat angles P-C4'-P energy: -105.526 tors. eta vs tors. theta energy: -208.147 Dist. restrs. and SS energy: -179.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -2208.897880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.897880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.488283 (E_RNA) where: Base-Base interactions energy: -1332.129 where: short stacking energy: -611.189 Base-Backbone interact. energy: -2.009 local terms energy: -703.350953 where: bonds (distance) C4'-P energy: -139.758 bonds (distance) P-C4' energy: -126.033 flat angles C4'-P-C4' energy: -146.482 flat angles P-C4'-P energy: -109.617 tors. eta vs tors. theta energy: -181.462 Dist. restrs. and SS energy: -171.410 (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: 471 Temperature: 1.100000 Total energy: -1947.998235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.998235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.060562 (E_RNA) where: Base-Base interactions energy: -1163.465 where: short stacking energy: -519.858 Base-Backbone interact. energy: -3.303 local terms energy: -614.292692 where: bonds (distance) C4'-P energy: -139.597 bonds (distance) P-C4' energy: -124.067 flat angles C4'-P-C4' energy: -122.689 flat angles P-C4'-P energy: -85.303 tors. eta vs tors. theta energy: -142.636 Dist. restrs. and SS energy: -166.938 (S_DIST_RNA) chem. 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: -1728.220980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.220980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.200232 (E_RNA) where: Base-Base interactions energy: -946.020 where: short stacking energy: -457.283 Base-Backbone interact. energy: -4.292 local terms energy: -605.888483 where: bonds (distance) C4'-P energy: -118.863 bonds (distance) P-C4' energy: -135.704 flat angles C4'-P-C4' energy: -138.574 flat angles P-C4'-P energy: -88.001 tors. eta vs tors. theta energy: -124.746 Dist. restrs. and SS energy: -172.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1580.857058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.857058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.760440 (E_RNA) where: Base-Base interactions energy: -883.885 where: short stacking energy: -406.333 Base-Backbone interact. energy: 2.427 local terms energy: -538.301903 where: bonds (distance) C4'-P energy: -105.240 bonds (distance) P-C4' energy: -131.901 flat angles C4'-P-C4' energy: -126.446 flat angles P-C4'-P energy: -93.155 tors. eta vs tors. theta energy: -81.560 Dist. restrs. and SS energy: -161.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1437.345793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.345793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.069710 (E_RNA) where: Base-Base interactions energy: -769.078 where: short stacking energy: -371.249 Base-Backbone interact. energy: 1.227 local terms energy: -485.218698 where: bonds (distance) C4'-P energy: -119.591 bonds (distance) P-C4' energy: -115.000 flat angles C4'-P-C4' energy: -116.765 flat angles P-C4'-P energy: -70.651 tors. eta vs tors. theta energy: -63.212 Dist. restrs. and SS energy: -184.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1321.026727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.026727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.181679 (E_RNA) where: Base-Base interactions energy: -661.023 where: short stacking energy: -309.762 Base-Backbone interact. energy: 1.600 local terms energy: -482.758784 where: bonds (distance) C4'-P energy: -117.147 bonds (distance) P-C4' energy: -123.026 flat angles C4'-P-C4' energy: -114.935 flat angles P-C4'-P energy: -78.410 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: -178.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1166.473188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.473188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.928480 (E_RNA) where: Base-Base interactions energy: -623.386 where: short stacking energy: -286.718 Base-Backbone interact. energy: -2.255 local terms energy: -381.287994 where: bonds (distance) C4'-P energy: -99.694 bonds (distance) P-C4' energy: -109.008 flat angles C4'-P-C4' energy: -80.702 flat angles P-C4'-P energy: -61.056 tors. eta vs tors. theta energy: -30.827 Dist. restrs. and SS energy: -159.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -2511.980677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.980677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.209316 (E_RNA) where: Base-Base interactions energy: -1518.324 where: short stacking energy: -750.912 Base-Backbone interact. energy: -2.017 local terms energy: -818.868605 where: bonds (distance) C4'-P energy: -143.939 bonds (distance) P-C4' energy: -159.791 flat angles C4'-P-C4' energy: -163.354 flat angles P-C4'-P energy: -110.689 tors. eta vs tors. theta energy: -241.095 Dist. restrs. and SS energy: -172.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -2358.100405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.100405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.710661 (E_RNA) where: Base-Base interactions energy: -1436.827 where: short stacking energy: -677.041 Base-Backbone interact. energy: -3.669 local terms energy: -742.215180 where: bonds (distance) C4'-P energy: -128.279 bonds (distance) P-C4' energy: -143.817 flat angles C4'-P-C4' energy: -157.769 flat angles P-C4'-P energy: -116.807 tors. eta vs tors. theta energy: -195.543 Dist. restrs. and SS energy: -175.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -2323.148927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.148927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.156601 (E_RNA) where: Base-Base interactions energy: -1417.254 where: short stacking energy: -669.889 Base-Backbone interact. energy: -2.767 local terms energy: -726.135293 where: bonds (distance) C4'-P energy: -127.509 bonds (distance) P-C4' energy: -127.818 flat angles C4'-P-C4' energy: -155.190 flat angles P-C4'-P energy: -109.679 tors. eta vs tors. theta energy: -205.940 Dist. restrs. and SS energy: -176.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -2207.354228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.354228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.950808 (E_RNA) where: Base-Base interactions energy: -1319.643 where: short stacking energy: -624.609 Base-Backbone interact. energy: 1.060 local terms energy: -718.368166 where: bonds (distance) C4'-P energy: -143.155 bonds (distance) P-C4' energy: -142.217 flat angles C4'-P-C4' energy: -163.893 flat angles P-C4'-P energy: -89.052 tors. eta vs tors. theta energy: -180.051 Dist. restrs. and SS energy: -170.403 (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: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1922.911308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.911308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.686783 (E_RNA) where: Base-Base interactions energy: -1115.363 where: short stacking energy: -498.248 Base-Backbone interact. energy: -2.157 local terms energy: -626.166626 where: bonds (distance) C4'-P energy: -134.483 bonds (distance) P-C4' energy: -132.637 flat angles C4'-P-C4' energy: -143.029 flat angles P-C4'-P energy: -94.492 tors. eta vs tors. theta energy: -121.526 Dist. restrs. and SS energy: -179.225 (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: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1752.134927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.134927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.680356 (E_RNA) where: Base-Base interactions energy: -974.244 where: short stacking energy: -461.489 Base-Backbone interact. energy: 1.447 local terms energy: -593.884003 where: bonds (distance) C4'-P energy: -134.301 bonds (distance) P-C4' energy: -124.833 flat angles C4'-P-C4' energy: -126.820 flat angles P-C4'-P energy: -86.898 tors. eta vs tors. theta energy: -121.032 Dist. restrs. and SS energy: -185.455 (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: 472 Temperature: 1.200000 Total energy: -1575.160660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.160660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.627525 (E_RNA) where: Base-Base interactions energy: -874.129 where: short stacking energy: -411.662 Base-Backbone interact. energy: 2.776 local terms energy: -528.274691 where: bonds (distance) C4'-P energy: -124.123 bonds (distance) P-C4' energy: -126.092 flat angles C4'-P-C4' energy: -124.324 flat angles P-C4'-P energy: -65.486 tors. eta vs tors. theta energy: -88.249 Dist. restrs. and SS energy: -175.533 (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: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1490.722010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.722010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.186639 (E_RNA) where: Base-Base interactions energy: -776.144 where: short stacking energy: -367.967 Base-Backbone interact. energy: 5.153 local terms energy: -536.196469 where: bonds (distance) C4'-P energy: -117.406 bonds (distance) P-C4' energy: -135.415 flat angles C4'-P-C4' energy: -119.347 flat angles P-C4'-P energy: -96.035 tors. eta vs tors. theta energy: -67.993 Dist. restrs. and SS energy: -183.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1309.528093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.528093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.223214 (E_RNA) where: Base-Base interactions energy: -719.398 where: short stacking energy: -302.512 Base-Backbone interact. energy: 1.890 local terms energy: -414.715250 where: bonds (distance) C4'-P energy: -104.861 bonds (distance) P-C4' energy: -104.708 flat angles C4'-P-C4' energy: -105.568 flat angles P-C4'-P energy: -68.551 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: -177.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1175.368153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.368153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.939023 (E_RNA) where: Base-Base interactions energy: -557.498 where: short stacking energy: -253.007 Base-Backbone interact. energy: -1.681 local terms energy: -426.760490 where: bonds (distance) C4'-P energy: -109.483 bonds (distance) P-C4' energy: -134.369 flat angles C4'-P-C4' energy: -93.437 flat angles P-C4'-P energy: -68.635 tors. eta vs tors. theta energy: -20.837 Dist. restrs. and SS energy: -189.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -2513.680673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.680673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.176587 (E_RNA) where: Base-Base interactions energy: -1542.687 where: short stacking energy: -740.977 Base-Backbone interact. energy: -0.892 local terms energy: -798.597572 where: bonds (distance) C4'-P energy: -148.667 bonds (distance) P-C4' energy: -152.935 flat angles C4'-P-C4' energy: -168.926 flat angles P-C4'-P energy: -99.433 tors. eta vs tors. theta energy: -228.636 Dist. restrs. and SS energy: -171.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -2329.465515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.465515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.495438 (E_RNA) where: Base-Base interactions energy: -1395.913 where: short stacking energy: -654.246 Base-Backbone interact. energy: -4.752 local terms energy: -752.830659 where: bonds (distance) C4'-P energy: -145.759 bonds (distance) P-C4' energy: -140.149 flat angles C4'-P-C4' energy: -165.554 flat angles P-C4'-P energy: -101.512 tors. eta vs tors. theta energy: -199.857 Dist. restrs. and SS energy: -175.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -2336.266053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.266053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.970197 (E_RNA) where: Base-Base interactions energy: -1395.521 where: short stacking energy: -651.353 Base-Backbone interact. energy: -0.824 local terms energy: -764.625312 where: bonds (distance) C4'-P energy: -141.703 bonds (distance) P-C4' energy: -160.579 flat angles C4'-P-C4' energy: -155.644 flat angles P-C4'-P energy: -109.345 tors. eta vs tors. theta energy: -197.355 Dist. restrs. and SS energy: -175.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -2182.381676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.381676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.347376 (E_RNA) where: Base-Base interactions energy: -1317.748 where: short stacking energy: -613.492 Base-Backbone interact. energy: -2.736 local terms energy: -687.863029 where: bonds (distance) C4'-P energy: -130.609 bonds (distance) P-C4' energy: -129.263 flat angles C4'-P-C4' energy: -148.871 flat angles P-C4'-P energy: -102.590 tors. eta vs tors. theta energy: -176.531 Dist. restrs. and SS energy: -174.034 (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: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1948.447640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.447640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.977688 (E_RNA) where: Base-Base interactions energy: -1132.347 where: short stacking energy: -517.103 Base-Backbone interact. energy: 3.793 local terms energy: -646.423899 where: bonds (distance) C4'-P energy: -120.344 bonds (distance) P-C4' energy: -126.652 flat angles C4'-P-C4' energy: -146.623 flat angles P-C4'-P energy: -111.872 tors. eta vs tors. theta energy: -140.934 Dist. restrs. and SS energy: -173.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1686.240788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.240788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.620498 (E_RNA) where: Base-Base interactions energy: -939.553 where: short stacking energy: -444.383 Base-Backbone interact. energy: -0.419 local terms energy: -575.647776 where: bonds (distance) C4'-P energy: -119.129 bonds (distance) P-C4' energy: -123.216 flat angles C4'-P-C4' energy: -147.039 flat angles P-C4'-P energy: -82.935 tors. eta vs tors. theta energy: -103.329 Dist. restrs. and SS energy: -170.620 (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: 473 Temperature: 1.200000 Total energy: -1603.382371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.382371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.155575 (E_RNA) where: Base-Base interactions energy: -868.246 where: short stacking energy: -404.383 Base-Backbone interact. energy: -0.413 local terms energy: -558.497174 where: bonds (distance) C4'-P energy: -119.750 bonds (distance) P-C4' energy: -137.927 flat angles C4'-P-C4' energy: -130.816 flat angles P-C4'-P energy: -78.118 tors. eta vs tors. theta energy: -91.886 Dist. restrs. and SS energy: -176.227 (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: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1500.032280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.032280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.771912 (E_RNA) where: Base-Base interactions energy: -823.452 where: short stacking energy: -371.321 Base-Backbone interact. energy: 1.424 local terms energy: -500.743618 where: bonds (distance) C4'-P energy: -132.130 bonds (distance) P-C4' energy: -112.530 flat angles C4'-P-C4' energy: -124.913 flat angles P-C4'-P energy: -62.110 tors. eta vs tors. theta energy: -69.060 Dist. restrs. and SS energy: -177.260 (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: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1300.374759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.374759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.659714 (E_RNA) where: Base-Base interactions energy: -659.600 where: short stacking energy: -326.074 Base-Backbone interact. energy: -0.292 local terms energy: -466.767788 where: bonds (distance) C4'-P energy: -116.397 bonds (distance) P-C4' energy: -107.658 flat angles C4'-P-C4' energy: -119.749 flat angles P-C4'-P energy: -71.269 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: -173.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1179.402471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.402471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.854133 (E_RNA) where: Base-Base interactions energy: -577.670 where: short stacking energy: -275.775 Base-Backbone interact. energy: 9.178 local terms energy: -423.362790 where: bonds (distance) C4'-P energy: -105.603 bonds (distance) P-C4' energy: -124.214 flat angles C4'-P-C4' energy: -135.392 flat angles P-C4'-P energy: -62.530 tors. eta vs tors. theta energy: 4.376 Dist. restrs. and SS energy: -187.548 (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: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -2490.805330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.805330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.845368 (E_RNA) where: Base-Base interactions energy: -1522.327 where: short stacking energy: -749.640 Base-Backbone interact. energy: -2.933 local terms energy: -793.585344 where: bonds (distance) C4'-P energy: -135.779 bonds (distance) P-C4' energy: -146.676 flat angles C4'-P-C4' energy: -170.532 flat angles P-C4'-P energy: -114.000 tors. eta vs tors. theta energy: -226.598 Dist. restrs. and SS energy: -171.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -2338.221453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.221453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.287882 (E_RNA) where: Base-Base interactions energy: -1392.153 where: short stacking energy: -662.625 Base-Backbone interact. energy: -1.330 local terms energy: -771.804403 where: bonds (distance) C4'-P energy: -152.217 bonds (distance) P-C4' energy: -147.055 flat angles C4'-P-C4' energy: -157.156 flat angles P-C4'-P energy: -105.331 tors. eta vs tors. theta energy: -210.044 Dist. restrs. and SS energy: -172.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -2323.147081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.147081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.942803 (E_RNA) where: Base-Base interactions energy: -1396.314 where: short stacking energy: -671.651 Base-Backbone interact. energy: -0.043 local terms energy: -751.585965 where: bonds (distance) C4'-P energy: -129.649 bonds (distance) P-C4' energy: -137.411 flat angles C4'-P-C4' energy: -157.057 flat angles P-C4'-P energy: -116.138 tors. eta vs tors. theta energy: -211.331 Dist. restrs. and SS energy: -175.204 (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: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -2207.481620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.481620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.311845 (E_RNA) where: Base-Base interactions energy: -1327.288 where: short stacking energy: -611.592 Base-Backbone interact. energy: 0.716 local terms energy: -711.740011 where: bonds (distance) C4'-P energy: -132.813 bonds (distance) P-C4' energy: -133.991 flat angles C4'-P-C4' energy: -155.129 flat angles P-C4'-P energy: -104.139 tors. eta vs tors. theta energy: -185.669 Dist. restrs. and SS energy: -169.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1954.841969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.841969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.926697 (E_RNA) where: Base-Base interactions energy: -1131.012 where: short stacking energy: -516.041 Base-Backbone interact. energy: 0.103 local terms energy: -647.018291 where: bonds (distance) C4'-P energy: -118.248 bonds (distance) P-C4' energy: -130.831 flat angles C4'-P-C4' energy: -147.635 flat angles P-C4'-P energy: -95.476 tors. eta vs tors. theta energy: -154.828 Dist. restrs. and SS energy: -176.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1689.445110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.445110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.875430 (E_RNA) where: Base-Base interactions energy: -937.382 where: short stacking energy: -440.469 Base-Backbone interact. energy: -0.696 local terms energy: -583.797427 where: bonds (distance) C4'-P energy: -134.974 bonds (distance) P-C4' energy: -123.847 flat angles C4'-P-C4' energy: -120.108 flat angles P-C4'-P energy: -98.967 tors. eta vs tors. theta energy: -105.901 Dist. restrs. and SS energy: -167.570 (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: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1619.434370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.434370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.048329 (E_RNA) where: Base-Base interactions energy: -881.984 where: short stacking energy: -412.603 Base-Backbone interact. energy: -1.852 local terms energy: -564.212257 where: bonds (distance) C4'-P energy: -130.123 bonds (distance) P-C4' energy: -141.682 flat angles C4'-P-C4' energy: -116.957 flat angles P-C4'-P energy: -79.553 tors. eta vs tors. theta energy: -95.898 Dist. restrs. and SS energy: -171.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1445.114991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.114991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.608095 (E_RNA) where: Base-Base interactions energy: -742.554 where: short stacking energy: -350.637 Base-Backbone interact. energy: -0.026 local terms energy: -519.027782 where: bonds (distance) C4'-P energy: -131.262 bonds (distance) P-C4' energy: -134.011 flat angles C4'-P-C4' energy: -120.388 flat angles P-C4'-P energy: -71.552 tors. eta vs tors. theta energy: -61.815 Dist. restrs. and SS energy: -183.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1295.989087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.989087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.926002 (E_RNA) where: Base-Base interactions energy: -684.025 where: short stacking energy: -321.626 Base-Backbone interact. energy: 5.637 local terms energy: -450.538377 where: bonds (distance) C4'-P energy: -120.864 bonds (distance) P-C4' energy: -118.881 flat angles C4'-P-C4' energy: -93.933 flat angles P-C4'-P energy: -74.780 tors. eta vs tors. theta energy: -42.079 Dist. restrs. and SS energy: -167.063 (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: 474 Temperature: 1.350000 Total energy: -1204.100185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.100185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.928917 (E_RNA) where: Base-Base interactions energy: -609.192 where: short stacking energy: -279.696 Base-Backbone interact. energy: 2.623 local terms energy: -420.359512 where: bonds (distance) C4'-P energy: -126.393 bonds (distance) P-C4' energy: -105.453 flat angles C4'-P-C4' energy: -102.862 flat angles P-C4'-P energy: -54.363 tors. eta vs tors. theta energy: -31.290 Dist. restrs. and SS energy: -177.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -2519.795997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.795997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.450827 (E_RNA) where: Base-Base interactions energy: -1537.903 where: short stacking energy: -770.359 Base-Backbone interact. energy: -0.699 local terms energy: -806.848885 where: bonds (distance) C4'-P energy: -136.571 bonds (distance) P-C4' energy: -145.904 flat angles C4'-P-C4' energy: -171.975 flat angles P-C4'-P energy: -113.891 tors. eta vs tors. theta energy: -238.507 Dist. restrs. and SS energy: -174.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -2349.116057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.116057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.638957 (E_RNA) where: Base-Base interactions energy: -1435.091 where: short stacking energy: -641.522 Base-Backbone interact. energy: -4.953 local terms energy: -738.595431 where: bonds (distance) C4'-P energy: -142.889 bonds (distance) P-C4' energy: -155.065 flat angles C4'-P-C4' energy: -153.663 flat angles P-C4'-P energy: -94.490 tors. eta vs tors. theta energy: -192.488 Dist. restrs. and SS energy: -170.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -2340.632667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.632667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.054370 (E_RNA) where: Base-Base interactions energy: -1395.895 where: short stacking energy: -662.379 Base-Backbone interact. energy: -1.242 local terms energy: -771.916998 where: bonds (distance) C4'-P energy: -142.413 bonds (distance) P-C4' energy: -135.502 flat angles C4'-P-C4' energy: -170.554 flat angles P-C4'-P energy: -112.016 tors. eta vs tors. theta energy: -211.432 Dist. restrs. and SS energy: -171.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -2197.868097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.868097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.918839 (E_RNA) where: Base-Base interactions energy: -1330.368 where: short stacking energy: -608.276 Base-Backbone interact. energy: 0.803 local terms energy: -695.354802 where: bonds (distance) C4'-P energy: -142.912 bonds (distance) P-C4' energy: -119.051 flat angles C4'-P-C4' energy: -158.844 flat angles P-C4'-P energy: -105.863 tors. eta vs tors. theta energy: -168.685 Dist. restrs. and SS energy: -172.949 (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: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1946.958154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.958154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.789724 (E_RNA) where: Base-Base interactions energy: -1149.969 where: short stacking energy: -560.301 Base-Backbone interact. energy: -2.416 local terms energy: -627.404568 where: bonds (distance) C4'-P energy: -123.769 bonds (distance) P-C4' energy: -119.365 flat angles C4'-P-C4' energy: -143.334 flat angles P-C4'-P energy: -93.959 tors. eta vs tors. theta energy: -146.977 Dist. restrs. and SS energy: -167.168 (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: 475 Temperature: 1.150000 Total energy: -1664.910210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.910210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.259920 (E_RNA) where: Base-Base interactions energy: -944.937 where: short stacking energy: -423.072 Base-Backbone interact. energy: 0.300 local terms energy: -541.623686 where: bonds (distance) C4'-P energy: -113.682 bonds (distance) P-C4' energy: -129.011 flat angles C4'-P-C4' energy: -122.868 flat angles P-C4'-P energy: -79.007 tors. eta vs tors. theta energy: -97.056 Dist. restrs. and SS energy: -178.650 (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: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1567.374468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.374468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.638240 (E_RNA) where: Base-Base interactions energy: -846.153 where: short stacking energy: -396.645 Base-Backbone interact. energy: 1.414 local terms energy: -534.899393 where: bonds (distance) C4'-P energy: -122.937 bonds (distance) P-C4' energy: -125.390 flat angles C4'-P-C4' energy: -127.892 flat angles P-C4'-P energy: -76.046 tors. eta vs tors. theta energy: -82.634 Dist. restrs. and SS energy: -187.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1468.090230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.090230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.291374 (E_RNA) where: Base-Base interactions energy: -801.976 where: short stacking energy: -375.382 Base-Backbone interact. energy: 3.707 local terms energy: -497.022843 where: bonds (distance) C4'-P energy: -118.219 bonds (distance) P-C4' energy: -107.076 flat angles C4'-P-C4' energy: -130.477 flat angles P-C4'-P energy: -80.280 tors. eta vs tors. theta energy: -60.971 Dist. restrs. and SS energy: -172.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1253.581273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.581273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.510207 (E_RNA) where: Base-Base interactions energy: -635.315 where: short stacking energy: -297.798 Base-Backbone interact. energy: -0.473 local terms energy: -444.721779 where: bonds (distance) C4'-P energy: -110.107 bonds (distance) P-C4' energy: -116.687 flat angles C4'-P-C4' energy: -104.396 flat angles P-C4'-P energy: -71.944 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: -173.071 (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: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1179.190899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.190899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.051691 (E_RNA) where: Base-Base interactions energy: -570.814 where: short stacking energy: -260.996 Base-Backbone interact. energy: -1.639 local terms energy: -429.599064 where: bonds (distance) C4'-P energy: -108.503 bonds (distance) P-C4' energy: -117.027 flat angles C4'-P-C4' energy: -109.607 flat angles P-C4'-P energy: -73.667 tors. eta vs tors. theta energy: -20.794 Dist. restrs. and SS energy: -177.139 (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: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -2519.039007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.039007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.900500 (E_RNA) where: Base-Base interactions energy: -1529.172 where: short stacking energy: -747.670 Base-Backbone interact. energy: -3.399 local terms energy: -809.329610 where: bonds (distance) C4'-P energy: -150.883 bonds (distance) P-C4' energy: -139.507 flat angles C4'-P-C4' energy: -171.085 flat angles P-C4'-P energy: -104.170 tors. eta vs tors. theta energy: -243.685 Dist. restrs. and SS energy: -177.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -2357.146538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.146538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.880375 (E_RNA) where: Base-Base interactions energy: -1421.340 where: short stacking energy: -667.750 Base-Backbone interact. energy: -1.198 local terms energy: -761.342469 where: bonds (distance) C4'-P energy: -123.629 bonds (distance) P-C4' energy: -140.646 flat angles C4'-P-C4' energy: -163.361 flat angles P-C4'-P energy: -126.020 tors. eta vs tors. theta energy: -207.687 Dist. restrs. and SS energy: -173.266 (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: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -2348.124232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.124232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.447065 (E_RNA) where: Base-Base interactions energy: -1428.140 where: short stacking energy: -658.363 Base-Backbone interact. energy: -2.503 local terms energy: -753.803607 where: bonds (distance) C4'-P energy: -153.467 bonds (distance) P-C4' energy: -137.011 flat angles C4'-P-C4' energy: -152.851 flat angles P-C4'-P energy: -103.269 tors. eta vs tors. theta energy: -207.206 Dist. restrs. and SS energy: -163.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -2226.184662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.184662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.343729 (E_RNA) where: Base-Base interactions energy: -1335.025 where: short stacking energy: -639.952 Base-Backbone interact. energy: -0.652 local terms energy: -712.666229 where: bonds (distance) C4'-P energy: -135.560 bonds (distance) P-C4' energy: -139.514 flat angles C4'-P-C4' energy: -152.070 flat angles P-C4'-P energy: -93.123 tors. eta vs tors. theta energy: -192.399 Dist. restrs. and SS energy: -177.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1926.277033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.277033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.652236 (E_RNA) where: Base-Base interactions energy: -1118.738 where: short stacking energy: -497.176 Base-Backbone interact. energy: 4.665 local terms energy: -636.579215 where: bonds (distance) C4'-P energy: -104.786 bonds (distance) P-C4' energy: -151.911 flat angles C4'-P-C4' energy: -144.884 flat angles P-C4'-P energy: -100.566 tors. eta vs tors. theta energy: -134.432 Dist. restrs. and SS energy: -175.625 (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: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1726.576082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.576082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.294811 (E_RNA) where: Base-Base interactions energy: -986.858 where: short stacking energy: -459.483 Base-Backbone interact. energy: -2.764 local terms energy: -561.672148 where: bonds (distance) C4'-P energy: -126.233 bonds (distance) P-C4' energy: -110.276 flat angles C4'-P-C4' energy: -143.142 flat angles P-C4'-P energy: -81.745 tors. eta vs tors. theta energy: -100.277 Dist. restrs. and SS energy: -175.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1540.052746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.052746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.710345 (E_RNA) where: Base-Base interactions energy: -841.764 where: short stacking energy: -375.541 Base-Backbone interact. energy: -0.315 local terms energy: -526.631363 where: bonds (distance) C4'-P energy: -105.933 bonds (distance) P-C4' energy: -120.994 flat angles C4'-P-C4' energy: -131.868 flat angles P-C4'-P energy: -87.896 tors. eta vs tors. theta energy: -79.941 Dist. restrs. and SS energy: -171.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1482.955836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.955836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.973886 (E_RNA) where: Base-Base interactions energy: -794.571 where: short stacking energy: -367.891 Base-Backbone interact. energy: -1.491 local terms energy: -512.912059 where: bonds (distance) C4'-P energy: -114.683 bonds (distance) P-C4' energy: -117.972 flat angles C4'-P-C4' energy: -131.361 flat angles P-C4'-P energy: -71.593 tors. eta vs tors. theta energy: -77.304 Dist. restrs. and SS energy: -173.982 (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: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1268.684711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.684711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.882587 (E_RNA) where: Base-Base interactions energy: -643.326 where: short stacking energy: -297.925 Base-Backbone interact. energy: 0.458 local terms energy: -446.015155 where: bonds (distance) C4'-P energy: -113.467 bonds (distance) P-C4' energy: -117.628 flat angles C4'-P-C4' energy: -118.026 flat angles P-C4'-P energy: -70.337 tors. eta vs tors. theta energy: -26.556 Dist. restrs. and SS energy: -179.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1199.789344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.789344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.792410 (E_RNA) where: Base-Base interactions energy: -596.685 where: short stacking energy: -277.436 Base-Backbone interact. energy: -1.424 local terms energy: -427.683126 where: bonds (distance) C4'-P energy: -109.032 bonds (distance) P-C4' energy: -120.847 flat angles C4'-P-C4' energy: -97.743 flat angles P-C4'-P energy: -63.106 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: -173.997 (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: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -2516.364510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.364510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.981750 (E_RNA) where: Base-Base interactions energy: -1513.960 where: short stacking energy: -719.539 Base-Backbone interact. energy: 0.445 local terms energy: -824.466194 where: bonds (distance) C4'-P energy: -143.798 bonds (distance) P-C4' energy: -155.427 flat angles C4'-P-C4' energy: -169.189 flat angles P-C4'-P energy: -115.782 tors. eta vs tors. theta energy: -240.271 Dist. restrs. and SS energy: -178.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -2403.783374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.783374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.934863 (E_RNA) where: Base-Base interactions energy: -1454.907 where: short stacking energy: -669.038 Base-Backbone interact. energy: -1.970 local terms energy: -773.057008 where: bonds (distance) C4'-P energy: -136.513 bonds (distance) P-C4' energy: -148.677 flat angles C4'-P-C4' energy: -159.879 flat angles P-C4'-P energy: -111.152 tors. eta vs tors. theta energy: -216.836 Dist. restrs. and SS energy: -173.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -2366.620691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.620691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.718077 (E_RNA) where: Base-Base interactions energy: -1439.880 where: short stacking energy: -661.316 Base-Backbone interact. energy: -4.039 local terms energy: -752.799083 where: bonds (distance) C4'-P energy: -140.709 bonds (distance) P-C4' energy: -146.127 flat angles C4'-P-C4' energy: -160.395 flat angles P-C4'-P energy: -111.034 tors. eta vs tors. theta energy: -194.534 Dist. restrs. and SS energy: -169.903 (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: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -2221.048169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.048169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.941057 (E_RNA) where: Base-Base interactions energy: -1358.948 where: short stacking energy: -640.191 Base-Backbone interact. energy: -2.750 local terms energy: -702.243775 where: bonds (distance) C4'-P energy: -136.618 bonds (distance) P-C4' energy: -137.032 flat angles C4'-P-C4' energy: -144.967 flat angles P-C4'-P energy: -95.168 tors. eta vs tors. theta energy: -188.458 Dist. restrs. and SS energy: -157.107 (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: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1922.899690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.899690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.067025 (E_RNA) where: Base-Base interactions energy: -1142.129 where: short stacking energy: -523.221 Base-Backbone interact. energy: -0.139 local terms energy: -600.799482 where: bonds (distance) C4'-P energy: -123.066 bonds (distance) P-C4' energy: -130.233 flat angles C4'-P-C4' energy: -136.593 flat angles P-C4'-P energy: -87.576 tors. eta vs tors. theta energy: -123.332 Dist. restrs. and SS energy: -179.833 (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: 477 Temperature: 1.150000 Total energy: -1677.723825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.723825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.424468 (E_RNA) where: Base-Base interactions energy: -932.478 where: short stacking energy: -445.008 Base-Backbone interact. energy: -0.831 local terms energy: -566.115408 where: bonds (distance) C4'-P energy: -121.065 bonds (distance) P-C4' energy: -136.548 flat angles C4'-P-C4' energy: -131.032 flat angles P-C4'-P energy: -72.529 tors. eta vs tors. theta energy: -104.941 Dist. restrs. and SS energy: -178.299 (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: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1553.802451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.802451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.112706 (E_RNA) where: Base-Base interactions energy: -831.581 where: short stacking energy: -409.660 Base-Backbone interact. energy: -0.454 local terms energy: -536.077616 where: bonds (distance) C4'-P energy: -104.405 bonds (distance) P-C4' energy: -130.506 flat angles C4'-P-C4' energy: -120.459 flat angles P-C4'-P energy: -94.491 tors. eta vs tors. theta energy: -86.217 Dist. restrs. and SS energy: -185.690 (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: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1445.225447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.225447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.196142 (E_RNA) where: Base-Base interactions energy: -801.344 where: short stacking energy: -378.790 Base-Backbone interact. energy: 9.821 local terms energy: -476.672593 where: bonds (distance) C4'-P energy: -91.355 bonds (distance) P-C4' energy: -109.196 flat angles C4'-P-C4' energy: -118.702 flat angles P-C4'-P energy: -84.679 tors. eta vs tors. theta energy: -72.741 Dist. restrs. and SS energy: -177.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1300.141972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.141972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.091492 (E_RNA) where: Base-Base interactions energy: -655.488 where: short stacking energy: -304.056 Base-Backbone interact. energy: 6.304 local terms energy: -471.907078 where: bonds (distance) C4'-P energy: -121.901 bonds (distance) P-C4' energy: -132.162 flat angles C4'-P-C4' energy: -97.039 flat angles P-C4'-P energy: -55.836 tors. eta vs tors. theta energy: -64.968 Dist. restrs. and SS energy: -179.050 (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: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1238.045938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.045938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.313890 (E_RNA) where: Base-Base interactions energy: -643.810 where: short stacking energy: -293.515 Base-Backbone interact. energy: 1.867 local terms energy: -422.371253 where: bonds (distance) C4'-P energy: -107.698 bonds (distance) P-C4' energy: -128.959 flat angles C4'-P-C4' energy: -98.241 flat angles P-C4'-P energy: -50.375 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: -173.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -2516.688231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.688231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.875260 (E_RNA) where: Base-Base interactions energy: -1518.926 where: short stacking energy: -754.205 Base-Backbone interact. energy: -1.801 local terms energy: -824.148428 where: bonds (distance) C4'-P energy: -157.558 bonds (distance) P-C4' energy: -153.125 flat angles C4'-P-C4' energy: -166.310 flat angles P-C4'-P energy: -112.060 tors. eta vs tors. theta energy: -235.096 Dist. restrs. and SS energy: -171.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -2455.414057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.414057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.754499 (E_RNA) where: Base-Base interactions energy: -1501.218 where: short stacking energy: -696.907 Base-Backbone interact. energy: 2.385 local terms energy: -782.920625 where: bonds (distance) C4'-P energy: -133.283 bonds (distance) P-C4' energy: -154.958 flat angles C4'-P-C4' energy: -160.805 flat angles P-C4'-P energy: -118.793 tors. eta vs tors. theta energy: -215.081 Dist. restrs. and SS energy: -173.660 (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: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -2278.088569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.088569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.670447 (E_RNA) where: Base-Base interactions energy: -1381.572 where: short stacking energy: -646.680 Base-Backbone interact. energy: -0.447 local terms energy: -729.650951 where: bonds (distance) C4'-P energy: -134.535 bonds (distance) P-C4' energy: -146.140 flat angles C4'-P-C4' energy: -160.313 flat angles P-C4'-P energy: -103.479 tors. eta vs tors. theta energy: -185.184 Dist. restrs. and SS energy: -166.418 (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: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -2197.013687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.013687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.737453 (E_RNA) where: Base-Base interactions energy: -1318.369 where: short stacking energy: -607.689 Base-Backbone interact. energy: -4.405 local terms energy: -700.964216 where: bonds (distance) C4'-P energy: -132.979 bonds (distance) P-C4' energy: -136.759 flat angles C4'-P-C4' energy: -154.165 flat angles P-C4'-P energy: -98.290 tors. eta vs tors. theta energy: -178.772 Dist. restrs. and SS energy: -173.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1959.697858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.697858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.611521 (E_RNA) where: Base-Base interactions energy: -1159.503 where: short stacking energy: -526.391 Base-Backbone interact. energy: 0.358 local terms energy: -629.465895 where: bonds (distance) C4'-P energy: -135.198 bonds (distance) P-C4' energy: -122.557 flat angles C4'-P-C4' energy: -131.212 flat angles P-C4'-P energy: -99.602 tors. eta vs tors. theta energy: -140.897 Dist. restrs. and SS energy: -171.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1767.595124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.595124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.333872 (E_RNA) where: Base-Base interactions energy: -1014.395 where: short stacking energy: -450.954 Base-Backbone interact. energy: -4.500 local terms energy: -571.438385 where: bonds (distance) C4'-P energy: -136.714 bonds (distance) P-C4' energy: -122.249 flat angles C4'-P-C4' energy: -128.867 flat angles P-C4'-P energy: -73.802 tors. eta vs tors. theta energy: -109.807 Dist. restrs. and SS energy: -177.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1505.507225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.507225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.243177 (E_RNA) where: Base-Base interactions energy: -842.927 where: short stacking energy: -393.864 Base-Backbone interact. energy: -4.577 local terms energy: -477.739492 where: bonds (distance) C4'-P energy: -111.844 bonds (distance) P-C4' energy: -113.954 flat angles C4'-P-C4' energy: -126.398 flat angles P-C4'-P energy: -66.886 tors. eta vs tors. theta energy: -58.658 Dist. restrs. and SS energy: -180.264 (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: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1437.852951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.852951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.982219 (E_RNA) where: Base-Base interactions energy: -773.969 where: short stacking energy: -351.463 Base-Backbone interact. energy: -1.863 local terms energy: -481.149876 where: bonds (distance) C4'-P energy: -105.810 bonds (distance) P-C4' energy: -127.421 flat angles C4'-P-C4' energy: -123.209 flat angles P-C4'-P energy: -61.721 tors. eta vs tors. theta energy: -62.989 Dist. restrs. and SS energy: -180.871 (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: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1271.515768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.515768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.112464 (E_RNA) where: Base-Base interactions energy: -668.167 where: short stacking energy: -335.035 Base-Backbone interact. energy: 2.063 local terms energy: -419.008550 where: bonds (distance) C4'-P energy: -103.250 bonds (distance) P-C4' energy: -102.139 flat angles C4'-P-C4' energy: -113.797 flat angles P-C4'-P energy: -58.502 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: -186.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1219.152885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.152885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.124863 (E_RNA) where: Base-Base interactions energy: -613.705 where: short stacking energy: -259.219 Base-Backbone interact. energy: -3.085 local terms energy: -423.334839 where: bonds (distance) C4'-P energy: -109.789 bonds (distance) P-C4' energy: -126.726 flat angles C4'-P-C4' energy: -106.360 flat angles P-C4'-P energy: -53.131 tors. eta vs tors. theta energy: -27.329 Dist. restrs. and SS energy: -179.028 (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: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -2505.934031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.934031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.732665 (E_RNA) where: Base-Base interactions energy: -1521.294 where: short stacking energy: -749.365 Base-Backbone interact. energy: -2.077 local terms energy: -804.361554 where: bonds (distance) C4'-P energy: -140.287 bonds (distance) P-C4' energy: -146.689 flat angles C4'-P-C4' energy: -175.023 flat angles P-C4'-P energy: -108.943 tors. eta vs tors. theta energy: -233.419 Dist. restrs. and SS energy: -178.201 (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: 479 Temperature: 0.950000 Total energy: -2403.621616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.621616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.726122 (E_RNA) where: Base-Base interactions energy: -1489.051 where: short stacking energy: -691.476 Base-Backbone interact. energy: -1.273 local terms energy: -743.401563 where: bonds (distance) C4'-P energy: -137.472 bonds (distance) P-C4' energy: -133.883 flat angles C4'-P-C4' energy: -158.586 flat angles P-C4'-P energy: -103.200 tors. eta vs tors. theta energy: -210.261 Dist. restrs. and SS energy: -169.895 (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: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -2272.067692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.067692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.479148 (E_RNA) where: Base-Base interactions energy: -1374.005 where: short stacking energy: -634.255 Base-Backbone interact. energy: 0.962 local terms energy: -734.436679 where: bonds (distance) C4'-P energy: -138.111 bonds (distance) P-C4' energy: -146.304 flat angles C4'-P-C4' energy: -157.069 flat angles P-C4'-P energy: -112.328 tors. eta vs tors. theta energy: -180.625 Dist. restrs. and SS energy: -164.589 (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: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -2177.013490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.013490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.409040 (E_RNA) where: Base-Base interactions energy: -1301.014 where: short stacking energy: -616.944 Base-Backbone interact. energy: 0.615 local terms energy: -713.010621 where: bonds (distance) C4'-P energy: -124.324 bonds (distance) P-C4' energy: -151.497 flat angles C4'-P-C4' energy: -151.241 flat angles P-C4'-P energy: -96.433 tors. eta vs tors. theta energy: -189.516 Dist. restrs. and SS energy: -163.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1980.915476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.915476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.302889 (E_RNA) where: Base-Base interactions energy: -1139.938 where: short stacking energy: -513.338 Base-Backbone interact. energy: -1.387 local terms energy: -655.977167 where: bonds (distance) C4'-P energy: -128.834 bonds (distance) P-C4' energy: -133.978 flat angles C4'-P-C4' energy: -151.826 flat angles P-C4'-P energy: -90.760 tors. eta vs tors. theta energy: -150.579 Dist. restrs. and SS energy: -183.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1776.976859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.976859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.443532 (E_RNA) where: Base-Base interactions energy: -991.254 where: short stacking energy: -478.012 Base-Backbone interact. energy: 2.345 local terms energy: -606.534362 where: bonds (distance) C4'-P energy: -114.500 bonds (distance) P-C4' energy: -149.098 flat angles C4'-P-C4' energy: -137.099 flat angles P-C4'-P energy: -81.295 tors. eta vs tors. theta energy: -124.542 Dist. restrs. and SS energy: -181.533 (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: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1523.348954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.348954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.385689 (E_RNA) where: Base-Base interactions energy: -817.677 where: short stacking energy: -385.395 Base-Backbone interact. energy: 1.433 local terms energy: -539.141750 where: bonds (distance) C4'-P energy: -124.210 bonds (distance) P-C4' energy: -127.050 flat angles C4'-P-C4' energy: -120.473 flat angles P-C4'-P energy: -91.671 tors. eta vs tors. theta energy: -75.737 Dist. restrs. and SS energy: -167.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1422.982120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.982120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.718595 (E_RNA) where: Base-Base interactions energy: -774.624 where: short stacking energy: -342.919 Base-Backbone interact. energy: 7.348 local terms energy: -484.442696 where: bonds (distance) C4'-P energy: -120.090 bonds (distance) P-C4' energy: -113.125 flat angles C4'-P-C4' energy: -131.691 flat angles P-C4'-P energy: -77.593 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: -171.264 (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: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1264.671883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.671883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.361368 (E_RNA) where: Base-Base interactions energy: -631.550 where: short stacking energy: -281.407 Base-Backbone interact. energy: -2.020 local terms energy: -458.791077 where: bonds (distance) C4'-P energy: -105.578 bonds (distance) P-C4' energy: -121.273 flat angles C4'-P-C4' energy: -115.558 flat angles P-C4'-P energy: -67.403 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: -172.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1209.206478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.206478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.620852 (E_RNA) where: Base-Base interactions energy: -576.013 where: short stacking energy: -251.627 Base-Backbone interact. energy: 0.704 local terms energy: -450.311456 where: bonds (distance) C4'-P energy: -124.295 bonds (distance) P-C4' energy: -134.654 flat angles C4'-P-C4' energy: -115.780 flat angles P-C4'-P energy: -71.101 tors. eta vs tors. theta energy: -4.481 Dist. restrs. and SS energy: -183.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -2514.014712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.014712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.335225 (E_RNA) where: Base-Base interactions energy: -1525.654 where: short stacking energy: -743.669 Base-Backbone interact. energy: -2.914 local terms energy: -815.766693 where: bonds (distance) C4'-P energy: -151.533 bonds (distance) P-C4' energy: -156.349 flat angles C4'-P-C4' energy: -162.481 flat angles P-C4'-P energy: -123.302 tors. eta vs tors. theta energy: -222.102 Dist. restrs. and SS energy: -169.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -2463.040146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.040146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.756217 (E_RNA) where: Base-Base interactions energy: -1492.941 where: short stacking energy: -699.883 Base-Backbone interact. energy: -2.409 local terms energy: -793.406614 where: bonds (distance) C4'-P energy: -132.946 bonds (distance) P-C4' energy: -160.430 flat angles C4'-P-C4' energy: -168.292 flat angles P-C4'-P energy: -107.454 tors. eta vs tors. theta energy: -224.284 Dist. restrs. and SS energy: -174.284 (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: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -2276.853199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.853199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.981937 (E_RNA) where: Base-Base interactions energy: -1377.902 where: short stacking energy: -624.508 Base-Backbone interact. energy: -4.030 local terms energy: -731.050464 where: bonds (distance) C4'-P energy: -140.660 bonds (distance) P-C4' energy: -137.196 flat angles C4'-P-C4' energy: -167.486 flat angles P-C4'-P energy: -105.185 tors. eta vs tors. theta energy: -180.523 Dist. restrs. and SS energy: -163.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -2220.265456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.265456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.381537 (E_RNA) where: Base-Base interactions energy: -1330.417 where: short stacking energy: -632.005 Base-Backbone interact. energy: 1.254 local terms energy: -712.218266 where: bonds (distance) C4'-P energy: -135.552 bonds (distance) P-C4' energy: -134.101 flat angles C4'-P-C4' energy: -148.374 flat angles P-C4'-P energy: -105.089 tors. eta vs tors. theta energy: -189.103 Dist. restrs. and SS energy: -178.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -2004.052023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.052023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.472029 (E_RNA) where: Base-Base interactions energy: -1190.698 where: short stacking energy: -559.869 Base-Backbone interact. energy: -4.259 local terms energy: -634.514088 where: bonds (distance) C4'-P energy: -131.500 bonds (distance) P-C4' energy: -116.370 flat angles C4'-P-C4' energy: -145.675 flat angles P-C4'-P energy: -80.113 tors. eta vs tors. theta energy: -160.855 Dist. restrs. and SS energy: -174.580 (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: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1739.792611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.792611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.184956 (E_RNA) where: Base-Base interactions energy: -949.478 where: short stacking energy: -437.987 Base-Backbone interact. energy: -1.812 local terms energy: -610.894406 where: bonds (distance) C4'-P energy: -126.249 bonds (distance) P-C4' energy: -136.166 flat angles C4'-P-C4' energy: -145.426 flat angles P-C4'-P energy: -88.853 tors. eta vs tors. theta energy: -114.199 Dist. restrs. and SS energy: -177.608 (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: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1515.081867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.081867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.053518 (E_RNA) where: Base-Base interactions energy: -803.375 where: short stacking energy: -386.065 Base-Backbone interact. energy: 6.426 local terms energy: -534.104512 where: bonds (distance) C4'-P energy: -126.946 bonds (distance) P-C4' energy: -120.658 flat angles C4'-P-C4' energy: -130.605 flat angles P-C4'-P energy: -80.163 tors. eta vs tors. theta energy: -75.732 Dist. restrs. and SS energy: -184.028 (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: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1450.600180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.600180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.142668 (E_RNA) where: Base-Base interactions energy: -786.333 where: short stacking energy: -357.598 Base-Backbone interact. energy: -1.998 local terms energy: -476.811911 where: bonds (distance) C4'-P energy: -114.753 bonds (distance) P-C4' energy: -120.548 flat angles C4'-P-C4' energy: -108.419 flat angles P-C4'-P energy: -73.486 tors. eta vs tors. theta energy: -59.605 Dist. restrs. and SS energy: -185.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1287.667679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.667679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.682627 (E_RNA) where: Base-Base interactions energy: -682.522 where: short stacking energy: -296.640 Base-Backbone interact. energy: -4.921 local terms energy: -412.239519 where: bonds (distance) C4'-P energy: -124.574 bonds (distance) P-C4' energy: -89.213 flat angles C4'-P-C4' energy: -104.995 flat angles P-C4'-P energy: -59.154 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: -187.985 (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: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1206.241698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.241698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.004078 (E_RNA) where: Base-Base interactions energy: -590.235 where: short stacking energy: -271.364 Base-Backbone interact. energy: -0.811 local terms energy: -439.957756 where: bonds (distance) C4'-P energy: -109.393 bonds (distance) P-C4' energy: -112.453 flat angles C4'-P-C4' energy: -120.755 flat angles P-C4'-P energy: -72.894 tors. eta vs tors. theta energy: -24.464 Dist. restrs. and SS energy: -175.238 (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: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -2510.081499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.081499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.824883 (E_RNA) where: Base-Base interactions energy: -1537.379 where: short stacking energy: -762.600 Base-Backbone interact. energy: -4.302 local terms energy: -794.144065 where: bonds (distance) C4'-P energy: -141.451 bonds (distance) P-C4' energy: -149.268 flat angles C4'-P-C4' energy: -170.549 flat angles P-C4'-P energy: -107.533 tors. eta vs tors. theta energy: -225.343 Dist. restrs. and SS energy: -174.257 (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: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -2463.450370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.450370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.210795 (E_RNA) where: Base-Base interactions energy: -1509.200 where: short stacking energy: -714.489 Base-Backbone interact. energy: 1.340 local terms energy: -784.351153 where: bonds (distance) C4'-P energy: -147.382 bonds (distance) P-C4' energy: -141.766 flat angles C4'-P-C4' energy: -160.315 flat angles P-C4'-P energy: -107.627 tors. eta vs tors. theta energy: -227.262 Dist. restrs. and SS energy: -171.240 (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: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -2229.813796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.813796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.957319 (E_RNA) where: Base-Base interactions energy: -1346.520 where: short stacking energy: -605.114 Base-Backbone interact. energy: 1.430 local terms energy: -719.866999 where: bonds (distance) C4'-P energy: -124.783 bonds (distance) P-C4' energy: -151.257 flat angles C4'-P-C4' energy: -153.138 flat angles P-C4'-P energy: -120.931 tors. eta vs tors. theta energy: -169.758 Dist. restrs. and SS energy: -164.856 (S_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: 481 Temperature: 1.050000 Total energy: -2219.781353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.781353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.508083 (E_RNA) where: Base-Base interactions energy: -1313.449 where: short stacking energy: -610.132 Base-Backbone interact. energy: -0.999 local terms energy: -730.061014 where: bonds (distance) C4'-P energy: -145.359 bonds (distance) P-C4' energy: -137.652 flat angles C4'-P-C4' energy: -166.702 flat angles P-C4'-P energy: -92.411 tors. eta vs tors. theta energy: -187.937 Dist. restrs. and SS energy: -175.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1936.702753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.702753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.374253 (E_RNA) where: Base-Base interactions energy: -1112.718 where: short stacking energy: -522.278 Base-Backbone interact. energy: 0.287 local terms energy: -649.943428 where: bonds (distance) C4'-P energy: -115.814 bonds (distance) P-C4' energy: -145.671 flat angles C4'-P-C4' energy: -153.826 flat angles P-C4'-P energy: -92.674 tors. eta vs tors. theta energy: -141.959 Dist. restrs. and SS energy: -174.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1651.671691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.671691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.943735 (E_RNA) where: Base-Base interactions energy: -929.728 where: short stacking energy: -438.931 Base-Backbone interact. energy: -1.767 local terms energy: -549.448379 where: bonds (distance) C4'-P energy: -111.155 bonds (distance) P-C4' energy: -131.123 flat angles C4'-P-C4' energy: -134.245 flat angles P-C4'-P energy: -80.867 tors. eta vs tors. theta energy: -92.058 Dist. restrs. and SS energy: -170.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1535.703895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.703895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.787753 (E_RNA) where: Base-Base interactions energy: -855.365 where: short stacking energy: -382.333 Base-Backbone interact. energy: 2.276 local terms energy: -504.699301 where: bonds (distance) C4'-P energy: -121.468 bonds (distance) P-C4' energy: -122.417 flat angles C4'-P-C4' energy: -123.886 flat angles P-C4'-P energy: -64.414 tors. eta vs tors. theta energy: -72.515 Dist. restrs. and SS energy: -177.916 (S_DIST_RNA) chem. 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: -1469.565492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.565492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.586758 (E_RNA) where: Base-Base interactions energy: -792.119 where: short stacking energy: -380.681 Base-Backbone interact. energy: 1.616 local terms energy: -507.083690 where: bonds (distance) C4'-P energy: -135.335 bonds (distance) P-C4' energy: -111.631 flat angles C4'-P-C4' energy: -112.377 flat angles P-C4'-P energy: -81.785 tors. eta vs tors. theta energy: -65.956 Dist. restrs. and SS energy: -171.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1277.220071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.220071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.584003 (E_RNA) where: Base-Base interactions energy: -651.135 where: short stacking energy: -309.714 Base-Backbone interact. energy: 1.483 local terms energy: -440.932355 where: bonds (distance) C4'-P energy: -110.281 bonds (distance) P-C4' energy: -133.602 flat angles C4'-P-C4' energy: -102.920 flat angles P-C4'-P energy: -66.797 tors. eta vs tors. theta energy: -27.332 Dist. restrs. and SS energy: -186.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1171.888241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.888241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.951627 (E_RNA) where: Base-Base interactions energy: -582.442 where: short stacking energy: -267.355 Base-Backbone interact. energy: -0.345 local terms energy: -404.165321 where: bonds (distance) C4'-P energy: -124.633 bonds (distance) P-C4' energy: -127.692 flat angles C4'-P-C4' energy: -86.421 flat angles P-C4'-P energy: -47.882 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: -184.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -2509.725453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.725453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.463275 (E_RNA) where: Base-Base interactions energy: -1524.762 where: short stacking energy: -728.986 Base-Backbone interact. energy: -4.532 local terms energy: -804.169193 where: bonds (distance) C4'-P energy: -145.199 bonds (distance) P-C4' energy: -154.050 flat angles C4'-P-C4' energy: -167.329 flat angles P-C4'-P energy: -108.653 tors. eta vs tors. theta energy: -228.937 Dist. restrs. and SS energy: -176.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -2438.087212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.087212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.911522 (E_RNA) where: Base-Base interactions energy: -1495.499 where: short stacking energy: -693.337 Base-Backbone interact. energy: -2.938 local terms energy: -767.474358 where: bonds (distance) C4'-P energy: -133.397 bonds (distance) P-C4' energy: -139.432 flat angles C4'-P-C4' energy: -155.744 flat angles P-C4'-P energy: -119.142 tors. eta vs tors. theta energy: -219.760 Dist. restrs. and SS energy: -172.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -2246.711795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.711795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.794411 (E_RNA) where: Base-Base interactions energy: -1355.749 where: short stacking energy: -636.916 Base-Backbone interact. energy: -1.766 local terms energy: -720.279392 where: bonds (distance) C4'-P energy: -134.289 bonds (distance) P-C4' energy: -146.296 flat angles C4'-P-C4' energy: -154.838 flat angles P-C4'-P energy: -100.490 tors. eta vs tors. theta energy: -184.366 Dist. restrs. and SS energy: -168.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -2172.391318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.391318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.893804 (E_RNA) where: Base-Base interactions energy: -1316.355 where: short stacking energy: -592.790 Base-Backbone interact. energy: 0.223 local terms energy: -680.761143 where: bonds (distance) C4'-P energy: -126.544 bonds (distance) P-C4' energy: -113.835 flat angles C4'-P-C4' energy: -156.224 flat angles P-C4'-P energy: -115.522 tors. eta vs tors. theta energy: -168.636 Dist. restrs. and SS energy: -175.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1914.623076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.623076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.668133 (E_RNA) where: Base-Base interactions energy: -1109.668 where: short stacking energy: -486.884 Base-Backbone interact. energy: -1.054 local terms energy: -626.945675 where: bonds (distance) C4'-P energy: -121.973 bonds (distance) P-C4' energy: -141.824 flat angles C4'-P-C4' energy: -132.964 flat angles P-C4'-P energy: -103.765 tors. eta vs tors. theta energy: -126.420 Dist. restrs. and SS energy: -176.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1710.144934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.144934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.375155 (E_RNA) where: Base-Base interactions energy: -931.800 where: short stacking energy: -459.423 Base-Backbone interact. energy: -1.681 local terms energy: -602.894621 where: bonds (distance) C4'-P energy: -143.167 bonds (distance) P-C4' energy: -111.567 flat angles C4'-P-C4' energy: -151.202 flat angles P-C4'-P energy: -84.454 tors. eta vs tors. theta energy: -112.504 Dist. restrs. and SS energy: -173.770 (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: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1522.328420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.328420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.258479 (E_RNA) where: Base-Base interactions energy: -829.582 where: short stacking energy: -372.575 Base-Backbone interact. energy: -3.362 local terms energy: -500.314692 where: bonds (distance) C4'-P energy: -112.240 bonds (distance) P-C4' energy: -121.213 flat angles C4'-P-C4' energy: -127.747 flat angles P-C4'-P energy: -73.705 tors. eta vs tors. theta energy: -65.410 Dist. restrs. and SS energy: -189.070 (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: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1431.411663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.411663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.797631 (E_RNA) where: Base-Base interactions energy: -770.980 where: short stacking energy: -360.846 Base-Backbone interact. energy: 1.206 local terms energy: -492.023680 where: bonds (distance) C4'-P energy: -125.895 bonds (distance) P-C4' energy: -125.315 flat angles C4'-P-C4' energy: -119.170 flat angles P-C4'-P energy: -84.256 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: -169.614 (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: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1263.022091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.022091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.666806 (E_RNA) where: Base-Base interactions energy: -626.322 where: short stacking energy: -291.176 Base-Backbone interact. energy: 5.732 local terms energy: -468.077456 where: bonds (distance) C4'-P energy: -117.326 bonds (distance) P-C4' energy: -116.926 flat angles C4'-P-C4' energy: -123.449 flat angles P-C4'-P energy: -62.793 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: -174.355 (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: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1176.732379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.732379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.847886 (E_RNA) where: Base-Base interactions energy: -629.607 where: short stacking energy: -288.960 Base-Backbone interact. energy: 1.287 local terms energy: -368.527534 where: bonds (distance) C4'-P energy: -113.889 bonds (distance) P-C4' energy: -96.783 flat angles C4'-P-C4' energy: -99.663 flat angles P-C4'-P energy: -51.054 tors. eta vs tors. theta energy: -7.139 Dist. restrs. and SS energy: -179.884 (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: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -2547.485008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.485008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.994588 (E_RNA) where: Base-Base interactions energy: -1560.092 where: short stacking energy: -759.744 Base-Backbone interact. energy: -1.550 local terms energy: -813.353010 where: bonds (distance) C4'-P energy: -149.252 bonds (distance) P-C4' energy: -145.156 flat angles C4'-P-C4' energy: -163.295 flat angles P-C4'-P energy: -114.764 tors. eta vs tors. theta energy: -240.885 Dist. restrs. and SS energy: -172.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -2426.912293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.912293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.369249 (E_RNA) where: Base-Base interactions energy: -1504.524 where: short stacking energy: -719.150 Base-Backbone interact. energy: 0.317 local terms energy: -750.162646 where: bonds (distance) C4'-P energy: -131.120 bonds (distance) P-C4' energy: -133.154 flat angles C4'-P-C4' energy: -167.787 flat angles P-C4'-P energy: -96.760 tors. eta vs tors. theta energy: -221.342 Dist. restrs. and SS energy: -172.543 (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: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -2253.061520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.061520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.099645 (E_RNA) where: Base-Base interactions energy: -1350.332 where: short stacking energy: -635.725 Base-Backbone interact. energy: -6.798 local terms energy: -724.969580 where: bonds (distance) C4'-P energy: -137.409 bonds (distance) P-C4' energy: -143.764 flat angles C4'-P-C4' energy: -153.281 flat angles P-C4'-P energy: -97.435 tors. eta vs tors. theta energy: -193.081 Dist. restrs. and SS energy: -170.962 (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: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -2230.206942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.206942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.888023 (E_RNA) where: Base-Base interactions energy: -1360.567 where: short stacking energy: -627.680 Base-Backbone interact. energy: -0.609 local terms energy: -696.711749 where: bonds (distance) C4'-P energy: -130.067 bonds (distance) P-C4' energy: -128.842 flat angles C4'-P-C4' energy: -153.252 flat angles P-C4'-P energy: -98.387 tors. eta vs tors. theta energy: -186.163 Dist. restrs. and SS energy: -172.319 (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: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1906.368016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.368016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.237825 (E_RNA) where: Base-Base interactions energy: -1106.439 where: short stacking energy: -504.825 Base-Backbone interact. energy: -2.941 local terms energy: -625.857639 where: bonds (distance) C4'-P energy: -125.875 bonds (distance) P-C4' energy: -121.042 flat angles C4'-P-C4' energy: -138.560 flat angles P-C4'-P energy: -105.393 tors. eta vs tors. theta energy: -134.988 Dist. restrs. and SS energy: -171.130 (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: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1688.421910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.421910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.488536 (E_RNA) where: Base-Base interactions energy: -941.900 where: short stacking energy: -435.108 Base-Backbone interact. energy: -1.184 local terms energy: -569.404095 where: bonds (distance) C4'-P energy: -112.997 bonds (distance) P-C4' energy: -124.958 flat angles C4'-P-C4' energy: -130.237 flat angles P-C4'-P energy: -93.273 tors. eta vs tors. theta energy: -107.940 Dist. restrs. and SS energy: -175.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1541.164835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.164835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.689397 (E_RNA) where: Base-Base interactions energy: -825.272 where: short stacking energy: -382.738 Base-Backbone interact. energy: -2.278 local terms energy: -532.138851 where: bonds (distance) C4'-P energy: -135.689 bonds (distance) P-C4' energy: -130.727 flat angles C4'-P-C4' energy: -120.080 flat angles P-C4'-P energy: -70.417 tors. eta vs tors. theta energy: -75.226 Dist. restrs. and SS energy: -181.475 (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: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1471.193165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.193165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.352598 (E_RNA) where: Base-Base interactions energy: -816.157 where: short stacking energy: -359.409 Base-Backbone interact. energy: 2.579 local terms energy: -487.774441 where: bonds (distance) C4'-P energy: -80.968 bonds (distance) P-C4' energy: -119.606 flat angles C4'-P-C4' energy: -119.939 flat angles P-C4'-P energy: -82.527 tors. eta vs tors. theta energy: -84.734 Dist. restrs. and SS energy: -169.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1203.206447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.206447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.940669 (E_RNA) where: Base-Base interactions energy: -577.134 where: short stacking energy: -259.043 Base-Backbone interact. energy: 9.654 local terms energy: -455.460954 where: bonds (distance) C4'-P energy: -127.760 bonds (distance) P-C4' energy: -117.902 flat angles C4'-P-C4' energy: -127.853 flat angles P-C4'-P energy: -61.939 tors. eta vs tors. theta energy: -20.007 Dist. restrs. and SS energy: -180.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1197.257733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.257733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.234984 (E_RNA) where: Base-Base interactions energy: -642.269 where: short stacking energy: -287.642 Base-Backbone interact. energy: -2.644 local terms energy: -375.322362 where: bonds (distance) C4'-P energy: -89.078 bonds (distance) P-C4' energy: -125.480 flat angles C4'-P-C4' energy: -101.307 flat angles P-C4'-P energy: -53.874 tors. eta vs tors. theta energy: -5.584 Dist. restrs. and SS energy: -177.023 (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: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -2517.848227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.848227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.341060 (E_RNA) where: Base-Base interactions energy: -1514.719 where: short stacking energy: -737.822 Base-Backbone interact. energy: 0.117 local terms energy: -828.739840 where: bonds (distance) C4'-P energy: -146.942 bonds (distance) P-C4' energy: -156.420 flat angles C4'-P-C4' energy: -175.855 flat angles P-C4'-P energy: -116.276 tors. eta vs tors. theta energy: -233.247 Dist. restrs. and SS energy: -174.507 (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: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -2413.666582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.666582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.281492 (E_RNA) where: Base-Base interactions energy: -1470.021 where: short stacking energy: -676.084 Base-Backbone interact. energy: -0.570 local terms energy: -773.690090 where: bonds (distance) C4'-P energy: -136.887 bonds (distance) P-C4' energy: -142.635 flat angles C4'-P-C4' energy: -169.513 flat angles P-C4'-P energy: -107.826 tors. eta vs tors. theta energy: -216.830 Dist. restrs. and SS energy: -169.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -2261.144492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.144492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.460842 (E_RNA) where: Base-Base interactions energy: -1362.385 where: short stacking energy: -644.505 Base-Backbone interact. energy: -2.999 local terms energy: -735.077072 where: bonds (distance) C4'-P energy: -136.619 bonds (distance) P-C4' energy: -137.396 flat angles C4'-P-C4' energy: -167.065 flat angles P-C4'-P energy: -98.657 tors. eta vs tors. theta energy: -195.340 Dist. restrs. and SS energy: -160.684 (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: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -2214.830493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.830493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.104619 (E_RNA) where: Base-Base interactions energy: -1330.198 where: short stacking energy: -638.250 Base-Backbone interact. energy: -0.876 local terms energy: -712.030591 where: bonds (distance) C4'-P energy: -121.721 bonds (distance) P-C4' energy: -136.865 flat angles C4'-P-C4' energy: -156.147 flat angles P-C4'-P energy: -102.883 tors. eta vs tors. theta energy: -194.416 Dist. restrs. and SS energy: -171.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1935.704484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.704484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.451127 (E_RNA) where: Base-Base interactions energy: -1149.756 where: short stacking energy: -526.754 Base-Backbone interact. energy: -2.098 local terms energy: -605.596927 where: bonds (distance) C4'-P energy: -116.010 bonds (distance) P-C4' energy: -135.679 flat angles C4'-P-C4' energy: -131.775 flat angles P-C4'-P energy: -85.727 tors. eta vs tors. theta energy: -136.406 Dist. restrs. and SS energy: -178.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1636.636379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.636379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.679341 (E_RNA) where: Base-Base interactions energy: -907.923 where: short stacking energy: -441.501 Base-Backbone interact. energy: 5.881 local terms energy: -572.637642 where: bonds (distance) C4'-P energy: -133.081 bonds (distance) P-C4' energy: -123.700 flat angles C4'-P-C4' energy: -125.158 flat angles P-C4'-P energy: -97.156 tors. eta vs tors. theta energy: -93.543 Dist. restrs. and SS energy: -161.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1556.415028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.415028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.436291 (E_RNA) where: Base-Base interactions energy: -851.153 where: short stacking energy: -411.895 Base-Backbone interact. energy: 2.206 local terms energy: -534.489650 where: bonds (distance) C4'-P energy: -115.375 bonds (distance) P-C4' energy: -115.167 flat angles C4'-P-C4' energy: -120.509 flat angles P-C4'-P energy: -75.303 tors. eta vs tors. theta energy: -108.135 Dist. restrs. and SS energy: -172.979 (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: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1476.739623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.739623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.887259 (E_RNA) where: Base-Base interactions energy: -810.594 where: short stacking energy: -385.146 Base-Backbone interact. energy: -2.819 local terms energy: -488.474263 where: bonds (distance) C4'-P energy: -129.068 bonds (distance) P-C4' energy: -94.861 flat angles C4'-P-C4' energy: -121.708 flat angles P-C4'-P energy: -66.278 tors. eta vs tors. theta energy: -76.560 Dist. restrs. and SS energy: -174.852 (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: 484 Temperature: 1.300000 Total energy: -1254.182553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.182553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.339550 (E_RNA) where: Base-Base interactions energy: -647.976 where: short stacking energy: -289.358 Base-Backbone interact. energy: 1.752 local terms energy: -447.115318 where: bonds (distance) C4'-P energy: -92.805 bonds (distance) P-C4' energy: -124.736 flat angles C4'-P-C4' energy: -105.410 flat angles P-C4'-P energy: -79.989 tors. eta vs tors. theta energy: -44.175 Dist. restrs. and SS energy: -160.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1187.030048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.030048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.025791 (E_RNA) where: Base-Base interactions energy: -612.166 where: short stacking energy: -267.024 Base-Backbone interact. energy: 3.748 local terms energy: -391.607693 where: bonds (distance) C4'-P energy: -104.266 bonds (distance) P-C4' energy: -116.526 flat angles C4'-P-C4' energy: -96.023 flat angles P-C4'-P energy: -60.302 tors. eta vs tors. theta energy: -14.491 Dist. restrs. and SS energy: -187.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -2521.781535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.781535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.214170 (E_RNA) where: Base-Base interactions energy: -1524.131 where: short stacking energy: -740.861 Base-Backbone interact. energy: -0.668 local terms energy: -824.415147 where: bonds (distance) C4'-P energy: -154.476 bonds (distance) P-C4' energy: -155.375 flat angles C4'-P-C4' energy: -171.567 flat angles P-C4'-P energy: -113.310 tors. eta vs tors. theta energy: -229.688 Dist. restrs. and SS energy: -172.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -2421.008427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.008427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.369456 (E_RNA) where: Base-Base interactions energy: -1489.844 where: short stacking energy: -715.512 Base-Backbone interact. energy: -2.945 local terms energy: -747.581255 where: bonds (distance) C4'-P energy: -136.320 bonds (distance) P-C4' energy: -129.437 flat angles C4'-P-C4' energy: -153.721 flat angles P-C4'-P energy: -113.415 tors. eta vs tors. theta energy: -214.688 Dist. restrs. and SS energy: -180.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -2276.256892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.256892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.335167 (E_RNA) where: Base-Base interactions energy: -1392.475 where: short stacking energy: -642.816 Base-Backbone interact. energy: -1.327 local terms energy: -709.533317 where: bonds (distance) C4'-P energy: -125.749 bonds (distance) P-C4' energy: -128.493 flat angles C4'-P-C4' energy: -161.779 flat angles P-C4'-P energy: -102.554 tors. eta vs tors. theta energy: -190.959 Dist. restrs. and SS energy: -172.922 (S_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: 485 Temperature: 1.050000 Total energy: -2223.077473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.077473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.277351 (E_RNA) where: Base-Base interactions energy: -1352.205 where: short stacking energy: -647.468 Base-Backbone interact. energy: 1.900 local terms energy: -704.972074 where: bonds (distance) C4'-P energy: -129.627 bonds (distance) P-C4' energy: -127.638 flat angles C4'-P-C4' energy: -153.286 flat angles P-C4'-P energy: -105.213 tors. eta vs tors. theta energy: -189.209 Dist. restrs. and SS energy: -167.800 (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: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1967.978786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.978786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.144917 (E_RNA) where: Base-Base interactions energy: -1170.819 where: short stacking energy: -507.959 Base-Backbone interact. energy: 1.859 local terms energy: -631.185093 where: bonds (distance) C4'-P energy: -123.467 bonds (distance) P-C4' energy: -132.039 flat angles C4'-P-C4' energy: -150.987 flat angles P-C4'-P energy: -87.546 tors. eta vs tors. theta energy: -137.146 Dist. restrs. and SS energy: -167.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1686.948948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.948948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.492109 (E_RNA) where: Base-Base interactions energy: -946.446 where: short stacking energy: -444.277 Base-Backbone interact. energy: 1.084 local terms energy: -570.130394 where: bonds (distance) C4'-P energy: -124.943 bonds (distance) P-C4' energy: -117.158 flat angles C4'-P-C4' energy: -149.986 flat angles P-C4'-P energy: -70.955 tors. eta vs tors. theta energy: -107.089 Dist. restrs. and SS energy: -171.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1506.963915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.963915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.854130 (E_RNA) where: Base-Base interactions energy: -800.078 where: short stacking energy: -366.321 Base-Backbone interact. energy: 4.657 local terms energy: -537.433009 where: bonds (distance) C4'-P energy: -125.192 bonds (distance) P-C4' energy: -121.803 flat angles C4'-P-C4' energy: -122.535 flat angles P-C4'-P energy: -89.418 tors. eta vs tors. theta energy: -78.486 Dist. restrs. and SS energy: -174.110 (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: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1461.480350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.480350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.177263 (E_RNA) where: Base-Base interactions energy: -778.989 where: short stacking energy: -359.066 Base-Backbone interact. energy: -1.270 local terms energy: -503.918714 where: bonds (distance) C4'-P energy: -132.518 bonds (distance) P-C4' energy: -132.827 flat angles C4'-P-C4' energy: -107.778 flat angles P-C4'-P energy: -61.367 tors. eta vs tors. theta energy: -69.429 Dist. restrs. and SS energy: -177.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1268.895025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.895025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.157029 (E_RNA) where: Base-Base interactions energy: -664.954 where: short stacking energy: -304.499 Base-Backbone interact. energy: -1.101 local terms energy: -428.101622 where: bonds (distance) C4'-P energy: -103.635 bonds (distance) P-C4' energy: -131.164 flat angles C4'-P-C4' energy: -114.429 flat angles P-C4'-P energy: -55.048 tors. eta vs tors. theta energy: -23.826 Dist. restrs. and SS energy: -174.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1192.090876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.090876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.125955 (E_RNA) where: Base-Base interactions energy: -570.370 where: short stacking energy: -268.832 Base-Backbone interact. energy: 0.219 local terms energy: -449.975723 where: bonds (distance) C4'-P energy: -112.070 bonds (distance) P-C4' energy: -113.687 flat angles C4'-P-C4' energy: -117.650 flat angles P-C4'-P energy: -66.933 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: -171.965 (S_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: 486 Temperature: 0.900000 Total energy: -2518.409289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.409289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.928702 (E_RNA) where: Base-Base interactions energy: -1512.680 where: short stacking energy: -758.518 Base-Backbone interact. energy: -3.746 local terms energy: -826.502220 where: bonds (distance) C4'-P energy: -148.558 bonds (distance) P-C4' energy: -139.027 flat angles C4'-P-C4' energy: -176.696 flat angles P-C4'-P energy: -117.227 tors. eta vs tors. theta energy: -244.995 Dist. restrs. and SS energy: -175.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -2416.399482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.399482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.537014 (E_RNA) where: Base-Base interactions energy: -1446.552 where: short stacking energy: -698.709 Base-Backbone interact. energy: -0.547 local terms energy: -795.437610 where: bonds (distance) C4'-P energy: -150.056 bonds (distance) P-C4' energy: -153.131 flat angles C4'-P-C4' energy: -162.253 flat angles P-C4'-P energy: -107.485 tors. eta vs tors. theta energy: -222.512 Dist. restrs. and SS energy: -173.862 (S_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: 486 Temperature: 1.000000 Total energy: -2232.038457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.038457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.865936 (E_RNA) where: Base-Base interactions energy: -1346.724 where: short stacking energy: -648.473 Base-Backbone interact. energy: 0.989 local terms energy: -715.130655 where: bonds (distance) C4'-P energy: -146.739 bonds (distance) P-C4' energy: -127.755 flat angles C4'-P-C4' energy: -154.797 flat angles P-C4'-P energy: -96.415 tors. eta vs tors. theta energy: -189.425 Dist. restrs. and SS energy: -171.173 (S_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: 486 Temperature: 1.050000 Total energy: -2189.729410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.729410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.474360 (E_RNA) where: Base-Base interactions energy: -1353.214 where: short stacking energy: -615.468 Base-Backbone interact. energy: -0.143 local terms energy: -660.116544 where: bonds (distance) C4'-P energy: -125.969 bonds (distance) P-C4' energy: -129.639 flat angles C4'-P-C4' energy: -133.717 flat angles P-C4'-P energy: -87.472 tors. eta vs tors. theta energy: -183.320 Dist. restrs. and SS energy: -176.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1990.735740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.735740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.797791 (E_RNA) where: Base-Base interactions energy: -1183.825 where: short stacking energy: -535.645 Base-Backbone interact. energy: -0.665 local terms energy: -634.307456 where: bonds (distance) C4'-P energy: -134.439 bonds (distance) P-C4' energy: -126.748 flat angles C4'-P-C4' energy: -135.650 flat angles P-C4'-P energy: -92.953 tors. eta vs tors. theta energy: -144.518 Dist. restrs. and SS energy: -171.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1707.799591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.799591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.446787 (E_RNA) where: Base-Base interactions energy: -927.926 where: short stacking energy: -448.858 Base-Backbone interact. energy: -1.664 local terms energy: -604.857087 where: bonds (distance) C4'-P energy: -125.120 bonds (distance) P-C4' energy: -144.528 flat angles C4'-P-C4' energy: -130.549 flat angles P-C4'-P energy: -94.600 tors. eta vs tors. theta energy: -110.061 Dist. restrs. and SS energy: -173.353 (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: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1498.745694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.745694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.863811 (E_RNA) where: Base-Base interactions energy: -804.612 where: short stacking energy: -379.627 Base-Backbone interact. energy: -0.471 local terms energy: -515.780960 where: bonds (distance) C4'-P energy: -125.216 bonds (distance) P-C4' energy: -122.762 flat angles C4'-P-C4' energy: -122.459 flat angles P-C4'-P energy: -82.263 tors. eta vs tors. theta energy: -63.081 Dist. restrs. and SS energy: -177.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1462.881363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.881363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.014169 (E_RNA) where: Base-Base interactions energy: -788.101 where: short stacking energy: -358.491 Base-Backbone interact. energy: -1.156 local terms energy: -506.756310 where: bonds (distance) C4'-P energy: -98.529 bonds (distance) P-C4' energy: -132.850 flat angles C4'-P-C4' energy: -116.879 flat angles P-C4'-P energy: -77.080 tors. eta vs tors. theta energy: -81.418 Dist. restrs. and SS energy: -166.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1245.355283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.355283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.105997 (E_RNA) where: Base-Base interactions energy: -632.894 where: short stacking energy: -291.803 Base-Backbone interact. energy: -0.178 local terms energy: -433.033822 where: bonds (distance) C4'-P energy: -117.020 bonds (distance) P-C4' energy: -107.931 flat angles C4'-P-C4' energy: -122.081 flat angles P-C4'-P energy: -48.934 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: -179.249 (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: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1179.482182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.482182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.990186 (E_RNA) where: Base-Base interactions energy: -567.549 where: short stacking energy: -267.943 Base-Backbone interact. energy: 5.456 local terms energy: -437.898090 where: bonds (distance) C4'-P energy: -119.100 bonds (distance) P-C4' energy: -114.501 flat angles C4'-P-C4' energy: -118.771 flat angles P-C4'-P energy: -66.112 tors. eta vs tors. theta energy: -19.415 Dist. restrs. and SS energy: -179.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -2522.343847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.343847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.409850 (E_RNA) where: Base-Base interactions energy: -1524.839 where: short stacking energy: -738.731 Base-Backbone interact. energy: -1.743 local terms energy: -817.828512 where: bonds (distance) C4'-P energy: -147.426 bonds (distance) P-C4' energy: -151.544 flat angles C4'-P-C4' energy: -170.670 flat angles P-C4'-P energy: -112.433 tors. eta vs tors. theta energy: -235.756 Dist. restrs. and SS energy: -177.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -2397.442585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.442585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.756964 (E_RNA) where: Base-Base interactions energy: -1469.059 where: short stacking energy: -705.516 Base-Backbone interact. energy: -1.078 local terms energy: -751.619230 where: bonds (distance) C4'-P energy: -128.366 bonds (distance) P-C4' energy: -138.712 flat angles C4'-P-C4' energy: -167.130 flat angles P-C4'-P energy: -106.855 tors. eta vs tors. theta energy: -210.557 Dist. restrs. and SS energy: -175.686 (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: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -2271.460589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.460589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.281662 (E_RNA) where: Base-Base interactions energy: -1371.884 where: short stacking energy: -655.756 Base-Backbone interact. energy: -0.359 local terms energy: -730.039065 where: bonds (distance) C4'-P energy: -140.977 bonds (distance) P-C4' energy: -132.674 flat angles C4'-P-C4' energy: -159.314 flat angles P-C4'-P energy: -107.106 tors. eta vs tors. theta energy: -189.969 Dist. restrs. and SS energy: -169.179 (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: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -2158.818763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.818763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.624689 (E_RNA) where: Base-Base interactions energy: -1296.311 where: short stacking energy: -603.737 Base-Backbone interact. energy: -2.873 local terms energy: -685.440750 where: bonds (distance) C4'-P energy: -125.875 bonds (distance) P-C4' energy: -132.758 flat angles C4'-P-C4' energy: -155.831 flat angles P-C4'-P energy: -89.071 tors. eta vs tors. theta energy: -181.906 Dist. restrs. and SS energy: -174.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -2016.631773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.631773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.963748 (E_RNA) where: Base-Base interactions energy: -1193.141 where: short stacking energy: -569.426 Base-Backbone interact. energy: 0.736 local terms energy: -642.558415 where: bonds (distance) C4'-P energy: -131.392 bonds (distance) P-C4' energy: -125.314 flat angles C4'-P-C4' energy: -146.941 flat angles P-C4'-P energy: -78.182 tors. eta vs tors. theta energy: -160.729 Dist. restrs. and SS energy: -181.668 (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: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1749.979790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.979790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.812706 (E_RNA) where: Base-Base interactions energy: -995.153 where: short stacking energy: -468.901 Base-Backbone interact. energy: -1.886 local terms energy: -578.773647 where: bonds (distance) C4'-P energy: -108.490 bonds (distance) P-C4' energy: -124.896 flat angles C4'-P-C4' energy: -127.520 flat angles P-C4'-P energy: -89.553 tors. eta vs tors. theta energy: -128.315 Dist. restrs. and SS energy: -174.167 (S_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: 487 Temperature: 1.200000 Total energy: -1463.814557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.814557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.062569 (E_RNA) where: Base-Base interactions energy: -772.192 where: short stacking energy: -374.575 Base-Backbone interact. energy: -0.876 local terms energy: -507.994130 where: bonds (distance) C4'-P energy: -118.116 bonds (distance) P-C4' energy: -117.280 flat angles C4'-P-C4' energy: -122.615 flat angles P-C4'-P energy: -92.623 tors. eta vs tors. theta energy: -57.361 Dist. restrs. and SS energy: -182.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1497.719665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.719665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.099380 (E_RNA) where: Base-Base interactions energy: -798.946 where: short stacking energy: -368.400 Base-Backbone interact. energy: 8.246 local terms energy: -533.399942 where: bonds (distance) C4'-P energy: -129.484 bonds (distance) P-C4' energy: -135.396 flat angles C4'-P-C4' energy: -126.559 flat angles P-C4'-P energy: -89.768 tors. eta vs tors. theta energy: -52.193 Dist. restrs. and SS energy: -173.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1258.934134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.934134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.354164 (E_RNA) where: Base-Base interactions energy: -602.877 where: short stacking energy: -279.781 Base-Backbone interact. energy: 7.004 local terms energy: -484.481042 where: bonds (distance) C4'-P energy: -123.795 bonds (distance) P-C4' energy: -116.261 flat angles C4'-P-C4' energy: -134.635 flat angles P-C4'-P energy: -73.719 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: -178.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1190.713020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.713020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.525762 (E_RNA) where: Base-Base interactions energy: -584.387 where: short stacking energy: -270.237 Base-Backbone interact. energy: 1.997 local terms energy: -431.134893 where: bonds (distance) C4'-P energy: -128.975 bonds (distance) P-C4' energy: -101.407 flat angles C4'-P-C4' energy: -116.671 flat angles P-C4'-P energy: -62.982 tors. eta vs tors. theta energy: -21.100 Dist. restrs. and SS energy: -177.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -2508.314123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.314123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.883885 (E_RNA) where: Base-Base interactions energy: -1517.789 where: short stacking energy: -728.954 Base-Backbone interact. energy: -2.167 local terms energy: -818.927540 where: bonds (distance) C4'-P energy: -147.397 bonds (distance) P-C4' energy: -154.183 flat angles C4'-P-C4' energy: -164.025 flat angles P-C4'-P energy: -118.961 tors. eta vs tors. theta energy: -234.362 Dist. restrs. and SS energy: -169.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -2371.881797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.881797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.618025 (E_RNA) where: Base-Base interactions energy: -1453.946 where: short stacking energy: -701.080 Base-Backbone interact. energy: -4.960 local terms energy: -740.711371 where: bonds (distance) C4'-P energy: -124.515 bonds (distance) P-C4' energy: -128.894 flat angles C4'-P-C4' energy: -167.013 flat angles P-C4'-P energy: -117.212 tors. eta vs tors. theta energy: -203.077 Dist. restrs. and SS energy: -172.264 (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: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -2225.708678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.708678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.512857 (E_RNA) where: Base-Base interactions energy: -1329.222 where: short stacking energy: -630.976 Base-Backbone interact. energy: -2.733 local terms energy: -717.558156 where: bonds (distance) C4'-P energy: -131.078 bonds (distance) P-C4' energy: -145.552 flat angles C4'-P-C4' energy: -152.286 flat angles P-C4'-P energy: -100.931 tors. eta vs tors. theta energy: -187.711 Dist. restrs. and SS energy: -176.196 (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: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -2141.545231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.545231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.632062 (E_RNA) where: Base-Base interactions energy: -1256.032 where: short stacking energy: -598.892 Base-Backbone interact. energy: -0.693 local terms energy: -710.906963 where: bonds (distance) C4'-P energy: -141.025 bonds (distance) P-C4' energy: -142.236 flat angles C4'-P-C4' energy: -151.066 flat angles P-C4'-P energy: -102.695 tors. eta vs tors. theta energy: -173.884 Dist. restrs. and SS energy: -173.913 (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: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1941.106216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.106216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.523903 (E_RNA) where: Base-Base interactions energy: -1134.357 where: short stacking energy: -514.273 Base-Backbone interact. energy: -1.495 local terms energy: -623.671863 where: bonds (distance) C4'-P energy: -127.809 bonds (distance) P-C4' energy: -141.394 flat angles C4'-P-C4' energy: -138.413 flat angles P-C4'-P energy: -80.369 tors. eta vs tors. theta energy: -135.686 Dist. restrs. and SS energy: -181.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1694.902570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.902570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.800066 (E_RNA) where: Base-Base interactions energy: -963.503 where: short stacking energy: -464.281 Base-Backbone interact. energy: 0.449 local terms energy: -565.745881 where: bonds (distance) C4'-P energy: -106.652 bonds (distance) P-C4' energy: -125.097 flat angles C4'-P-C4' energy: -146.927 flat angles P-C4'-P energy: -81.579 tors. eta vs tors. theta energy: -105.491 Dist. restrs. and SS energy: -166.103 (S_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: 488 Temperature: 1.200000 Total energy: -1465.062927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.062927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.722402 (E_RNA) where: Base-Base interactions energy: -761.173 where: short stacking energy: -364.943 Base-Backbone interact. energy: 1.531 local terms energy: -516.079829 where: bonds (distance) C4'-P energy: -130.822 bonds (distance) P-C4' energy: -110.326 flat angles C4'-P-C4' energy: -136.212 flat angles P-C4'-P energy: -69.049 tors. eta vs tors. theta energy: -69.671 Dist. restrs. and SS energy: -189.341 (S_DIST_RNA) chem. 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: -1509.602148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.602148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.595442 (E_RNA) where: Base-Base interactions energy: -829.907 where: short stacking energy: -357.310 Base-Backbone interact. energy: -2.010 local terms energy: -502.678763 where: bonds (distance) C4'-P energy: -108.163 bonds (distance) P-C4' energy: -129.838 flat angles C4'-P-C4' energy: -120.350 flat angles P-C4'-P energy: -75.091 tors. eta vs tors. theta energy: -69.237 Dist. restrs. and SS energy: -175.007 (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: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1241.122744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.122744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.940718 (E_RNA) where: Base-Base interactions energy: -618.768 where: short stacking energy: -289.388 Base-Backbone interact. energy: -0.689 local terms energy: -440.483644 where: bonds (distance) C4'-P energy: -101.976 bonds (distance) P-C4' energy: -145.142 flat angles C4'-P-C4' energy: -92.109 flat angles P-C4'-P energy: -68.987 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: -181.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1253.093337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.093337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.026726 (E_RNA) where: Base-Base interactions energy: -658.620 where: short stacking energy: -319.117 Base-Backbone interact. energy: 4.165 local terms energy: -420.571650 where: bonds (distance) C4'-P energy: -114.998 bonds (distance) P-C4' energy: -124.948 flat angles C4'-P-C4' energy: -100.700 flat angles P-C4'-P energy: -52.150 tors. eta vs tors. theta energy: -27.776 Dist. restrs. and SS energy: -178.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -2490.377577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.377577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.414482 (E_RNA) where: Base-Base interactions energy: -1508.200 where: short stacking energy: -758.192 Base-Backbone interact. energy: -3.754 local terms energy: -804.461102 where: bonds (distance) C4'-P energy: -140.819 bonds (distance) P-C4' energy: -143.464 flat angles C4'-P-C4' energy: -169.343 flat angles P-C4'-P energy: -115.441 tors. eta vs tors. theta energy: -235.393 Dist. restrs. and SS energy: -173.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -2356.956502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.956502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.232111 (E_RNA) where: Base-Base interactions energy: -1407.437 where: short stacking energy: -688.211 Base-Backbone interact. energy: -2.103 local terms energy: -773.691873 where: bonds (distance) C4'-P energy: -142.526 bonds (distance) P-C4' energy: -149.439 flat angles C4'-P-C4' energy: -162.467 flat angles P-C4'-P energy: -106.322 tors. eta vs tors. theta energy: -212.937 Dist. restrs. and SS energy: -173.724 (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: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -2283.512527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.512527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.610854 (E_RNA) where: Base-Base interactions energy: -1379.722 where: short stacking energy: -637.440 Base-Backbone interact. energy: -2.389 local terms energy: -729.499812 where: bonds (distance) C4'-P energy: -151.831 bonds (distance) P-C4' energy: -144.222 flat angles C4'-P-C4' energy: -149.978 flat angles P-C4'-P energy: -96.091 tors. eta vs tors. theta energy: -187.378 Dist. restrs. and SS energy: -171.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -2146.269392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.269392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.323724 (E_RNA) where: Base-Base interactions energy: -1293.858 where: short stacking energy: -611.205 Base-Backbone interact. energy: -1.374 local terms energy: -677.091011 where: bonds (distance) C4'-P energy: -123.373 bonds (distance) P-C4' energy: -121.412 flat angles C4'-P-C4' energy: -150.800 flat angles P-C4'-P energy: -94.560 tors. eta vs tors. theta energy: -186.946 Dist. restrs. and SS energy: -173.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1938.929213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.929213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.510251 (E_RNA) where: Base-Base interactions energy: -1125.391 where: short stacking energy: -547.175 Base-Backbone interact. energy: -2.031 local terms energy: -637.088286 where: bonds (distance) C4'-P energy: -121.505 bonds (distance) P-C4' energy: -129.907 flat angles C4'-P-C4' energy: -156.187 flat angles P-C4'-P energy: -90.855 tors. eta vs tors. theta energy: -138.635 Dist. restrs. and SS energy: -174.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1720.784296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.784296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.220228 (E_RNA) where: Base-Base interactions energy: -971.970 where: short stacking energy: -428.418 Base-Backbone interact. energy: 2.836 local terms energy: -584.086323 where: bonds (distance) C4'-P energy: -130.647 bonds (distance) P-C4' energy: -135.974 flat angles C4'-P-C4' energy: -130.680 flat angles P-C4'-P energy: -89.705 tors. eta vs tors. theta energy: -97.079 Dist. restrs. and SS energy: -167.564 (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: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1492.483910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.483910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.818251 (E_RNA) where: Base-Base interactions energy: -798.840 where: short stacking energy: -365.062 Base-Backbone interact. energy: -2.059 local terms energy: -515.919144 where: bonds (distance) C4'-P energy: -122.419 bonds (distance) P-C4' energy: -125.361 flat angles C4'-P-C4' energy: -117.059 flat angles P-C4'-P energy: -77.960 tors. eta vs tors. theta energy: -73.120 Dist. restrs. and SS energy: -175.666 (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: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1450.169602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.169602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.269034 (E_RNA) where: Base-Base interactions energy: -800.948 where: short stacking energy: -378.550 Base-Backbone interact. energy: -3.283 local terms energy: -461.038491 where: bonds (distance) C4'-P energy: -89.350 bonds (distance) P-C4' energy: -125.560 flat angles C4'-P-C4' energy: -123.970 flat angles P-C4'-P energy: -74.636 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: -184.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1258.613066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.613066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.861061 (E_RNA) where: Base-Base interactions energy: -621.210 where: short stacking energy: -277.313 Base-Backbone interact. energy: -2.364 local terms energy: -450.286750 where: bonds (distance) C4'-P energy: -119.189 bonds (distance) P-C4' energy: -125.634 flat angles C4'-P-C4' energy: -96.738 flat angles P-C4'-P energy: -84.913 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: -184.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1205.322326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.322326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.313087 (E_RNA) where: Base-Base interactions energy: -596.855 where: short stacking energy: -283.153 Base-Backbone interact. energy: 3.490 local terms energy: -424.948035 where: bonds (distance) C4'-P energy: -102.347 bonds (distance) P-C4' energy: -112.716 flat angles C4'-P-C4' energy: -112.817 flat angles P-C4'-P energy: -66.674 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: -187.009 (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: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -2466.876419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.876419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.025392 (E_RNA) where: Base-Base interactions energy: -1520.414 where: short stacking energy: -744.313 Base-Backbone interact. energy: -2.341 local terms energy: -775.271289 where: bonds (distance) C4'-P energy: -127.918 bonds (distance) P-C4' energy: -151.578 flat angles C4'-P-C4' energy: -167.477 flat angles P-C4'-P energy: -97.082 tors. eta vs tors. theta energy: -231.217 Dist. restrs. and SS energy: -168.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -2375.154555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.154555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.297897 (E_RNA) where: Base-Base interactions energy: -1425.142 where: short stacking energy: -687.156 Base-Backbone interact. energy: -2.879 local terms energy: -775.277480 where: bonds (distance) C4'-P energy: -150.326 bonds (distance) P-C4' energy: -150.291 flat angles C4'-P-C4' energy: -152.967 flat angles P-C4'-P energy: -109.279 tors. eta vs tors. theta energy: -212.415 Dist. restrs. and SS energy: -171.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -2263.296345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.296345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.404106 (E_RNA) where: Base-Base interactions energy: -1392.302 where: short stacking energy: -653.203 Base-Backbone interact. energy: -2.156 local terms energy: -699.945895 where: bonds (distance) C4'-P energy: -121.953 bonds (distance) P-C4' energy: -128.912 flat angles C4'-P-C4' energy: -153.690 flat angles P-C4'-P energy: -108.466 tors. eta vs tors. theta energy: -186.926 Dist. restrs. and SS energy: -168.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -2135.285413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.285413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.115517 (E_RNA) where: Base-Base interactions energy: -1271.767 where: short stacking energy: -560.842 Base-Backbone interact. energy: -0.359 local terms energy: -687.989568 where: bonds (distance) C4'-P energy: -138.579 bonds (distance) P-C4' energy: -140.056 flat angles C4'-P-C4' energy: -163.336 flat angles P-C4'-P energy: -87.629 tors. eta vs tors. theta energy: -158.390 Dist. restrs. and SS energy: -175.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1948.509566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.509566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.660813 (E_RNA) where: Base-Base interactions energy: -1144.088 where: short stacking energy: -501.124 Base-Backbone interact. energy: 0.448 local terms energy: -630.021453 where: bonds (distance) C4'-P energy: -131.139 bonds (distance) P-C4' energy: -147.387 flat angles C4'-P-C4' energy: -135.660 flat angles P-C4'-P energy: -94.003 tors. eta vs tors. theta energy: -121.832 Dist. restrs. and SS energy: -174.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1774.303253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.303253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.838618 (E_RNA) where: Base-Base interactions energy: -1015.741 where: short stacking energy: -501.299 Base-Backbone interact. energy: -3.086 local terms energy: -587.011779 where: bonds (distance) C4'-P energy: -116.211 bonds (distance) P-C4' energy: -110.284 flat angles C4'-P-C4' energy: -143.109 flat angles P-C4'-P energy: -89.358 tors. eta vs tors. theta energy: -128.049 Dist. restrs. and SS energy: -168.465 (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: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1495.285253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.285253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.212845 (E_RNA) where: Base-Base interactions energy: -813.347 where: short stacking energy: -372.772 Base-Backbone interact. energy: -2.174 local terms energy: -503.692615 where: bonds (distance) C4'-P energy: -111.365 bonds (distance) P-C4' energy: -132.580 flat angles C4'-P-C4' energy: -111.413 flat angles P-C4'-P energy: -71.465 tors. eta vs tors. theta energy: -76.870 Dist. restrs. and SS energy: -176.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1476.192385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.192385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.277733 (E_RNA) where: Base-Base interactions energy: -795.592 where: short stacking energy: -355.765 Base-Backbone interact. energy: 1.701 local terms energy: -496.387209 where: bonds (distance) C4'-P energy: -123.663 bonds (distance) P-C4' energy: -130.678 flat angles C4'-P-C4' energy: -119.671 flat angles P-C4'-P energy: -68.702 tors. eta vs tors. theta energy: -53.674 Dist. restrs. and SS energy: -185.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1307.103545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.103545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.200005 (E_RNA) where: Base-Base interactions energy: -670.176 where: short stacking energy: -332.342 Base-Backbone interact. energy: -3.695 local terms energy: -445.328366 where: bonds (distance) C4'-P energy: -105.519 bonds (distance) P-C4' energy: -108.229 flat angles C4'-P-C4' energy: -123.311 flat angles P-C4'-P energy: -58.476 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: -187.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1170.051446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.051446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.640350 (E_RNA) where: Base-Base interactions energy: -587.744 where: short stacking energy: -281.189 Base-Backbone interact. energy: 3.187 local terms energy: -419.083381 where: bonds (distance) C4'-P energy: -103.278 bonds (distance) P-C4' energy: -125.211 flat angles C4'-P-C4' energy: -105.763 flat angles P-C4'-P energy: -78.026 tors. eta vs tors. theta energy: -6.806 Dist. restrs. and SS energy: -166.411 (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: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -2510.091210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.091210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.193102 (E_RNA) where: Base-Base interactions energy: -1513.352 where: short stacking energy: -741.571 Base-Backbone interact. energy: -1.950 local terms energy: -820.890417 where: bonds (distance) C4'-P energy: -155.657 bonds (distance) P-C4' energy: -139.406 flat angles C4'-P-C4' energy: -166.929 flat angles P-C4'-P energy: -110.686 tors. eta vs tors. theta energy: -248.212 Dist. restrs. and SS energy: -173.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -2361.653793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.653793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.458788 (E_RNA) where: Base-Base interactions energy: -1418.513 where: short stacking energy: -684.512 Base-Backbone interact. energy: -1.445 local terms energy: -763.500804 where: bonds (distance) C4'-P energy: -133.873 bonds (distance) P-C4' energy: -154.432 flat angles C4'-P-C4' energy: -154.100 flat angles P-C4'-P energy: -114.158 tors. eta vs tors. theta energy: -206.938 Dist. restrs. and SS energy: -178.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -2222.212903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.212903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.659419 (E_RNA) where: Base-Base interactions energy: -1316.557 where: short stacking energy: -611.276 Base-Backbone interact. energy: -3.767 local terms energy: -734.335868 where: bonds (distance) C4'-P energy: -141.484 bonds (distance) P-C4' energy: -143.935 flat angles C4'-P-C4' energy: -155.467 flat angles P-C4'-P energy: -114.512 tors. eta vs tors. theta energy: -178.938 Dist. restrs. and SS energy: -167.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -2134.869232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.869232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.161837 (E_RNA) where: Base-Base interactions energy: -1283.989 where: short stacking energy: -586.757 Base-Backbone interact. energy: 0.734 local terms energy: -682.906897 where: bonds (distance) C4'-P energy: -117.783 bonds (distance) P-C4' energy: -134.437 flat angles C4'-P-C4' energy: -160.259 flat angles P-C4'-P energy: -105.378 tors. eta vs tors. theta energy: -165.050 Dist. restrs. and SS energy: -168.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1966.675516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.675516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.107308 (E_RNA) where: Base-Base interactions energy: -1150.635 where: short stacking energy: -522.782 Base-Backbone interact. energy: -1.434 local terms energy: -639.038375 where: bonds (distance) C4'-P energy: -123.967 bonds (distance) P-C4' energy: -131.844 flat angles C4'-P-C4' energy: -144.891 flat angles P-C4'-P energy: -96.441 tors. eta vs tors. theta energy: -141.895 Dist. restrs. and SS energy: -175.568 (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: 491 Temperature: 1.150000 Total energy: -1764.281168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.281168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.606469 (E_RNA) where: Base-Base interactions energy: -990.493 where: short stacking energy: -483.274 Base-Backbone interact. energy: 0.396 local terms energy: -602.510063 where: bonds (distance) C4'-P energy: -125.014 bonds (distance) P-C4' energy: -119.151 flat angles C4'-P-C4' energy: -139.673 flat angles P-C4'-P energy: -94.395 tors. eta vs tors. theta energy: -124.276 Dist. restrs. and SS energy: -171.675 (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: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1478.148774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.148774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.760675 (E_RNA) where: Base-Base interactions energy: -790.890 where: short stacking energy: -388.567 Base-Backbone interact. energy: 0.006 local terms energy: -510.877137 where: bonds (distance) C4'-P energy: -120.633 bonds (distance) P-C4' energy: -140.799 flat angles C4'-P-C4' energy: -108.754 flat angles P-C4'-P energy: -79.335 tors. eta vs tors. theta energy: -61.356 Dist. restrs. and SS energy: -176.388 (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: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1475.756355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.756355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.545101 (E_RNA) where: Base-Base interactions energy: -767.143 where: short stacking energy: -354.869 Base-Backbone interact. energy: -0.558 local terms energy: -526.843934 where: bonds (distance) C4'-P energy: -127.409 bonds (distance) P-C4' energy: -137.238 flat angles C4'-P-C4' energy: -122.356 flat angles P-C4'-P energy: -69.721 tors. eta vs tors. theta energy: -70.120 Dist. restrs. and SS energy: -181.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1280.759012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.759012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.504408 (E_RNA) where: Base-Base interactions energy: -621.785 where: short stacking energy: -275.137 Base-Backbone interact. energy: 2.407 local terms energy: -482.125660 where: bonds (distance) C4'-P energy: -115.038 bonds (distance) P-C4' energy: -128.849 flat angles C4'-P-C4' energy: -125.613 flat angles P-C4'-P energy: -73.477 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: -179.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1250.079016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.079016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.110750 (E_RNA) where: Base-Base interactions energy: -639.423 where: short stacking energy: -291.113 Base-Backbone interact. energy: -0.700 local terms energy: -431.988001 where: bonds (distance) C4'-P energy: -126.024 bonds (distance) P-C4' energy: -113.416 flat angles C4'-P-C4' energy: -93.851 flat angles P-C4'-P energy: -71.877 tors. eta vs tors. theta energy: -26.819 Dist. restrs. and SS energy: -177.968 (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: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -2472.153366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.153366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.203857 (E_RNA) where: Base-Base interactions energy: -1485.850 where: short stacking energy: -720.831 Base-Backbone interact. energy: -1.137 local terms energy: -807.216576 where: bonds (distance) C4'-P energy: -149.289 bonds (distance) P-C4' energy: -137.235 flat angles C4'-P-C4' energy: -167.915 flat angles P-C4'-P energy: -109.320 tors. eta vs tors. theta energy: -243.458 Dist. restrs. and SS energy: -177.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -2377.141182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.141182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.003093 (E_RNA) where: Base-Base interactions energy: -1430.428 where: short stacking energy: -696.948 Base-Backbone interact. energy: 3.062 local terms energy: -776.637064 where: bonds (distance) C4'-P energy: -135.278 bonds (distance) P-C4' energy: -146.565 flat angles C4'-P-C4' energy: -163.914 flat angles P-C4'-P energy: -117.239 tors. eta vs tors. theta energy: -213.641 Dist. restrs. and SS energy: -173.138 (S_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: 492 Temperature: 1.000000 Total energy: -2239.425535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.425535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.311268 (E_RNA) where: Base-Base interactions energy: -1341.151 where: short stacking energy: -626.341 Base-Backbone interact. energy: -2.488 local terms energy: -723.671902 where: bonds (distance) C4'-P energy: -136.153 bonds (distance) P-C4' energy: -148.667 flat angles C4'-P-C4' energy: -158.845 flat angles P-C4'-P energy: -99.963 tors. eta vs tors. theta energy: -180.045 Dist. restrs. and SS energy: -172.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -2133.600813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.600813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.967246 (E_RNA) where: Base-Base interactions energy: -1271.701 where: short stacking energy: -562.339 Base-Backbone interact. energy: -0.004 local terms energy: -689.262502 where: bonds (distance) C4'-P energy: -136.452 bonds (distance) P-C4' energy: -132.552 flat angles C4'-P-C4' energy: -151.232 flat angles P-C4'-P energy: -106.559 tors. eta vs tors. theta energy: -162.467 Dist. restrs. and SS energy: -172.634 (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: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1910.165328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.165328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.407500 (E_RNA) where: Base-Base interactions energy: -1150.913 where: short stacking energy: -527.950 Base-Backbone interact. energy: 1.013 local terms energy: -583.507053 where: bonds (distance) C4'-P energy: -115.823 bonds (distance) P-C4' energy: -124.633 flat angles C4'-P-C4' energy: -129.354 flat angles P-C4'-P energy: -86.862 tors. eta vs tors. theta energy: -126.836 Dist. restrs. and SS energy: -176.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1724.363727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.363727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.986522 (E_RNA) where: Base-Base interactions energy: -981.665 where: short stacking energy: -448.193 Base-Backbone interact. energy: -2.046 local terms energy: -562.275720 where: bonds (distance) C4'-P energy: -126.506 bonds (distance) P-C4' energy: -125.301 flat angles C4'-P-C4' energy: -117.919 flat angles P-C4'-P energy: -75.234 tors. eta vs tors. theta energy: -117.316 Dist. restrs. and SS energy: -178.377 (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: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1479.887602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.887602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.611285 (E_RNA) where: Base-Base interactions energy: -750.298 where: short stacking energy: -355.527 Base-Backbone interact. energy: -0.885 local terms energy: -551.428281 where: bonds (distance) C4'-P energy: -111.575 bonds (distance) P-C4' energy: -132.621 flat angles C4'-P-C4' energy: -124.482 flat angles P-C4'-P energy: -102.602 tors. eta vs tors. theta energy: -80.148 Dist. restrs. and SS energy: -177.276 (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: 492 Temperature: 1.250000 Total energy: -1430.551982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.551982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.807914 (E_RNA) where: Base-Base interactions energy: -750.094 where: short stacking energy: -365.264 Base-Backbone interact. energy: -3.329 local terms energy: -495.385110 where: bonds (distance) C4'-P energy: -123.298 bonds (distance) P-C4' energy: -132.544 flat angles C4'-P-C4' energy: -125.756 flat angles P-C4'-P energy: -53.916 tors. eta vs tors. theta energy: -59.871 Dist. restrs. and SS energy: -181.744 (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: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1255.384409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.384409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.345691 (E_RNA) where: Base-Base interactions energy: -644.226 where: short stacking energy: -283.594 Base-Backbone interact. energy: -1.463 local terms energy: -424.656597 where: bonds (distance) C4'-P energy: -108.574 bonds (distance) P-C4' energy: -118.280 flat angles C4'-P-C4' energy: -112.556 flat angles P-C4'-P energy: -68.336 tors. eta vs tors. theta energy: -16.911 Dist. restrs. and SS energy: -185.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1208.760853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.760853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.550744 (E_RNA) where: Base-Base interactions energy: -591.263 where: short stacking energy: -243.731 Base-Backbone interact. energy: 7.545 local terms energy: -437.833033 where: bonds (distance) C4'-P energy: -111.957 bonds (distance) P-C4' energy: -117.035 flat angles C4'-P-C4' energy: -109.208 flat angles P-C4'-P energy: -82.135 tors. eta vs tors. theta energy: -17.499 Dist. restrs. and SS energy: -187.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -2473.324153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.324153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.496440 (E_RNA) where: Base-Base interactions energy: -1504.457 where: short stacking energy: -710.724 Base-Backbone interact. energy: 1.100 local terms energy: -792.139344 where: bonds (distance) C4'-P energy: -137.446 bonds (distance) P-C4' energy: -153.141 flat angles C4'-P-C4' energy: -175.292 flat angles P-C4'-P energy: -96.593 tors. eta vs tors. theta energy: -229.667 Dist. restrs. and SS energy: -177.828 (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: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -2357.955009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.955009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.744428 (E_RNA) where: Base-Base interactions energy: -1406.880 where: short stacking energy: -679.456 Base-Backbone interact. energy: -1.245 local terms energy: -774.620060 where: bonds (distance) C4'-P energy: -150.180 bonds (distance) P-C4' energy: -137.725 flat angles C4'-P-C4' energy: -162.821 flat angles P-C4'-P energy: -115.323 tors. eta vs tors. theta energy: -208.571 Dist. restrs. and SS energy: -175.211 (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: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -2266.858051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.858051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.447911 (E_RNA) where: Base-Base interactions energy: -1392.852 where: short stacking energy: -649.974 Base-Backbone interact. energy: 2.436 local terms energy: -702.032279 where: bonds (distance) C4'-P energy: -124.102 bonds (distance) P-C4' energy: -141.754 flat angles C4'-P-C4' energy: -163.054 flat angles P-C4'-P energy: -101.042 tors. eta vs tors. theta energy: -172.080 Dist. restrs. and SS energy: -174.410 (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: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -2157.301311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.301311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.489834 (E_RNA) where: Base-Base interactions energy: -1280.083 where: short stacking energy: -606.832 Base-Backbone interact. energy: -1.063 local terms energy: -701.343318 where: bonds (distance) C4'-P energy: -130.723 bonds (distance) P-C4' energy: -142.534 flat angles C4'-P-C4' energy: -144.742 flat angles P-C4'-P energy: -102.690 tors. eta vs tors. theta energy: -180.654 Dist. restrs. and SS energy: -174.811 (S_DIST_RNA) chem. 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: -1912.951940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.951940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.071450 (E_RNA) where: Base-Base interactions energy: -1123.873 where: short stacking energy: -515.677 Base-Backbone interact. energy: -2.574 local terms energy: -605.625038 where: bonds (distance) C4'-P energy: -127.690 bonds (distance) P-C4' energy: -132.316 flat angles C4'-P-C4' energy: -140.727 flat angles P-C4'-P energy: -79.278 tors. eta vs tors. theta energy: -125.615 Dist. restrs. and SS energy: -180.880 (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: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1659.885569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.885569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.050798 (E_RNA) where: Base-Base interactions energy: -928.348 where: short stacking energy: -431.178 Base-Backbone interact. energy: -3.251 local terms energy: -546.452094 where: bonds (distance) C4'-P energy: -126.113 bonds (distance) P-C4' energy: -116.565 flat angles C4'-P-C4' energy: -127.195 flat angles P-C4'-P energy: -81.829 tors. eta vs tors. theta energy: -94.751 Dist. restrs. and SS energy: -181.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1509.966989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.966989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.112875 (E_RNA) where: Base-Base interactions energy: -805.789 where: short stacking energy: -378.246 Base-Backbone interact. energy: -0.018 local terms energy: -527.306601 where: bonds (distance) C4'-P energy: -126.552 bonds (distance) P-C4' energy: -125.392 flat angles C4'-P-C4' energy: -135.515 flat angles P-C4'-P energy: -70.688 tors. eta vs tors. theta energy: -69.159 Dist. restrs. and SS energy: -176.854 (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: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1420.899753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.899753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.382673 (E_RNA) where: Base-Base interactions energy: -739.737 where: short stacking energy: -335.857 Base-Backbone interact. energy: -2.312 local terms energy: -506.334144 where: bonds (distance) C4'-P energy: -117.100 bonds (distance) P-C4' energy: -133.497 flat angles C4'-P-C4' energy: -130.258 flat angles P-C4'-P energy: -74.871 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: -172.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1295.006445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.006445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.556571 (E_RNA) where: Base-Base interactions energy: -647.029 where: short stacking energy: -303.658 Base-Backbone interact. energy: 9.204 local terms energy: -480.732028 where: bonds (distance) C4'-P energy: -116.105 bonds (distance) P-C4' energy: -141.925 flat angles C4'-P-C4' energy: -99.954 flat angles P-C4'-P energy: -75.549 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: -176.450 (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: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1223.417007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.417007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.163425 (E_RNA) where: Base-Base interactions energy: -609.367 where: short stacking energy: -277.979 Base-Backbone interact. energy: 0.173 local terms energy: -425.968795 where: bonds (distance) C4'-P energy: -104.451 bonds (distance) P-C4' energy: -115.271 flat angles C4'-P-C4' energy: -105.206 flat angles P-C4'-P energy: -72.221 tors. eta vs tors. theta energy: -28.820 Dist. restrs. and SS energy: -188.254 (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: 494 Temperature: 0.900000 Total energy: -2449.501886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.501886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.674878 (E_RNA) where: Base-Base interactions energy: -1487.459 where: short stacking energy: -736.938 Base-Backbone interact. energy: -0.258 local terms energy: -788.957282 where: bonds (distance) C4'-P energy: -135.318 bonds (distance) P-C4' energy: -149.263 flat angles C4'-P-C4' energy: -164.259 flat angles P-C4'-P energy: -118.810 tors. eta vs tors. theta energy: -221.307 Dist. restrs. and SS energy: -172.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -2377.145743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.145743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.732613 (E_RNA) where: Base-Base interactions energy: -1449.239 where: short stacking energy: -683.196 Base-Backbone interact. energy: -2.647 local terms energy: -754.846568 where: bonds (distance) C4'-P energy: -135.578 bonds (distance) P-C4' energy: -140.461 flat angles C4'-P-C4' energy: -166.792 flat angles P-C4'-P energy: -107.571 tors. eta vs tors. theta energy: -204.445 Dist. restrs. and SS energy: -170.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -2265.802988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.802988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.606962 (E_RNA) where: Base-Base interactions energy: -1376.247 where: short stacking energy: -633.355 Base-Backbone interact. energy: -0.666 local terms energy: -718.694731 where: bonds (distance) C4'-P energy: -129.971 bonds (distance) P-C4' energy: -141.971 flat angles C4'-P-C4' energy: -152.801 flat angles P-C4'-P energy: -103.489 tors. eta vs tors. theta energy: -190.463 Dist. restrs. and SS energy: -170.196 (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: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -2175.500558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.500558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.613014 (E_RNA) where: Base-Base interactions energy: -1290.200 where: short stacking energy: -605.439 Base-Backbone interact. energy: -3.021 local terms energy: -707.391556 where: bonds (distance) C4'-P energy: -130.545 bonds (distance) P-C4' energy: -141.403 flat angles C4'-P-C4' energy: -152.643 flat angles P-C4'-P energy: -99.023 tors. eta vs tors. theta energy: -183.777 Dist. restrs. and SS energy: -174.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1939.516809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.516809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.302383 (E_RNA) where: Base-Base interactions energy: -1094.663 where: short stacking energy: -477.390 Base-Backbone interact. energy: 1.647 local terms energy: -669.287157 where: bonds (distance) C4'-P energy: -145.547 bonds (distance) P-C4' energy: -147.852 flat angles C4'-P-C4' energy: -140.411 flat angles P-C4'-P energy: -116.003 tors. eta vs tors. theta energy: -119.474 Dist. restrs. and SS energy: -177.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1671.094448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.094448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.629871 (E_RNA) where: Base-Base interactions energy: -930.058 where: short stacking energy: -433.586 Base-Backbone interact. energy: -3.456 local terms energy: -563.115721 where: bonds (distance) C4'-P energy: -112.826 bonds (distance) P-C4' energy: -122.794 flat angles C4'-P-C4' energy: -135.938 flat angles P-C4'-P energy: -75.865 tors. eta vs tors. theta energy: -115.692 Dist. restrs. and SS energy: -174.465 (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: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1506.124089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.124089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.429593 (E_RNA) where: Base-Base interactions energy: -822.576 where: short stacking energy: -398.595 Base-Backbone interact. energy: -4.098 local terms energy: -492.755892 where: bonds (distance) C4'-P energy: -111.988 bonds (distance) P-C4' energy: -105.606 flat angles C4'-P-C4' energy: -119.989 flat angles P-C4'-P energy: -64.120 tors. eta vs tors. theta energy: -91.054 Dist. restrs. and SS energy: -186.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1459.643528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.643528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.757162 (E_RNA) where: Base-Base interactions energy: -812.903 where: short stacking energy: -375.707 Base-Backbone interact. energy: -5.259 local terms energy: -459.594428 where: bonds (distance) C4'-P energy: -96.659 bonds (distance) P-C4' energy: -134.849 flat angles C4'-P-C4' energy: -92.137 flat angles P-C4'-P energy: -59.372 tors. eta vs tors. theta energy: -76.578 Dist. restrs. and SS energy: -181.886 (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: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1202.420704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.420704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.664958 (E_RNA) where: Base-Base interactions energy: -580.035 where: short stacking energy: -262.396 Base-Backbone interact. energy: 5.383 local terms energy: -439.012932 where: bonds (distance) C4'-P energy: -133.665 bonds (distance) P-C4' energy: -114.436 flat angles C4'-P-C4' energy: -101.466 flat angles P-C4'-P energy: -63.258 tors. eta vs tors. theta energy: -26.188 Dist. restrs. and SS energy: -188.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1249.470763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.470763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.867280 (E_RNA) where: Base-Base interactions energy: -636.600 where: short stacking energy: -302.349 Base-Backbone interact. energy: 0.907 local terms energy: -421.173703 where: bonds (distance) C4'-P energy: -94.426 bonds (distance) P-C4' energy: -102.383 flat angles C4'-P-C4' energy: -114.694 flat angles P-C4'-P energy: -69.766 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: -192.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -2457.893460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.893460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.233542 (E_RNA) where: Base-Base interactions energy: -1477.417 where: short stacking energy: -729.095 Base-Backbone interact. energy: -4.454 local terms energy: -801.362793 where: bonds (distance) C4'-P energy: -154.258 bonds (distance) P-C4' energy: -134.120 flat angles C4'-P-C4' energy: -157.901 flat angles P-C4'-P energy: -123.779 tors. eta vs tors. theta energy: -231.306 Dist. restrs. and SS energy: -174.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -2389.603265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.603265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.378229 (E_RNA) where: Base-Base interactions energy: -1430.147 where: short stacking energy: -688.434 Base-Backbone interact. energy: -0.457 local terms energy: -787.774740 where: bonds (distance) C4'-P energy: -143.139 bonds (distance) P-C4' energy: -153.930 flat angles C4'-P-C4' energy: -170.763 flat angles P-C4'-P energy: -105.308 tors. eta vs tors. theta energy: -214.636 Dist. restrs. and SS energy: -171.225 (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: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -2267.399349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.399349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.349996 (E_RNA) where: Base-Base interactions energy: -1378.700 where: short stacking energy: -638.539 Base-Backbone interact. energy: -0.809 local terms energy: -715.841589 where: bonds (distance) C4'-P energy: -142.071 bonds (distance) P-C4' energy: -139.095 flat angles C4'-P-C4' energy: -154.042 flat angles P-C4'-P energy: -90.660 tors. eta vs tors. theta energy: -189.973 Dist. restrs. and SS energy: -172.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -2170.014920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.014920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.780764 (E_RNA) where: Base-Base interactions energy: -1285.491 where: short stacking energy: -597.330 Base-Backbone interact. energy: -0.942 local terms energy: -704.348129 where: bonds (distance) C4'-P energy: -125.724 bonds (distance) P-C4' energy: -135.572 flat angles C4'-P-C4' energy: -152.996 flat angles P-C4'-P energy: -99.134 tors. eta vs tors. theta energy: -190.921 Dist. restrs. and SS energy: -179.234 (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: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1945.073721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.073721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.785816 (E_RNA) where: Base-Base interactions energy: -1134.872 where: short stacking energy: -492.381 Base-Backbone interact. energy: 0.140 local terms energy: -639.053747 where: bonds (distance) C4'-P energy: -121.482 bonds (distance) P-C4' energy: -132.042 flat angles C4'-P-C4' energy: -143.780 flat angles P-C4'-P energy: -99.722 tors. eta vs tors. theta energy: -142.027 Dist. restrs. and SS energy: -171.288 (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: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1673.906924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.906924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.250087 (E_RNA) where: Base-Base interactions energy: -920.290 where: short stacking energy: -426.886 Base-Backbone interact. energy: -0.036 local terms energy: -574.924137 where: bonds (distance) C4'-P energy: -126.866 bonds (distance) P-C4' energy: -145.672 flat angles C4'-P-C4' energy: -127.346 flat angles P-C4'-P energy: -72.668 tors. eta vs tors. theta energy: -102.373 Dist. restrs. and SS energy: -178.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1465.910269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.910269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.399198 (E_RNA) where: Base-Base interactions energy: -734.249 where: short stacking energy: -340.850 Base-Backbone interact. energy: 2.268 local terms energy: -542.418242 where: bonds (distance) C4'-P energy: -144.339 bonds (distance) P-C4' energy: -132.315 flat angles C4'-P-C4' energy: -122.682 flat angles P-C4'-P energy: -79.955 tors. eta vs tors. theta energy: -63.127 Dist. restrs. and SS energy: -191.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1543.933316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.933316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.198958 (E_RNA) where: Base-Base interactions energy: -841.058 where: short stacking energy: -389.828 Base-Backbone interact. energy: 1.222 local terms energy: -517.362681 where: bonds (distance) C4'-P energy: -118.442 bonds (distance) P-C4' energy: -116.879 flat angles C4'-P-C4' energy: -124.234 flat angles P-C4'-P energy: -81.361 tors. eta vs tors. theta energy: -76.446 Dist. restrs. and SS energy: -186.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1187.468353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.468353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.136035 (E_RNA) where: Base-Base interactions energy: -569.076 where: short stacking energy: -276.385 Base-Backbone interact. energy: 3.334 local terms energy: -443.394180 where: bonds (distance) C4'-P energy: -117.325 bonds (distance) P-C4' energy: -132.526 flat angles C4'-P-C4' energy: -110.985 flat angles P-C4'-P energy: -57.770 tors. eta vs tors. theta energy: -24.787 Dist. restrs. and SS energy: -178.332 (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: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1171.037982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.037982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.091126 (E_RNA) where: Base-Base interactions energy: -586.556 where: short stacking energy: -279.224 Base-Backbone interact. energy: 4.371 local terms energy: -410.906775 where: bonds (distance) C4'-P energy: -103.473 bonds (distance) P-C4' energy: -118.736 flat angles C4'-P-C4' energy: -105.857 flat angles P-C4'-P energy: -73.449 tors. eta vs tors. theta energy: -9.392 Dist. restrs. and SS energy: -177.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -2481.222515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.222515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.057481 (E_RNA) where: Base-Base interactions energy: -1497.524 where: short stacking energy: -730.512 Base-Backbone interact. energy: -1.836 local terms energy: -805.697923 where: bonds (distance) C4'-P energy: -143.576 bonds (distance) P-C4' energy: -151.035 flat angles C4'-P-C4' energy: -176.814 flat angles P-C4'-P energy: -111.023 tors. eta vs tors. theta energy: -223.251 Dist. restrs. and SS energy: -176.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -2371.198039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.198039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.518771 (E_RNA) where: Base-Base interactions energy: -1407.042 where: short stacking energy: -680.844 Base-Backbone interact. energy: 0.052 local terms energy: -789.528673 where: bonds (distance) C4'-P energy: -152.905 bonds (distance) P-C4' energy: -174.554 flat angles C4'-P-C4' energy: -153.412 flat angles P-C4'-P energy: -96.413 tors. eta vs tors. theta energy: -212.245 Dist. restrs. and SS energy: -174.679 (S_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: 496 Temperature: 1.000000 Total energy: -2283.777188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.777188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.663762 (E_RNA) where: Base-Base interactions energy: -1383.823 where: short stacking energy: -667.025 Base-Backbone interact. energy: -3.034 local terms energy: -719.806788 where: bonds (distance) C4'-P energy: -136.651 bonds (distance) P-C4' energy: -134.449 flat angles C4'-P-C4' energy: -145.499 flat angles P-C4'-P energy: -98.844 tors. eta vs tors. theta energy: -204.364 Dist. restrs. and SS energy: -177.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -2173.448675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.448675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.680842 (E_RNA) where: Base-Base interactions energy: -1290.204 where: short stacking energy: -613.973 Base-Backbone interact. energy: 1.520 local terms energy: -714.996922 where: bonds (distance) C4'-P energy: -124.263 bonds (distance) P-C4' energy: -137.093 flat angles C4'-P-C4' energy: -161.514 flat angles P-C4'-P energy: -110.372 tors. eta vs tors. theta energy: -181.755 Dist. restrs. and SS energy: -169.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1980.883920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.883920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.881678 (E_RNA) where: Base-Base interactions energy: -1155.876 where: short stacking energy: -518.684 Base-Backbone interact. energy: -4.114 local terms energy: -644.892363 where: bonds (distance) C4'-P energy: -138.034 bonds (distance) P-C4' energy: -129.297 flat angles C4'-P-C4' energy: -140.957 flat angles P-C4'-P energy: -93.513 tors. eta vs tors. theta energy: -143.091 Dist. restrs. and SS energy: -176.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1706.690601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.690601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.451404 (E_RNA) where: Base-Base interactions energy: -939.679 where: short stacking energy: -454.959 Base-Backbone interact. energy: -2.195 local terms energy: -596.577219 where: bonds (distance) C4'-P energy: -119.335 bonds (distance) P-C4' energy: -143.874 flat angles C4'-P-C4' energy: -139.012 flat angles P-C4'-P energy: -95.164 tors. eta vs tors. theta energy: -99.191 Dist. restrs. and SS energy: -168.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1551.585174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.585174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.874682 (E_RNA) where: Base-Base interactions energy: -871.018 where: short stacking energy: -391.675 Base-Backbone interact. energy: -1.602 local terms energy: -499.254722 where: bonds (distance) C4'-P energy: -128.486 bonds (distance) P-C4' energy: -97.720 flat angles C4'-P-C4' energy: -105.575 flat angles P-C4'-P energy: -80.309 tors. eta vs tors. theta energy: -87.165 Dist. restrs. and SS energy: -179.710 (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: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1372.669536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.669536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.253078 (E_RNA) where: Base-Base interactions energy: -729.211 where: short stacking energy: -350.608 Base-Backbone interact. energy: 2.818 local terms energy: -467.859372 where: bonds (distance) C4'-P energy: -110.979 bonds (distance) P-C4' energy: -107.447 flat angles C4'-P-C4' energy: -127.208 flat angles P-C4'-P energy: -77.279 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: -178.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1239.679726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.679726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.569041 (E_RNA) where: Base-Base interactions energy: -640.126 where: short stacking energy: -317.363 Base-Backbone interact. energy: -3.137 local terms energy: -423.306078 where: bonds (distance) C4'-P energy: -107.143 bonds (distance) P-C4' energy: -100.786 flat angles C4'-P-C4' energy: -110.422 flat angles P-C4'-P energy: -66.062 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: -173.111 (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: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -1124.353519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.353519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.344499 (E_RNA) where: Base-Base interactions energy: -531.344 where: short stacking energy: -259.330 Base-Backbone interact. energy: -2.544 local terms energy: -404.456146 where: bonds (distance) C4'-P energy: -106.183 bonds (distance) P-C4' energy: -113.390 flat angles C4'-P-C4' energy: -105.850 flat angles P-C4'-P energy: -64.679 tors. eta vs tors. theta energy: -14.354 Dist. restrs. and SS energy: -186.009 (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: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -2473.271139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.271139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.678379 (E_RNA) where: Base-Base interactions energy: -1514.846 where: short stacking energy: -724.344 Base-Backbone interact. energy: 0.077 local terms energy: -788.908946 where: bonds (distance) C4'-P energy: -145.197 bonds (distance) P-C4' energy: -136.799 flat angles C4'-P-C4' energy: -165.567 flat angles P-C4'-P energy: -119.982 tors. eta vs tors. theta energy: -221.365 Dist. restrs. and SS energy: -169.593 (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: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -2368.243037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.243037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.074456 (E_RNA) where: Base-Base interactions energy: -1425.867 where: short stacking energy: -682.805 Base-Backbone interact. energy: 1.304 local terms energy: -768.510944 where: bonds (distance) C4'-P energy: -147.164 bonds (distance) P-C4' energy: -150.113 flat angles C4'-P-C4' energy: -165.049 flat angles P-C4'-P energy: -105.943 tors. eta vs tors. theta energy: -200.241 Dist. restrs. and SS energy: -175.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -2304.748540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.748540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.792811 (E_RNA) where: Base-Base interactions energy: -1396.508 where: short stacking energy: -665.596 Base-Backbone interact. energy: -1.194 local terms energy: -735.090619 where: bonds (distance) C4'-P energy: -133.041 bonds (distance) P-C4' energy: -140.978 flat angles C4'-P-C4' energy: -155.342 flat angles P-C4'-P energy: -100.297 tors. eta vs tors. theta energy: -205.432 Dist. restrs. and SS energy: -171.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -2166.171832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.171832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.477643 (E_RNA) where: Base-Base interactions energy: -1309.255 where: short stacking energy: -620.689 Base-Backbone interact. energy: -1.111 local terms energy: -681.111922 where: bonds (distance) C4'-P energy: -119.924 bonds (distance) P-C4' energy: -138.550 flat angles C4'-P-C4' energy: -138.920 flat angles P-C4'-P energy: -101.298 tors. eta vs tors. theta energy: -182.419 Dist. restrs. and SS energy: -174.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1980.901674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.901674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.224725 (E_RNA) where: Base-Base interactions energy: -1189.080 where: short stacking energy: -514.116 Base-Backbone interact. energy: -2.035 local terms energy: -614.109727 where: bonds (distance) C4'-P energy: -123.117 bonds (distance) P-C4' energy: -128.771 flat angles C4'-P-C4' energy: -141.922 flat angles P-C4'-P energy: -81.074 tors. eta vs tors. theta energy: -139.226 Dist. restrs. and SS energy: -175.677 (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: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1766.066742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.066742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.448316 (E_RNA) where: Base-Base interactions energy: -996.725 where: short stacking energy: -453.636 Base-Backbone interact. energy: -3.250 local terms energy: -589.473522 where: bonds (distance) C4'-P energy: -133.204 bonds (distance) P-C4' energy: -137.235 flat angles C4'-P-C4' energy: -120.574 flat angles P-C4'-P energy: -95.108 tors. eta vs tors. theta energy: -103.353 Dist. restrs. and SS energy: -176.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1569.420713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.420713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.118688 (E_RNA) where: Base-Base interactions energy: -874.498 where: short stacking energy: -384.942 Base-Backbone interact. energy: 3.960 local terms energy: -509.580897 where: bonds (distance) C4'-P energy: -132.142 bonds (distance) P-C4' energy: -119.165 flat angles C4'-P-C4' energy: -122.872 flat angles P-C4'-P energy: -57.444 tors. eta vs tors. theta energy: -77.958 Dist. restrs. and SS energy: -189.302 (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: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -1490.681633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.681633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.119364 (E_RNA) where: Base-Base interactions energy: -816.454 where: short stacking energy: -386.066 Base-Backbone interact. energy: -0.663 local terms energy: -510.002346 where: bonds (distance) C4'-P energy: -137.331 bonds (distance) P-C4' energy: -128.234 flat angles C4'-P-C4' energy: -106.793 flat angles P-C4'-P energy: -66.206 tors. eta vs tors. theta energy: -71.437 Dist. restrs. and SS energy: -163.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1247.263592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.263592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.375563 (E_RNA) where: Base-Base interactions energy: -618.292 where: short stacking energy: -283.697 Base-Backbone interact. energy: -1.409 local terms energy: -448.674129 where: bonds (distance) C4'-P energy: -122.221 bonds (distance) P-C4' energy: -114.101 flat angles C4'-P-C4' energy: -111.909 flat angles P-C4'-P energy: -76.855 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: -178.888 (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: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1186.107701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.107701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.259627 (E_RNA) where: Base-Base interactions energy: -591.231 where: short stacking energy: -252.806 Base-Backbone interact. energy: -3.458 local terms energy: -421.570530 where: bonds (distance) C4'-P energy: -121.504 bonds (distance) P-C4' energy: -100.110 flat angles C4'-P-C4' energy: -124.388 flat angles P-C4'-P energy: -43.644 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: -169.848 (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: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -2469.409341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.409341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.678798 (E_RNA) where: Base-Base interactions energy: -1524.089 where: short stacking energy: -751.719 Base-Backbone interact. energy: -1.860 local terms energy: -770.729628 where: bonds (distance) C4'-P energy: -136.969 bonds (distance) P-C4' energy: -135.621 flat angles C4'-P-C4' energy: -165.125 flat angles P-C4'-P energy: -120.259 tors. eta vs tors. theta energy: -212.755 Dist. restrs. and SS energy: -172.731 (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: 10 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -2362.076370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.076370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.140928 (E_RNA) where: Base-Base interactions energy: -1440.383 where: short stacking energy: -705.359 Base-Backbone interact. energy: -1.848 local terms energy: -751.909518 where: bonds (distance) C4'-P energy: -134.524 bonds (distance) P-C4' energy: -138.722 flat angles C4'-P-C4' energy: -171.612 flat angles P-C4'-P energy: -100.856 tors. eta vs tors. theta energy: -206.196 Dist. restrs. and SS energy: -167.935 (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: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -2324.266964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.266964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.235612 (E_RNA) where: Base-Base interactions energy: -1402.113 where: short stacking energy: -677.427 Base-Backbone interact. energy: -3.469 local terms energy: -745.652645 where: bonds (distance) C4'-P energy: -128.915 bonds (distance) P-C4' energy: -147.008 flat angles C4'-P-C4' energy: -143.699 flat angles P-C4'-P energy: -109.848 tors. eta vs tors. theta energy: -216.182 Dist. restrs. and SS energy: -173.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -2133.292401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.292401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.106088 (E_RNA) where: Base-Base interactions energy: -1300.690 where: short stacking energy: -605.158 Base-Backbone interact. energy: -2.294 local terms energy: -663.121988 where: bonds (distance) C4'-P energy: -110.638 bonds (distance) P-C4' energy: -130.874 flat angles C4'-P-C4' energy: -149.383 flat angles P-C4'-P energy: -98.370 tors. eta vs tors. theta energy: -173.857 Dist. restrs. and SS energy: -167.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1996.076329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.076329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.259015 (E_RNA) where: Base-Base interactions energy: -1190.189 where: short stacking energy: -566.071 Base-Backbone interact. energy: -2.452 local terms energy: -625.618791 where: bonds (distance) C4'-P energy: -121.872 bonds (distance) P-C4' energy: -101.243 flat angles C4'-P-C4' energy: -151.292 flat angles P-C4'-P energy: -101.530 tors. eta vs tors. theta energy: -149.682 Dist. restrs. and SS energy: -177.817 (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: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1737.584832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.584832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.505138 (E_RNA) where: Base-Base interactions energy: -972.844 where: short stacking energy: -428.495 Base-Backbone interact. energy: -0.382 local terms energy: -592.279598 where: bonds (distance) C4'-P energy: -126.879 bonds (distance) P-C4' energy: -129.879 flat angles C4'-P-C4' energy: -134.907 flat angles P-C4'-P energy: -103.026 tors. eta vs tors. theta energy: -97.590 Dist. restrs. and SS energy: -172.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1573.292924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.292924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.879173 (E_RNA) where: Base-Base interactions energy: -867.897 where: short stacking energy: -403.107 Base-Backbone interact. energy: -4.875 local terms energy: -505.107326 where: bonds (distance) C4'-P energy: -109.633 bonds (distance) P-C4' energy: -129.260 flat angles C4'-P-C4' energy: -114.987 flat angles P-C4'-P energy: -65.934 tors. eta vs tors. theta energy: -85.294 Dist. restrs. and SS energy: -195.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1439.958378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.958378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.746296 (E_RNA) where: Base-Base interactions energy: -742.499 where: short stacking energy: -336.790 Base-Backbone interact. energy: 1.374 local terms energy: -508.621224 where: bonds (distance) C4'-P energy: -114.713 bonds (distance) P-C4' energy: -111.817 flat angles C4'-P-C4' energy: -138.104 flat angles P-C4'-P energy: -76.566 tors. eta vs tors. theta energy: -67.421 Dist. restrs. and SS energy: -190.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1250.224998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.224998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.965403 (E_RNA) where: Base-Base interactions energy: -630.941 where: short stacking energy: -281.246 Base-Backbone interact. energy: -0.553 local terms energy: -433.471944 where: bonds (distance) C4'-P energy: -103.624 bonds (distance) P-C4' energy: -124.030 flat angles C4'-P-C4' energy: -107.391 flat angles P-C4'-P energy: -70.131 tors. eta vs tors. theta energy: -28.296 Dist. restrs. and SS energy: -185.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1132.390035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.390035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.687477 (E_RNA) where: Base-Base interactions energy: -522.425 where: short stacking energy: -250.627 Base-Backbone interact. energy: 5.804 local terms energy: -439.066267 where: bonds (distance) C4'-P energy: -114.592 bonds (distance) P-C4' energy: -115.459 flat angles C4'-P-C4' energy: -100.105 flat angles P-C4'-P energy: -74.984 tors. eta vs tors. theta energy: -33.927 Dist. restrs. and SS energy: -176.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -2471.289871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.289871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.497401 (E_RNA) where: Base-Base interactions energy: -1509.346 where: short stacking energy: -750.157 Base-Backbone interact. energy: -2.128 local terms energy: -784.023354 where: bonds (distance) C4'-P energy: -134.108 bonds (distance) P-C4' energy: -143.210 flat angles C4'-P-C4' energy: -174.854 flat angles P-C4'-P energy: -102.296 tors. eta vs tors. theta energy: -229.556 Dist. restrs. and SS energy: -175.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -2364.091233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.091233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.843616 (E_RNA) where: Base-Base interactions energy: -1450.697 where: short stacking energy: -674.450 Base-Backbone interact. energy: -2.149 local terms energy: -739.998057 where: bonds (distance) C4'-P energy: -134.302 bonds (distance) P-C4' energy: -138.355 flat angles C4'-P-C4' energy: -155.831 flat angles P-C4'-P energy: -109.543 tors. eta vs tors. theta energy: -201.967 Dist. restrs. and SS energy: -171.248 (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: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -2315.978793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.978793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.297949 (E_RNA) where: Base-Base interactions energy: -1424.216 where: short stacking energy: -669.326 Base-Backbone interact. energy: -1.363 local terms energy: -716.718446 where: bonds (distance) C4'-P energy: -107.842 bonds (distance) P-C4' energy: -133.171 flat angles C4'-P-C4' energy: -154.858 flat angles P-C4'-P energy: -114.783 tors. eta vs tors. theta energy: -206.065 Dist. restrs. and SS energy: -173.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -2164.375941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.375941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.559153 (E_RNA) where: Base-Base interactions energy: -1297.444 where: short stacking energy: -621.851 Base-Backbone interact. energy: -1.025 local terms energy: -698.089934 where: bonds (distance) C4'-P energy: -112.106 bonds (distance) P-C4' energy: -133.336 flat angles C4'-P-C4' energy: -151.381 flat angles P-C4'-P energy: -98.059 tors. eta vs tors. theta energy: -203.208 Dist. restrs. and SS energy: -167.817 (S_DIST_RNA) chem. 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: -2015.758131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.758131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.486239 (E_RNA) where: Base-Base interactions energy: -1235.668 where: short stacking energy: -544.967 Base-Backbone interact. energy: -4.644 local terms energy: -608.173367 where: bonds (distance) C4'-P energy: -129.036 bonds (distance) P-C4' energy: -112.717 flat angles C4'-P-C4' energy: -134.849 flat angles P-C4'-P energy: -86.416 tors. eta vs tors. theta energy: -145.156 Dist. restrs. and SS energy: -167.272 (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: 499 Temperature: 1.150000 Total energy: -1818.244982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.244982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.833882 (E_RNA) where: Base-Base interactions energy: -1055.010 where: short stacking energy: -487.726 Base-Backbone interact. energy: -2.181 local terms energy: -596.643290 where: bonds (distance) C4'-P energy: -123.220 bonds (distance) P-C4' energy: -114.094 flat angles C4'-P-C4' energy: -142.426 flat angles P-C4'-P energy: -88.310 tors. eta vs tors. theta energy: -128.593 Dist. restrs. and SS energy: -164.411 (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: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1611.157539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.157539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.171328 (E_RNA) where: Base-Base interactions energy: -926.557 where: short stacking energy: -402.554 Base-Backbone interact. energy: -2.087 local terms energy: -494.527426 where: bonds (distance) C4'-P energy: -129.557 bonds (distance) P-C4' energy: -132.711 flat angles C4'-P-C4' energy: -113.733 flat angles P-C4'-P energy: -50.359 tors. eta vs tors. theta energy: -68.167 Dist. restrs. and SS energy: -187.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1452.850626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.850626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.658379 (E_RNA) where: Base-Base interactions energy: -765.675 where: short stacking energy: -354.969 Base-Backbone interact. energy: -2.541 local terms energy: -488.441983 where: bonds (distance) C4'-P energy: -118.940 bonds (distance) P-C4' energy: -116.822 flat angles C4'-P-C4' energy: -113.747 flat angles P-C4'-P energy: -77.711 tors. eta vs tors. theta energy: -61.223 Dist. restrs. and SS energy: -196.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1268.142013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.142013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.279533 (E_RNA) where: Base-Base interactions energy: -669.487 where: short stacking energy: -312.997 Base-Backbone interact. energy: 0.294 local terms energy: -425.086555 where: bonds (distance) C4'-P energy: -100.048 bonds (distance) P-C4' energy: -123.333 flat angles C4'-P-C4' energy: -90.394 flat angles P-C4'-P energy: -72.235 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: -173.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1142.339471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.339471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.636774 (E_RNA) where: Base-Base interactions energy: -559.416 where: short stacking energy: -273.488 Base-Backbone interact. energy: -0.966 local terms energy: -412.255093 where: bonds (distance) C4'-P energy: -102.537 bonds (distance) P-C4' energy: -147.786 flat angles C4'-P-C4' energy: -87.747 flat angles P-C4'-P energy: -62.637 tors. eta vs tors. theta energy: -11.548 Dist. restrs. and SS energy: -169.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -2460.167543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.167543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.814955 (E_RNA) where: Base-Base interactions energy: -1490.436 where: short stacking energy: -717.078 Base-Backbone interact. energy: -3.989 local terms energy: -794.390524 where: bonds (distance) C4'-P energy: -139.782 bonds (distance) P-C4' energy: -163.778 flat angles C4'-P-C4' energy: -160.005 flat angles P-C4'-P energy: -111.779 tors. eta vs tors. theta energy: -219.046 Dist. restrs. and SS energy: -171.353 (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: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -2384.992249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.992249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.787544 (E_RNA) where: Base-Base interactions energy: -1457.807 where: short stacking energy: -688.209 Base-Backbone interact. energy: 0.881 local terms energy: -752.861493 where: bonds (distance) C4'-P energy: -139.191 bonds (distance) P-C4' energy: -144.447 flat angles C4'-P-C4' energy: -161.999 flat angles P-C4'-P energy: -101.318 tors. eta vs tors. theta energy: -205.906 Dist. restrs. and SS energy: -175.205 (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: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -2347.486910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.486910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.009691 (E_RNA) where: Base-Base interactions energy: -1415.701 where: short stacking energy: -672.587 Base-Backbone interact. energy: -3.496 local terms energy: -755.812772 where: bonds (distance) C4'-P energy: -125.251 bonds (distance) P-C4' energy: -140.344 flat angles C4'-P-C4' energy: -166.725 flat angles P-C4'-P energy: -109.409 tors. eta vs tors. theta energy: -214.084 Dist. restrs. and SS energy: -172.477 (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: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -2122.924865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.924865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.265979 (E_RNA) where: Base-Base interactions energy: -1254.121 where: short stacking energy: -589.737 Base-Backbone interact. energy: -2.487 local terms energy: -691.657643 where: bonds (distance) C4'-P energy: -126.085 bonds (distance) P-C4' energy: -130.921 flat angles C4'-P-C4' energy: -157.639 flat angles P-C4'-P energy: -96.814 tors. eta vs tors. theta energy: -180.198 Dist. restrs. and SS energy: -174.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1982.686360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.686360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.038730 (E_RNA) where: Base-Base interactions energy: -1177.607 where: short stacking energy: -511.388 Base-Backbone interact. energy: -4.401 local terms energy: -625.030675 where: bonds (distance) C4'-P energy: -124.806 bonds (distance) P-C4' energy: -138.215 flat angles C4'-P-C4' energy: -129.466 flat angles P-C4'-P energy: -92.013 tors. eta vs tors. theta energy: -140.530 Dist. restrs. and SS energy: -175.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1713.059734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.059734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.540511 (E_RNA) where: Base-Base interactions energy: -985.202 where: short stacking energy: -462.198 Base-Backbone interact. energy: 2.555 local terms energy: -561.893218 where: bonds (distance) C4'-P energy: -128.013 bonds (distance) P-C4' energy: -126.308 flat angles C4'-P-C4' energy: -130.511 flat angles P-C4'-P energy: -72.706 tors. eta vs tors. theta energy: -104.356 Dist. restrs. and SS energy: -168.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1607.131536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.131536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.565270 (E_RNA) where: Base-Base interactions energy: -888.056 where: short stacking energy: -392.164 Base-Backbone interact. energy: 1.590 local terms energy: -534.099023 where: bonds (distance) C4'-P energy: -120.968 bonds (distance) P-C4' energy: -137.059 flat angles C4'-P-C4' energy: -120.756 flat angles P-C4'-P energy: -76.904 tors. eta vs tors. theta energy: -78.411 Dist. restrs. and SS energy: -186.566 (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: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1474.312667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.312667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.702166 (E_RNA) where: Base-Base interactions energy: -809.793 where: short stacking energy: -362.401 Base-Backbone interact. energy: 2.828 local terms energy: -491.737756 where: bonds (distance) C4'-P energy: -121.751 bonds (distance) P-C4' energy: -138.780 flat angles C4'-P-C4' energy: -113.538 flat angles P-C4'-P energy: -71.348 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: -175.611 (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: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -1254.109755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.109755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.486351 (E_RNA) where: Base-Base interactions energy: -600.430 where: short stacking energy: -286.048 Base-Backbone interact. energy: 1.492 local terms energy: -486.547732 where: bonds (distance) C4'-P energy: -140.069 bonds (distance) P-C4' energy: -133.721 flat angles C4'-P-C4' energy: -116.914 flat angles P-C4'-P energy: -63.321 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: -168.623 (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: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -1180.686858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.686858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.838843 (E_RNA) where: Base-Base interactions energy: -564.388 where: short stacking energy: -259.018 Base-Backbone interact. energy: -2.869 local terms energy: -431.581696 where: bonds (distance) C4'-P energy: -108.863 bonds (distance) P-C4' energy: -132.742 flat angles C4'-P-C4' energy: -106.949 flat angles P-C4'-P energy: -61.010 tors. eta vs tors. theta energy: -22.017 Dist. restrs. and SS energy: -181.848 (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: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -2452.679841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.679841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.659568 (E_RNA) where: Base-Base interactions energy: -1472.225 where: short stacking energy: -718.294 Base-Backbone interact. energy: -3.509 local terms energy: -802.925271 where: bonds (distance) C4'-P energy: -153.157 bonds (distance) P-C4' energy: -150.572 flat angles C4'-P-C4' energy: -161.273 flat angles P-C4'-P energy: -116.491 tors. eta vs tors. theta energy: -221.433 Dist. restrs. and SS energy: -174.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -2397.650333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.650333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.752431 (E_RNA) where: Base-Base interactions energy: -1451.571 where: short stacking energy: -715.540 Base-Backbone interact. energy: -1.064 local terms energy: -774.117442 where: bonds (distance) C4'-P energy: -139.694 bonds (distance) P-C4' energy: -140.473 flat angles C4'-P-C4' energy: -172.800 flat angles P-C4'-P energy: -103.932 tors. eta vs tors. theta energy: -217.218 Dist. restrs. and SS energy: -170.898 (S_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: 501 Temperature: 1.000000 Total energy: -2331.360887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.360887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.078042 (E_RNA) where: Base-Base interactions energy: -1409.806 where: short stacking energy: -661.285 Base-Backbone interact. energy: -1.237 local terms energy: -747.035118 where: bonds (distance) C4'-P energy: -135.414 bonds (distance) P-C4' energy: -144.346 flat angles C4'-P-C4' energy: -157.852 flat angles P-C4'-P energy: -110.372 tors. eta vs tors. theta energy: -199.051 Dist. restrs. and SS energy: -173.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -2119.523016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.523016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.073992 (E_RNA) where: Base-Base interactions energy: -1256.623 where: short stacking energy: -584.570 Base-Backbone interact. energy: -3.597 local terms energy: -692.853971 where: bonds (distance) C4'-P energy: -128.114 bonds (distance) P-C4' energy: -146.463 flat angles C4'-P-C4' energy: -144.598 flat angles P-C4'-P energy: -94.161 tors. eta vs tors. theta energy: -179.518 Dist. restrs. and SS energy: -166.449 (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: 1 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1912.518828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.518828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.638059 (E_RNA) where: Base-Base interactions energy: -1100.139 where: short stacking energy: -500.768 Base-Backbone interact. energy: -0.047 local terms energy: -645.451881 where: bonds (distance) C4'-P energy: -128.563 bonds (distance) P-C4' energy: -127.298 flat angles C4'-P-C4' energy: -149.920 flat angles P-C4'-P energy: -107.438 tors. eta vs tors. theta energy: -132.234 Dist. restrs. and SS energy: -166.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1745.368567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.368567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.078719 (E_RNA) where: Base-Base interactions energy: -1005.428 where: short stacking energy: -445.642 Base-Backbone interact. energy: 0.099 local terms energy: -570.749226 where: bonds (distance) C4'-P energy: -135.115 bonds (distance) P-C4' energy: -114.874 flat angles C4'-P-C4' energy: -123.972 flat angles P-C4'-P energy: -83.997 tors. eta vs tors. theta energy: -112.790 Dist. restrs. and SS energy: -169.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -1592.555014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.555014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.547996 (E_RNA) where: Base-Base interactions energy: -870.259 where: short stacking energy: -384.534 Base-Backbone interact. energy: -2.213 local terms energy: -549.075823 where: bonds (distance) C4'-P energy: -121.418 bonds (distance) P-C4' energy: -127.993 flat angles C4'-P-C4' energy: -139.740 flat angles P-C4'-P energy: -82.414 tors. eta vs tors. theta energy: -77.512 Dist. restrs. and SS energy: -171.007 (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: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -1493.834495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.834495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.332666 (E_RNA) where: Base-Base interactions energy: -822.182 where: short stacking energy: -344.819 Base-Backbone interact. energy: -2.531 local terms energy: -486.619458 where: bonds (distance) C4'-P energy: -109.599 bonds (distance) P-C4' energy: -120.665 flat angles C4'-P-C4' energy: -113.609 flat angles P-C4'-P energy: -86.084 tors. eta vs tors. theta energy: -56.662 Dist. restrs. and SS energy: -182.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -1330.271664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.271664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.765650 (E_RNA) where: Base-Base interactions energy: -672.443 where: short stacking energy: -310.885 Base-Backbone interact. energy: -1.076 local terms energy: -481.246749 where: bonds (distance) C4'-P energy: -105.521 bonds (distance) P-C4' energy: -141.762 flat angles C4'-P-C4' energy: -109.514 flat angles P-C4'-P energy: -77.452 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: -175.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -1187.178523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.178523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.814273 (E_RNA) where: Base-Base interactions energy: -581.223 where: short stacking energy: -275.061 Base-Backbone interact. energy: -3.286 local terms energy: -422.305183 where: bonds (distance) C4'-P energy: -97.725 bonds (distance) P-C4' energy: -116.465 flat angles C4'-P-C4' energy: -107.916 flat angles P-C4'-P energy: -68.096 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: -180.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 134086948 moves confirmed later: 146013450 all moves confirmed: 280100398 percent of confirmed moves: 35.012550 current total energy: -2355.527702 recalc. total energy: -2355.527702 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 151588291 moves confirmed later: 169541811 all moves confirmed: 321130102 percent of confirmed moves: 40.141263 current total energy: -2214.992072 recalc. total energy: -2214.992072 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 161584174 moves confirmed later: 183106534 all moves confirmed: 344690708 percent of confirmed moves: 43.086338 current total energy: -2200.507247 recalc. total energy: -2200.507247 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 144026209 moves confirmed later: 159226542 all moves confirmed: 303252751 percent of confirmed moves: 37.906594 current total energy: -1980.144016 recalc. total energy: -1980.144016 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 150457099 moves confirmed later: 167944525 all moves confirmed: 318401624 percent of confirmed moves: 39.800203 current total energy: -1808.941563 recalc. total energy: -1808.941563 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 210327317 moves confirmed later: 248260429 all moves confirmed: 458587746 percent of confirmed moves: 57.323468 current total energy: -1652.023611 recalc. total energy: -1652.023611 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 183153096 moves confirmed later: 211713220 all moves confirmed: 394866316 percent of confirmed moves: 49.358289 current total energy: -1468.118457 recalc. total energy: -1468.118457 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 217826128 moves confirmed later: 257683540 all moves confirmed: 475509668 percent of confirmed moves: 59.438708 current total energy: -1343.466945 recalc. total energy: -1343.466945 replica 4 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 203315681 moves confirmed later: 238696300 all moves confirmed: 442011981 percent of confirmed moves: 55.251498 current total energy: -1094.155657 recalc. total energy: -1094.155657 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 226455605 moves confirmed later: 269909416 all moves confirmed: 496365021 percent of confirmed moves: 62.045628 current total energy: -959.811491 recalc. total energy: -959.811491 out arg RESULTS//1/seq3-92e6f96c_01 Time of doing 8000000 iterations: 28512.250 seconds