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/R1242-2D-08e19c4d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1242-2D-08e19c4d/inputs/seq.fa: 1 curr_seq: _GGUUAAGUUAGGUUUGUGGUUGAAAGUCGAUGCCAGUCGCAGGCAAAACGAUCCACGUAAGUUAAACAAAGUUUUAAUGAGCAUGGUGCGGCUUAGAAGUAAGUCCUGCCGCUUUAGGCGAGAGUAUUAGUAGUGAGAGGGUAAUUCCGGGUAGCGAAACUUCCAGCAGGCGAGUGUGGGGUCAAAGACCAGGUCAACUAACUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUUAAGUUAGGUUUGUGGUUGAAAGUCGAUGCCAGUCGCAGGCAAAACGAUCCACGUAAGUUAAACAAAGUUUUAAUGAGCAUGGUGCGGCUUAGAAGUAAGUCCUGCCGCUUUAGGCGAGAGUAUUAGUAGUGAGAGGGUAAUUCCGGGUAGCGAAACUUCCAGCAGGCGAGUGUGGGGUCAAAGACCAGGUCAACUAACUUA 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 205 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: 1030 n_atoms_counter: 1030 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((((((..((((((((....((((..(((.......)))....))))((((.(..((((((......)))))).)......................(.(((((((((...)))).(.(.(.(....((....(((....))).....))...).).)).))))))....)))).......)))))...)))))))))))_ chain: 1: _...................................((((((.............................................))))))................................................................................................................._ chain: 1: _...................................................................................((.................................................................................................))....................._ nucl1: 33, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 32, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 28, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 27, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 26, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 25, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 65, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 64, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 62, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 61, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 60, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 57, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 112, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 111, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 110, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 109, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 140, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 140, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 139, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 139, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 138, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 133, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 132, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 127, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 125, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 123, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 121, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 108, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 107, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 106, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 105, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 104, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 102, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 55, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 54, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 53, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 52, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 20, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 19, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 18, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 17, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 16, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 15, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 14, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 13, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 10, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 9, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 8, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 7, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 6, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 5, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 4, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 3, chain1: 0, <---> nucl2: 204, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 204 nucl1: 40, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 39, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 38, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 37, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 84, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 83, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 183 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 205.000000 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/R1242-2D-08e19c4d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1242-2D-08e19c4d/inputs/seq.fa: 1 curr_seq: _GGUUAAGUUAGGUUUGUGGUUGAAAGUCGAUGCCAGUCGCAGGCAAAACGAUCCACGUAAGUUAAACAAAGUUUUAAUGAGCAUGGUGCGGCUUAGAAGUAAGUCCUGCCGCUUUAGGCGAGAGUAUUAGUAGUGAGAGGGUAAUUCCGGGUAGCGAAACUUCCAGCAGGCGAGUGUGGGGUCAAAGACCAGGUCAACUAACUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUUAAGUUAGGUUUGUGGUUGAAAGUCGAUGCCAGUCGCAGGCAAAACGAUCCACGUAAGUUAAACAAAGUUUUAAUGAGCAUGGUGCGGCUUAGAAGUAAGUCCUGCCGCUUUAGGCGAGAGUAUUAGUAGUGAGAGGGUAAUUCCGGGUAGCGAAACUUCCAGCAGGCGAGUGUGGGGUCAAAGACCAGGUCAACUAACUUA 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 205 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: 1030 n_atoms_counter: 1030 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((((((..((((((((....((((..(((.......)))....))))((((.(..((((((......)))))).)......................(.(((((((((...)))).(.(.(.(....((....(((....))).....))...).).)).))))))....)))).......)))))...)))))))))))_ chain: 1: _...................................((((((.............................................))))))................................................................................................................._ chain: 1: _...................................................................................((.................................................................................................))....................._ nucl1: 33, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 32, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 28, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 27, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 26, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 25, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 65, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 64, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 62, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 61, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 60, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 57, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 112, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 111, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 110, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 109, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 140, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 140, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 139, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 139, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 138, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 133, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 132, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 127, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 125, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 123, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 121, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 108, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 107, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 106, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 105, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 104, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 102, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 55, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 54, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 53, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 52, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 20, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 19, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 18, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 17, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 16, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 15, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 14, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 13, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 10, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 9, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 8, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 7, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 6, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 5, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 4, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 3, chain1: 0, <---> nucl2: 204, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 204 nucl1: 40, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 39, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 38, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 37, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 84, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 83, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 183 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 205.000000 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/R1242-2D-08e19c4d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1242-2D-08e19c4d/inputs/seq.fa: 1 curr_seq: _GGUUAAGUUAGGUUUGUGGUUGAAAGUCGAUGCCAGUCGCAGGCAAAACGAUCCACGUAAGUUAAACAAAGUUUUAAUGAGCAUGGUGCGGCUUAGAAGUAAGUCCUGCCGCUUUAGGCGAGAGUAUUAGUAGUGAGAGGGUAAUUCCGGGUAGCGAAACUUCCAGCAGGCGAGUGUGGGGUCAAAGACCAGGUCAACUAACUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUUAAGUUAGGUUUGUGGUUGAAAGUCGAUGCCAGUCGCAGGCAAAACGAUCCACGUAAGUUAAACAAAGUUUUAAUGAGCAUGGUGCGGCUUAGAAGUAAGUCCUGCCGCUUUAGGCGAGAGUAUUAGUAGUGAGAGGGUAAUUCCGGGUAGCGAAACUUCCAGCAGGCGAGUGUGGGGUCAAAGACCAGGUCAACUAACUUA 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 205 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: 1030 n_atoms_counter: 1030 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((((((..((((((((....((((..(((.......)))....))))((((.(..((((((......)))))).)......................(.(((((((((...)))).(.(.(.(....((....(((....))).....))...).).)).))))))....)))).......)))))...)))))))))))_ chain: 1: _...................................((((((.............................................))))))................................................................................................................._ chain: 1: _...................................................................................((.................................................................................................))....................._ nucl1: 33, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 32, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 28, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 27, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 26, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 25, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 65, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 64, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 62, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 61, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 60, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 57, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 112, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 111, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 110, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 109, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 140, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 140, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 139, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 139, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 138, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 133, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 132, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 127, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 125, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 123, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 121, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 108, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 107, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 106, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 105, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 104, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 102, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 55, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 54, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 53, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 52, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 20, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 19, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 18, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 17, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 16, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 15, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 14, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 13, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 10, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 9, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 8, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 7, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 6, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 5, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 4, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 3, chain1: 0, <---> nucl2: 204, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 204 nucl1: 40, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 39, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 38, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 37, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 84, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 83, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 183 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 205.000000 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/R1242-2D-08e19c4d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1242-2D-08e19c4d/inputs/seq.fa: 1 curr_seq: _GGUUAAGUUAGGUUUGUGGUUGAAAGUCGAUGCCAGUCGCAGGCAAAACGAUCCACGUAAGUUAAACAAAGUUUUAAUGAGCAUGGUGCGGCUUAGAAGUAAGUCCUGCCGCUUUAGGCGAGAGUAUUAGUAGUGAGAGGGUAAUUCCGGGUAGCGAAACUUCCAGCAGGCGAGUGUGGGGUCAAAGACCAGGUCAACUAACUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUUAAGUUAGGUUUGUGGUUGAAAGUCGAUGCCAGUCGCAGGCAAAACGAUCCACGUAAGUUAAACAAAGUUUUAAUGAGCAUGGUGCGGCUUAGAAGUAAGUCCUGCCGCUUUAGGCGAGAGUAUUAGUAGUGAGAGGGUAAUUCCGGGUAGCGAAACUUCCAGCAGGCGAGUGUGGGGUCAAAGACCAGGUCAACUAACUUA 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 205 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: 1030 n_atoms_counter: 1030 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((((((..((((((((....((((..(((.......)))....))))((((.(..((((((......)))))).)......................(.(((((((((...)))).(.(.(.(....((....(((....))).....))...).).)).))))))....)))).......)))))...)))))))))))_ chain: 1: _...................................((((((.............................................))))))................................................................................................................._ chain: 1: _...................................................................................((.................................................................................................))....................._ nucl1: 33, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 32, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 28, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 27, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 26, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 25, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 65, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 64, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 62, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 61, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 60, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 57, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 112, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 111, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 110, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 109, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 140, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 140, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 139, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 139, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 138, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 133, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 132, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 127, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 125, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 123, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 121, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 108, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 107, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 106, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 105, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 104, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 102, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 55, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 54, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 53, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 52, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 20, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 19, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 18, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 17, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 16, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 15, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 14, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 13, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 10, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 9, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 8, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 7, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 6, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 5, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 4, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 3, chain1: 0, <---> nucl2: 204, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 204 nucl1: 40, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 39, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 38, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 37, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 84, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 83, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 183 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 205.000000 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/R1242-2D-08e19c4d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1242-2D-08e19c4d/inputs/seq.fa: 1 curr_seq: _GGUUAAGUUAGGUUUGUGGUUGAAAGUCGAUGCCAGUCGCAGGCAAAACGAUCCACGUAAGUUAAACAAAGUUUUAAUGAGCAUGGUGCGGCUUAGAAGUAAGUCCUGCCGCUUUAGGCGAGAGUAUUAGUAGUGAGAGGGUAAUUCCGGGUAGCGAAACUUCCAGCAGGCGAGUGUGGGGUCAAAGACCAGGUCAACUAACUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUUAAGUUAGGUUUGUGGUUGAAAGUCGAUGCCAGUCGCAGGCAAAACGAUCCACGUAAGUUAAACAAAGUUUUAAUGAGCAUGGUGCGGCUUAGAAGUAAGUCCUGCCGCUUUAGGCGAGAGUAUUAGUAGUGAGAGGGUAAUUCCGGGUAGCGAAACUUCCAGCAGGCGAGUGUGGGGUCAAAGACCAGGUCAACUAACUUA 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 205 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: 1030 n_atoms_counter: 1030 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((((((..((((((((....((((..(((.......)))....))))((((.(..((((((......)))))).)......................(.(((((((((...)))).(.(.(.(....((....(((....))).....))...).).)).))))))....)))).......)))))...)))))))))))_ chain: 1: _...................................((((((.............................................))))))................................................................................................................._ chain: 1: _...................................................................................((.................................................................................................))....................._ nucl1: 33, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 32, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 28, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 27, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 26, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 25, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 65, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 64, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 62, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 61, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 60, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 57, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 112, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 111, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 110, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 109, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 140, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 140, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 139, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 139, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 138, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 133, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 132, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 127, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 125, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 123, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 121, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 108, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 107, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 106, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 105, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 104, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 102, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 55, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 54, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 53, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 52, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 20, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 19, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 18, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 17, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 16, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 15, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 14, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 13, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 10, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 9, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 8, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 7, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 6, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 5, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 4, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 3, chain1: 0, <---> nucl2: 204, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 204 nucl1: 40, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 39, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 38, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 37, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 84, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 83, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 183 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 205.000000 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/R1242-2D-08e19c4d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1242-2D-08e19c4d/inputs/seq.fa: 1 curr_seq: _GGUUAAGUUAGGUUUGUGGUUGAAAGUCGAUGCCAGUCGCAGGCAAAACGAUCCACGUAAGUUAAACAAAGUUUUAAUGAGCAUGGUGCGGCUUAGAAGUAAGUCCUGCCGCUUUAGGCGAGAGUAUUAGUAGUGAGAGGGUAAUUCCGGGUAGCGAAACUUCCAGCAGGCGAGUGUGGGGUCAAAGACCAGGUCAACUAACUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUUAAGUUAGGUUUGUGGUUGAAAGUCGAUGCCAGUCGCAGGCAAAACGAUCCACGUAAGUUAAACAAAGUUUUAAUGAGCAUGGUGCGGCUUAGAAGUAAGUCCUGCCGCUUUAGGCGAGAGUAUUAGUAGUGAGAGGGUAAUUCCGGGUAGCGAAACUUCCAGCAGGCGAGUGUGGGGUCAAAGACCAGGUCAACUAACUUA 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 205 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: 1030 n_atoms_counter: 1030 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((((((..((((((((....((((..(((.......)))....))))((((.(..((((((......)))))).)......................(.(((((((((...)))).(.(.(.(....((....(((....))).....))...).).)).))))))....)))).......)))))...)))))))))))_ chain: 1: _...................................((((((.............................................))))))................................................................................................................._ chain: 1: _...................................................................................((.................................................................................................))....................._ nucl1: 33, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 32, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 28, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 27, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 26, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 25, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 65, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 64, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 62, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 61, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 60, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 57, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 112, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 111, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 110, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 109, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 140, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 140, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 139, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 139, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 138, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 133, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 132, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 127, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 125, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 123, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 121, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 108, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 107, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 106, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 105, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 104, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 102, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 55, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 54, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 53, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 52, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 20, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 19, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 18, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 17, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 16, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 15, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 14, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 13, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 10, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 9, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 8, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 7, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 6, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 5, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 4, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 3, chain1: 0, <---> nucl2: 204, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 204 nucl1: 40, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 39, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 38, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 37, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 84, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 83, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 183 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 205.000000 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/R1242-2D-08e19c4d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1242-2D-08e19c4d/inputs/seq.fa: 1 curr_seq: _GGUUAAGUUAGGUUUGUGGUUGAAAGUCGAUGCCAGUCGCAGGCAAAACGAUCCACGUAAGUUAAACAAAGUUUUAAUGAGCAUGGUGCGGCUUAGAAGUAAGUCCUGCCGCUUUAGGCGAGAGUAUUAGUAGUGAGAGGGUAAUUCCGGGUAGCGAAACUUCCAGCAGGCGAGUGUGGGGUCAAAGACCAGGUCAACUAACUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUUAAGUUAGGUUUGUGGUUGAAAGUCGAUGCCAGUCGCAGGCAAAACGAUCCACGUAAGUUAAACAAAGUUUUAAUGAGCAUGGUGCGGCUUAGAAGUAAGUCCUGCCGCUUUAGGCGAGAGUAUUAGUAGUGAGAGGGUAAUUCCGGGUAGCGAAACUUCCAGCAGGCGAGUGUGGGGUCAAAGACCAGGUCAACUAACUUA 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 205 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: 1030 n_atoms_counter: 1030 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((((((..((((((((....((((..(((.......)))....))))((((.(..((((((......)))))).)......................(.(((((((((...)))).(.(.(.(....((....(((....))).....))...).).)).))))))....)))).......)))))...)))))))))))_ chain: 1: _...................................((((((.............................................))))))................................................................................................................._ chain: 1: _...................................................................................((.................................................................................................))....................._ nucl1: 33, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 32, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 28, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 27, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 26, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 25, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 65, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 64, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 62, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 61, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 60, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 57, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 112, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 111, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 110, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 109, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 140, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 140, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 139, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 139, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 138, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 133, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 132, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 127, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 125, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 123, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 121, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 108, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 107, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 106, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 105, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 104, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 102, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 55, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 54, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 53, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 52, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 20, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 19, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 18, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 17, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 16, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 15, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 14, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 13, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 10, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 9, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 8, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 7, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 6, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 5, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 4, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 3, chain1: 0, <---> nucl2: 204, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 204 nucl1: 40, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 39, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 38, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 37, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 84, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 83, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 183 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 205.000000 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/R1242-2D-08e19c4d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1242-2D-08e19c4d/inputs/seq.fa: 1 curr_seq: _GGUUAAGUUAGGUUUGUGGUUGAAAGUCGAUGCCAGUCGCAGGCAAAACGAUCCACGUAAGUUAAACAAAGUUUUAAUGAGCAUGGUGCGGCUUAGAAGUAAGUCCUGCCGCUUUAGGCGAGAGUAUUAGUAGUGAGAGGGUAAUUCCGGGUAGCGAAACUUCCAGCAGGCGAGUGUGGGGUCAAAGACCAGGUCAACUAACUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUUAAGUUAGGUUUGUGGUUGAAAGUCGAUGCCAGUCGCAGGCAAAACGAUCCACGUAAGUUAAACAAAGUUUUAAUGAGCAUGGUGCGGCUUAGAAGUAAGUCCUGCCGCUUUAGGCGAGAGUAUUAGUAGUGAGAGGGUAAUUCCGGGUAGCGAAACUUCCAGCAGGCGAGUGUGGGGUCAAAGACCAGGUCAACUAACUUA 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 205 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: 1030 n_atoms_counter: 1030 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((((((..((((((((....((((..(((.......)))....))))((((.(..((((((......)))))).)......................(.(((((((((...)))).(.(.(.(....((....(((....))).....))...).).)).))))))....)))).......)))))...)))))))))))_ chain: 1: _...................................((((((.............................................))))))................................................................................................................._ chain: 1: _...................................................................................((.................................................................................................))....................._ nucl1: 33, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 32, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 28, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 27, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 26, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 25, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 65, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 64, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 62, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 61, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 60, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 57, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 112, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 111, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 110, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 109, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 140, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 140, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 139, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 139, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 138, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 133, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 132, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 127, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 125, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 123, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 121, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 108, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 107, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 106, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 105, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 104, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 102, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 55, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 54, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 53, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 52, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 20, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 19, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 18, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 17, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 16, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 15, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 14, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 13, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 10, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 9, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 8, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 7, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 6, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 5, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 4, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 3, chain1: 0, <---> nucl2: 204, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 204 nucl1: 40, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 39, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 38, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 37, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 84, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 83, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 183 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 205.000000 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/R1242-2D-08e19c4d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1242-2D-08e19c4d/inputs/seq.fa: 1 curr_seq: _GGUUAAGUUAGGUUUGUGGUUGAAAGUCGAUGCCAGUCGCAGGCAAAACGAUCCACGUAAGUUAAACAAAGUUUUAAUGAGCAUGGUGCGGCUUAGAAGUAAGUCCUGCCGCUUUAGGCGAGAGUAUUAGUAGUGAGAGGGUAAUUCCGGGUAGCGAAACUUCCAGCAGGCGAGUGUGGGGUCAAAGACCAGGUCAACUAACUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUUAAGUUAGGUUUGUGGUUGAAAGUCGAUGCCAGUCGCAGGCAAAACGAUCCACGUAAGUUAAACAAAGUUUUAAUGAGCAUGGUGCGGCUUAGAAGUAAGUCCUGCCGCUUUAGGCGAGAGUAUUAGUAGUGAGAGGGUAAUUCCGGGUAGCGAAACUUCCAGCAGGCGAGUGUGGGGUCAAAGACCAGGUCAACUAACUUA 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 205 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: 1030 n_atoms_counter: 1030 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((((((..((((((((....((((..(((.......)))....))))((((.(..((((((......)))))).)......................(.(((((((((...)))).(.(.(.(....((....(((....))).....))...).).)).))))))....)))).......)))))...)))))))))))_ chain: 1: _...................................((((((.............................................))))))................................................................................................................._ chain: 1: _...................................................................................((.................................................................................................))....................._ nucl1: 33, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 32, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 28, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 27, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 26, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 25, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 65, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 64, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 62, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 61, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 60, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 57, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 112, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 111, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 110, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 109, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 140, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 140, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 139, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 139, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 138, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 133, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 132, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 127, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 125, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 123, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 121, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 108, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 107, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 106, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 105, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 104, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 102, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 55, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 54, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 53, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 52, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 20, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 19, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 18, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 17, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 16, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 15, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 14, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 13, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 10, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 9, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 8, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 7, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 6, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 5, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 4, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 3, chain1: 0, <---> nucl2: 204, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 204 nucl1: 40, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 39, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 38, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 37, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 84, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 83, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 183 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 205.000000 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/R1242-2D-08e19c4d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1242-2D-08e19c4d/inputs/seq.fa: 1 curr_seq: _GGUUAAGUUAGGUUUGUGGUUGAAAGUCGAUGCCAGUCGCAGGCAAAACGAUCCACGUAAGUUAAACAAAGUUUUAAUGAGCAUGGUGCGGCUUAGAAGUAAGUCCUGCCGCUUUAGGCGAGAGUAUUAGUAGUGAGAGGGUAAUUCCGGGUAGCGAAACUUCCAGCAGGCGAGUGUGGGGUCAAAGACCAGGUCAACUAACUUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUUAAGUUAGGUUUGUGGUUGAAAGUCGAUGCCAGUCGCAGGCAAAACGAUCCACGUAAGUUAAACAAAGUUUUAAUGAGCAUGGUGCGGCUUAGAAGUAAGUCCUGCCGCUUUAGGCGAGAGUAUUAGUAGUGAGAGGGUAAUUCCGGGUAGCGAAACUUCCAGCAGGCGAGUGUGGGGUCAAAGACCAGGUCAACUAACUUA 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 205 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: 1030 n_atoms_counter: 1030 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...((((((((..((((((((....((((..(((.......)))....))))((((.(..((((((......)))))).)......................(.(((((((((...)))).(.(.(.(....((....(((....))).....))...).).)).))))))....)))).......)))))...)))))))))))_ chain: 1: _...................................((((((.............................................))))))................................................................................................................._ chain: 1: _...................................................................................((.................................................................................................))....................._ nucl1: 33, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 32, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 31, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 28, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 27, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 26, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 25, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 65, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 64, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 62, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 61, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 60, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 57, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 112, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 111, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 110, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 109, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 140, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 140, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 139, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 139, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 138, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 133, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 132, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 127, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 125, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 123, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 121, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 108, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 107, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 106, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 105, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 104, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 102, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 55, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 54, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 53, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 52, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 20, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 19, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 18, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 17, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 16, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 15, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 14, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 13, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 10, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 9, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 8, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 7, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 6, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 5, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 4, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 3, chain1: 0, <---> nucl2: 204, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 204 nucl1: 40, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 39, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 38, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 37, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 84, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 83, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 183 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 205.000000 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: 6239.910154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6239.910154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.390549 (E_RNA) where: Base-Base interactions energy: -18.492 where: short stacking energy: -18.492 Base-Backbone interact. energy: -0.000 local terms energy: -797.897909 where: bonds (distance) C4'-P energy: -199.173 bonds (distance) P-C4' energy: -184.298 flat angles C4'-P-C4' energy: -150.516 flat angles P-C4'-P energy: -172.174 tors. eta vs tors. theta energy: -91.736 Dist. restrs. and SS energy: 7056.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 6239.910154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6239.910154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.390549 (E_RNA) where: Base-Base interactions energy: -18.492 where: short stacking energy: -18.492 Base-Backbone interact. energy: -0.000 local terms energy: -797.897909 where: bonds (distance) C4'-P energy: -199.173 bonds (distance) P-C4' energy: -184.298 flat angles C4'-P-C4' energy: -150.516 flat angles P-C4'-P energy: -172.174 tors. eta vs tors. theta energy: -91.736 Dist. restrs. and SS energy: 7056.301 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 6239.910154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6239.910154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.390549 (E_RNA) where: Base-Base interactions energy: -18.492 where: short stacking energy: -18.492 Base-Backbone interact. energy: -0.000 local terms energy: -797.897909 where: bonds (distance) C4'-P energy: -199.173 bonds (distance) P-C4' energy: -184.298 flat angles C4'-P-C4' energy: -150.516 flat angles P-C4'-P energy: -172.174 tors. eta vs tors. theta energy: -91.736 Dist. restrs. and SS energy: 7056.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 6239.910154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6239.910154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.390549 (E_RNA) where: Base-Base interactions energy: -18.492 where: short stacking energy: -18.492 Base-Backbone interact. energy: -0.000 local terms energy: -797.897909 where: bonds (distance) C4'-P energy: -199.173 bonds (distance) P-C4' energy: -184.298 flat angles C4'-P-C4' energy: -150.516 flat angles P-C4'-P energy: -172.174 tors. eta vs tors. theta energy: -91.736 Dist. restrs. and SS energy: 7056.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 6239.910154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6239.910154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.390549 (E_RNA) where: Base-Base interactions energy: -18.492 where: short stacking energy: -18.492 Base-Backbone interact. energy: -0.000 local terms energy: -797.897909 where: bonds (distance) C4'-P energy: -199.173 bonds (distance) P-C4' energy: -184.298 flat angles C4'-P-C4' energy: -150.516 flat angles P-C4'-P energy: -172.174 tors. eta vs tors. theta energy: -91.736 Dist. restrs. and SS energy: 7056.301 (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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 6239.910154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6239.910154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.390549 (E_RNA) where: Base-Base interactions energy: -18.492 where: short stacking energy: -18.492 Base-Backbone interact. energy: -0.000 local terms energy: -797.897909 where: bonds (distance) C4'-P energy: -199.173 bonds (distance) P-C4' energy: -184.298 flat angles C4'-P-C4' energy: -150.516 flat angles P-C4'-P energy: -172.174 tors. eta vs tors. theta energy: -91.736 Dist. restrs. and SS energy: 7056.301 (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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 6239.910154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6239.910154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.390549 (E_RNA) where: Base-Base interactions energy: -18.492 where: short stacking energy: -18.492 Base-Backbone interact. energy: -0.000 local terms energy: -797.897909 where: bonds (distance) C4'-P energy: -199.173 bonds (distance) P-C4' energy: -184.298 flat angles C4'-P-C4' energy: -150.516 flat angles P-C4'-P energy: -172.174 tors. eta vs tors. theta energy: -91.736 Dist. restrs. and SS energy: 7056.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 6239.910154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6239.910154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.390549 (E_RNA) where: Base-Base interactions energy: -18.492 where: short stacking energy: -18.492 Base-Backbone interact. energy: -0.000 local terms energy: -797.897909 where: bonds (distance) C4'-P energy: -199.173 bonds (distance) P-C4' energy: -184.298 flat angles C4'-P-C4' energy: -150.516 flat angles P-C4'-P energy: -172.174 tors. eta vs tors. theta energy: -91.736 Dist. restrs. and SS energy: 7056.301 (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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 6239.910154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6239.910154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.390549 (E_RNA) where: Base-Base interactions energy: -18.492 where: short stacking energy: -18.492 Base-Backbone interact. energy: -0.000 local terms energy: -797.897909 where: bonds (distance) C4'-P energy: -199.173 bonds (distance) P-C4' energy: -184.298 flat angles C4'-P-C4' energy: -150.516 flat angles P-C4'-P energy: -172.174 tors. eta vs tors. theta energy: -91.736 Dist. restrs. and SS energy: 7056.301 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 6239.910154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6239.910154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.390549 (E_RNA) where: Base-Base interactions energy: -18.492 where: short stacking energy: -18.492 Base-Backbone interact. energy: -0.000 local terms energy: -797.897909 where: bonds (distance) C4'-P energy: -199.173 bonds (distance) P-C4' energy: -184.298 flat angles C4'-P-C4' energy: -150.516 flat angles P-C4'-P energy: -172.174 tors. eta vs tors. theta energy: -91.736 Dist. restrs. and SS energy: 7056.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -1086.358445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.358445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.485433 (E_RNA) where: Base-Base interactions energy: -844.033 where: short stacking energy: -362.170 Base-Backbone interact. energy: -2.707 local terms energy: -531.744712 where: bonds (distance) C4'-P energy: -121.260 bonds (distance) P-C4' energy: -139.312 flat angles C4'-P-C4' energy: -116.182 flat angles P-C4'-P energy: -72.747 tors. eta vs tors. theta energy: -82.244 Dist. restrs. and SS energy: 292.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -1206.135911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.135911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.470739 (E_RNA) where: Base-Base interactions energy: -808.287 where: short stacking energy: -369.178 Base-Backbone interact. energy: -5.624 local terms energy: -539.559469 where: bonds (distance) C4'-P energy: -122.715 bonds (distance) P-C4' energy: -122.219 flat angles C4'-P-C4' energy: -132.337 flat angles P-C4'-P energy: -84.299 tors. eta vs tors. theta energy: -77.990 Dist. restrs. and SS energy: 147.335 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -1227.863006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.863006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.167439 (E_RNA) where: Base-Base interactions energy: -802.959 where: short stacking energy: -313.634 Base-Backbone interact. energy: -2.418 local terms energy: -510.790260 where: bonds (distance) C4'-P energy: -118.995 bonds (distance) P-C4' energy: -126.826 flat angles C4'-P-C4' energy: -109.966 flat angles P-C4'-P energy: -75.705 tors. eta vs tors. theta energy: -79.297 Dist. restrs. and SS energy: 88.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -1215.105599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.105599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.943125 (E_RNA) where: Base-Base interactions energy: -886.648 where: short stacking energy: -376.506 Base-Backbone interact. energy: 1.022 local terms energy: -487.316730 where: bonds (distance) C4'-P energy: -116.659 bonds (distance) P-C4' energy: -107.427 flat angles C4'-P-C4' energy: -115.242 flat angles P-C4'-P energy: -54.815 tors. eta vs tors. theta energy: -93.175 Dist. restrs. and SS energy: 157.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -1108.300169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.300169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.938374 (E_RNA) where: Base-Base interactions energy: -763.620 where: short stacking energy: -312.292 Base-Backbone interact. energy: -1.882 local terms energy: -439.435589 where: bonds (distance) C4'-P energy: -119.326 bonds (distance) P-C4' energy: -124.613 flat angles C4'-P-C4' energy: -77.283 flat angles P-C4'-P energy: -43.434 tors. eta vs tors. theta energy: -74.780 Dist. restrs. and SS energy: 96.638 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -984.615029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.615029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.663717 (E_RNA) where: Base-Base interactions energy: -675.399 where: short stacking energy: -292.338 Base-Backbone interact. energy: -1.113 local terms energy: -414.151480 where: bonds (distance) C4'-P energy: -103.474 bonds (distance) P-C4' energy: -84.859 flat angles C4'-P-C4' energy: -105.031 flat angles P-C4'-P energy: -60.370 tors. eta vs tors. theta energy: -60.417 Dist. restrs. and SS energy: 106.049 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -1097.731278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.731278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.470860 (E_RNA) where: Base-Base interactions energy: -774.751 where: short stacking energy: -320.567 Base-Backbone interact. energy: -2.993 local terms energy: -433.726973 where: bonds (distance) C4'-P energy: -108.166 bonds (distance) P-C4' energy: -108.917 flat angles C4'-P-C4' energy: -95.864 flat angles P-C4'-P energy: -61.648 tors. eta vs tors. theta energy: -59.131 Dist. restrs. and SS energy: 113.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -809.158990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.158990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.782029 (E_RNA) where: Base-Base interactions energy: -613.833 where: short stacking energy: -259.736 Base-Backbone interact. energy: 6.724 local terms energy: -401.672820 where: bonds (distance) C4'-P energy: -96.293 bonds (distance) P-C4' energy: -113.327 flat angles C4'-P-C4' energy: -87.590 flat angles P-C4'-P energy: -54.482 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 199.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -840.459496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.459496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.670214 (E_RNA) where: Base-Base interactions energy: -602.866 where: short stacking energy: -260.007 Base-Backbone interact. energy: 4.986 local terms energy: -386.789959 where: bonds (distance) C4'-P energy: -113.695 bonds (distance) P-C4' energy: -86.213 flat angles C4'-P-C4' energy: -98.583 flat angles P-C4'-P energy: -50.188 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 144.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -856.391638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.391638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.624894 (E_RNA) where: Base-Base interactions energy: -610.297 where: short stacking energy: -254.977 Base-Backbone interact. energy: -3.197 local terms energy: -363.131206 where: bonds (distance) C4'-P energy: -94.316 bonds (distance) P-C4' energy: -90.067 flat angles C4'-P-C4' energy: -80.520 flat angles P-C4'-P energy: -50.408 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 120.233 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1387.950692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.950692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.257154 (E_RNA) where: Base-Base interactions energy: -1005.990 where: short stacking energy: -422.378 Base-Backbone interact. energy: -1.916 local terms energy: -554.351075 where: bonds (distance) C4'-P energy: -137.583 bonds (distance) P-C4' energy: -124.969 flat angles C4'-P-C4' energy: -114.494 flat angles P-C4'-P energy: -56.655 tors. eta vs tors. theta energy: -120.650 Dist. restrs. and SS energy: 174.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1454.955429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.955429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.657956 (E_RNA) where: Base-Base interactions energy: -984.498 where: short stacking energy: -401.242 Base-Backbone interact. energy: -4.934 local terms energy: -545.225632 where: bonds (distance) C4'-P energy: -99.296 bonds (distance) P-C4' energy: -129.110 flat angles C4'-P-C4' energy: -132.301 flat angles P-C4'-P energy: -80.997 tors. eta vs tors. theta energy: -103.521 Dist. restrs. and SS energy: 79.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1396.300274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.300274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.544811 (E_RNA) where: Base-Base interactions energy: -956.213 where: short stacking energy: -393.649 Base-Backbone interact. energy: 2.488 local terms energy: -507.819219 where: bonds (distance) C4'-P energy: -122.380 bonds (distance) P-C4' energy: -112.754 flat angles C4'-P-C4' energy: -114.491 flat angles P-C4'-P energy: -62.330 tors. eta vs tors. theta energy: -95.864 Dist. restrs. and SS energy: 65.245 (S_DIST_RNA) chem. 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: -1396.943092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.943092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.611609 (E_RNA) where: Base-Base interactions energy: -995.259 where: short stacking energy: -401.230 Base-Backbone interact. energy: 1.588 local terms energy: -505.941141 where: bonds (distance) C4'-P energy: -112.142 bonds (distance) P-C4' energy: -109.742 flat angles C4'-P-C4' energy: -103.387 flat angles P-C4'-P energy: -82.348 tors. eta vs tors. theta energy: -98.322 Dist. restrs. and SS energy: 102.669 (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: 3 Temperature: 1.100000 Total energy: -1363.196018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.196018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.446412 (E_RNA) where: Base-Base interactions energy: -910.320 where: short stacking energy: -384.285 Base-Backbone interact. energy: -4.108 local terms energy: -506.018861 where: bonds (distance) C4'-P energy: -115.039 bonds (distance) P-C4' energy: -123.143 flat angles C4'-P-C4' energy: -112.562 flat angles P-C4'-P energy: -64.165 tors. eta vs tors. theta energy: -91.110 Dist. restrs. and SS energy: 57.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1267.576632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.576632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.844057 (E_RNA) where: Base-Base interactions energy: -886.122 where: short stacking energy: -353.711 Base-Backbone interact. energy: -4.205 local terms energy: -480.516967 where: bonds (distance) C4'-P energy: -129.040 bonds (distance) P-C4' energy: -102.226 flat angles C4'-P-C4' energy: -105.404 flat angles P-C4'-P energy: -64.966 tors. eta vs tors. theta energy: -78.880 Dist. restrs. and SS energy: 103.267 (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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -1240.326968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.326968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.829104 (E_RNA) where: Base-Base interactions energy: -860.050 where: short stacking energy: -365.727 Base-Backbone interact. energy: -1.998 local terms energy: -454.781409 where: bonds (distance) C4'-P energy: -106.314 bonds (distance) P-C4' energy: -100.903 flat angles C4'-P-C4' energy: -110.594 flat angles P-C4'-P energy: -56.560 tors. eta vs tors. theta energy: -80.411 Dist. restrs. and SS energy: 76.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -989.276958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.276958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.575390 (E_RNA) where: Base-Base interactions energy: -666.745 where: short stacking energy: -300.677 Base-Backbone interact. energy: -2.124 local terms energy: -434.707036 where: bonds (distance) C4'-P energy: -98.925 bonds (distance) P-C4' energy: -117.442 flat angles C4'-P-C4' energy: -108.027 flat angles P-C4'-P energy: -56.906 tors. eta vs tors. theta energy: -53.407 Dist. restrs. and SS energy: 114.298 (S_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: -1090.429486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.429486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.406318 (E_RNA) where: Base-Base interactions energy: -715.854 where: short stacking energy: -308.393 Base-Backbone interact. energy: 6.329 local terms energy: -441.880936 where: bonds (distance) C4'-P energy: -90.090 bonds (distance) P-C4' energy: -113.241 flat angles C4'-P-C4' energy: -95.018 flat angles P-C4'-P energy: -67.120 tors. eta vs tors. theta energy: -76.412 Dist. restrs. and SS energy: 60.977 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -951.726411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.726411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.401662 (E_RNA) where: Base-Base interactions energy: -677.208 where: short stacking energy: -269.389 Base-Backbone interact. energy: 0.985 local terms energy: -364.178643 where: bonds (distance) C4'-P energy: -98.788 bonds (distance) P-C4' energy: -91.829 flat angles C4'-P-C4' energy: -75.769 flat angles P-C4'-P energy: -52.306 tors. eta vs tors. theta energy: -45.487 Dist. restrs. and SS energy: 88.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1582.791599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.791599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.076555 (E_RNA) where: Base-Base interactions energy: -1106.337 where: short stacking energy: -460.363 Base-Backbone interact. energy: 0.941 local terms energy: -541.680480 where: bonds (distance) C4'-P energy: -129.629 bonds (distance) P-C4' energy: -122.171 flat angles C4'-P-C4' energy: -118.555 flat angles P-C4'-P energy: -75.731 tors. eta vs tors. theta energy: -95.595 Dist. restrs. and SS energy: 64.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1494.886615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.886615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.196175 (E_RNA) where: Base-Base interactions energy: -1042.380 where: short stacking energy: -428.931 Base-Backbone interact. energy: -1.893 local terms energy: -565.923336 where: bonds (distance) C4'-P energy: -120.747 bonds (distance) P-C4' energy: -130.194 flat angles C4'-P-C4' energy: -122.313 flat angles P-C4'-P energy: -79.095 tors. eta vs tors. theta energy: -113.573 Dist. restrs. and SS energy: 115.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1503.382031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.382031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.793241 (E_RNA) where: Base-Base interactions energy: -1034.784 where: short stacking energy: -449.309 Base-Backbone interact. energy: 0.144 local terms energy: -533.153107 where: bonds (distance) C4'-P energy: -121.569 bonds (distance) P-C4' energy: -131.563 flat angles C4'-P-C4' energy: -118.702 flat angles P-C4'-P energy: -56.044 tors. eta vs tors. theta energy: -105.275 Dist. restrs. and SS energy: 64.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1464.693857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.693857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.435711 (E_RNA) where: Base-Base interactions energy: -1026.462 where: short stacking energy: -435.918 Base-Backbone interact. energy: 3.057 local terms energy: -525.030412 where: bonds (distance) C4'-P energy: -104.362 bonds (distance) P-C4' energy: -118.833 flat angles C4'-P-C4' energy: -115.519 flat angles P-C4'-P energy: -86.315 tors. eta vs tors. theta energy: -100.001 Dist. restrs. and SS energy: 83.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1389.883566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.883566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.669064 (E_RNA) where: Base-Base interactions energy: -945.260 where: short stacking energy: -409.101 Base-Backbone interact. energy: 0.621 local terms energy: -515.030274 where: bonds (distance) C4'-P energy: -120.779 bonds (distance) P-C4' energy: -113.347 flat angles C4'-P-C4' energy: -116.828 flat angles P-C4'-P energy: -67.711 tors. eta vs tors. theta energy: -96.365 Dist. restrs. and SS energy: 69.785 (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: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -1366.693553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.693553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.037134 (E_RNA) where: Base-Base interactions energy: -953.855 where: short stacking energy: -392.412 Base-Backbone interact. energy: -4.656 local terms energy: -489.526766 where: bonds (distance) C4'-P energy: -107.599 bonds (distance) P-C4' energy: -113.552 flat angles C4'-P-C4' energy: -99.612 flat angles P-C4'-P energy: -64.254 tors. eta vs tors. theta energy: -104.509 Dist. restrs. and SS energy: 81.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -1290.503701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.503701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.170678 (E_RNA) where: Base-Base interactions energy: -916.785 where: short stacking energy: -378.827 Base-Backbone interact. energy: -3.014 local terms energy: -427.371240 where: bonds (distance) C4'-P energy: -95.653 bonds (distance) P-C4' energy: -101.480 flat angles C4'-P-C4' energy: -112.591 flat angles P-C4'-P energy: -39.242 tors. eta vs tors. theta energy: -78.405 Dist. restrs. and SS energy: 56.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -1110.688834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.688834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.416914 (E_RNA) where: Base-Base interactions energy: -784.451 where: short stacking energy: -338.655 Base-Backbone interact. energy: -2.665 local terms energy: -404.300067 where: bonds (distance) C4'-P energy: -89.192 bonds (distance) P-C4' energy: -85.221 flat angles C4'-P-C4' energy: -98.293 flat angles P-C4'-P energy: -56.454 tors. eta vs tors. theta energy: -75.141 Dist. restrs. and SS energy: 80.728 (S_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: 4 Temperature: 1.300000 Total energy: -1102.266956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.266956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.333821 (E_RNA) where: Base-Base interactions energy: -743.619 where: short stacking energy: -293.233 Base-Backbone interact. energy: 0.243 local terms energy: -406.957505 where: bonds (distance) C4'-P energy: -85.818 bonds (distance) P-C4' energy: -107.901 flat angles C4'-P-C4' energy: -90.423 flat angles P-C4'-P energy: -64.865 tors. eta vs tors. theta energy: -57.951 Dist. restrs. and SS energy: 48.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -1090.235908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.235908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.618107 (E_RNA) where: Base-Base interactions energy: -753.351 where: short stacking energy: -311.923 Base-Backbone interact. energy: 0.580 local terms energy: -401.846613 where: bonds (distance) C4'-P energy: -86.708 bonds (distance) P-C4' energy: -104.436 flat angles C4'-P-C4' energy: -89.304 flat angles P-C4'-P energy: -53.003 tors. eta vs tors. theta energy: -68.395 Dist. restrs. and SS energy: 64.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1695.984907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.984907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.969560 (E_RNA) where: Base-Base interactions energy: -1207.828 where: short stacking energy: -453.412 Base-Backbone interact. energy: -3.786 local terms energy: -542.355022 where: bonds (distance) C4'-P energy: -130.115 bonds (distance) P-C4' energy: -121.205 flat angles C4'-P-C4' energy: -130.937 flat angles P-C4'-P energy: -63.877 tors. eta vs tors. theta energy: -96.221 Dist. restrs. and SS energy: 57.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1615.515041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.515041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.192980 (E_RNA) where: Base-Base interactions energy: -1157.747 where: short stacking energy: -461.268 Base-Backbone interact. energy: -2.524 local terms energy: -549.921639 where: bonds (distance) C4'-P energy: -110.519 bonds (distance) P-C4' energy: -128.391 flat angles C4'-P-C4' energy: -127.761 flat angles P-C4'-P energy: -64.037 tors. eta vs tors. theta energy: -119.213 Dist. restrs. and SS energy: 94.678 (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: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1600.882635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.882635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.520648 (E_RNA) where: Base-Base interactions energy: -1133.818 where: short stacking energy: -453.216 Base-Backbone interact. energy: -1.979 local terms energy: -513.723691 where: bonds (distance) C4'-P energy: -112.823 bonds (distance) P-C4' energy: -104.045 flat angles C4'-P-C4' energy: -118.227 flat angles P-C4'-P energy: -67.518 tors. eta vs tors. theta energy: -111.110 Dist. restrs. and SS energy: 48.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1542.678177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.678177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.721921 (E_RNA) where: Base-Base interactions energy: -1082.877 where: short stacking energy: -472.503 Base-Backbone interact. energy: -1.080 local terms energy: -526.764748 where: bonds (distance) C4'-P energy: -129.787 bonds (distance) P-C4' energy: -89.893 flat angles C4'-P-C4' energy: -117.233 flat angles P-C4'-P energy: -85.762 tors. eta vs tors. theta energy: -104.091 Dist. restrs. and SS energy: 68.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1443.177479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.177479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.734059 (E_RNA) where: Base-Base interactions energy: -994.620 where: short stacking energy: -417.042 Base-Backbone interact. energy: 5.751 local terms energy: -486.864614 where: bonds (distance) C4'-P energy: -106.304 bonds (distance) P-C4' energy: -126.569 flat angles C4'-P-C4' energy: -102.699 flat angles P-C4'-P energy: -58.839 tors. eta vs tors. theta energy: -92.453 Dist. restrs. and SS energy: 32.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1493.872179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.872179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.015499 (E_RNA) where: Base-Base interactions energy: -1058.972 where: short stacking energy: -422.387 Base-Backbone interact. energy: -4.028 local terms energy: -502.015822 where: bonds (distance) C4'-P energy: -105.284 bonds (distance) P-C4' energy: -98.719 flat angles C4'-P-C4' energy: -115.729 flat angles P-C4'-P energy: -71.807 tors. eta vs tors. theta energy: -110.477 Dist. restrs. and SS energy: 71.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -1406.824281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.824281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.250239 (E_RNA) where: Base-Base interactions energy: -966.983 where: short stacking energy: -422.085 Base-Backbone interact. energy: 1.278 local terms energy: -488.544894 where: bonds (distance) C4'-P energy: -110.132 bonds (distance) P-C4' energy: -92.692 flat angles C4'-P-C4' energy: -103.937 flat angles P-C4'-P energy: -75.284 tors. eta vs tors. theta energy: -106.500 Dist. restrs. and SS energy: 47.426 (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: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1257.172184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.172184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.898974 (E_RNA) where: Base-Base interactions energy: -822.863 where: short stacking energy: -354.372 Base-Backbone interact. energy: 1.931 local terms energy: -490.967100 where: bonds (distance) C4'-P energy: -103.227 bonds (distance) P-C4' energy: -121.077 flat angles C4'-P-C4' energy: -109.498 flat angles P-C4'-P energy: -69.957 tors. eta vs tors. theta energy: -87.208 Dist. restrs. and SS energy: 54.727 (S_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: -1137.150551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.150551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.107172 (E_RNA) where: Base-Base interactions energy: -811.321 where: short stacking energy: -335.866 Base-Backbone interact. energy: -0.568 local terms energy: -405.218491 where: bonds (distance) C4'-P energy: -115.264 bonds (distance) P-C4' energy: -96.629 flat angles C4'-P-C4' energy: -109.274 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -63.427 Dist. restrs. and SS energy: 79.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -1116.653996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.653996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.595273 (E_RNA) where: Base-Base interactions energy: -776.957 where: short stacking energy: -314.991 Base-Backbone interact. energy: 1.842 local terms energy: -411.480817 where: bonds (distance) C4'-P energy: -102.638 bonds (distance) P-C4' energy: -89.399 flat angles C4'-P-C4' energy: -90.876 flat angles P-C4'-P energy: -54.771 tors. eta vs tors. theta energy: -73.798 Dist. restrs. and SS energy: 69.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1756.760572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.760572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.082220 (E_RNA) where: Base-Base interactions energy: -1217.897 where: short stacking energy: -474.146 Base-Backbone interact. energy: -2.293 local terms energy: -585.892300 where: bonds (distance) C4'-P energy: -142.300 bonds (distance) P-C4' energy: -124.576 flat angles C4'-P-C4' energy: -138.802 flat angles P-C4'-P energy: -66.562 tors. eta vs tors. theta energy: -113.652 Dist. restrs. and SS energy: 49.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1723.809577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.809577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.594994 (E_RNA) where: Base-Base interactions energy: -1241.734 where: short stacking energy: -499.049 Base-Backbone interact. energy: -3.013 local terms energy: -561.848288 where: bonds (distance) C4'-P energy: -113.595 bonds (distance) P-C4' energy: -133.614 flat angles C4'-P-C4' energy: -118.083 flat angles P-C4'-P energy: -63.163 tors. eta vs tors. theta energy: -133.393 Dist. restrs. and SS energy: 82.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1673.892195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.892195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.311064 (E_RNA) where: Base-Base interactions energy: -1170.087 where: short stacking energy: -466.297 Base-Backbone interact. energy: -1.711 local terms energy: -569.513417 where: bonds (distance) C4'-P energy: -117.816 bonds (distance) P-C4' energy: -130.300 flat angles C4'-P-C4' energy: -121.768 flat angles P-C4'-P energy: -68.054 tors. eta vs tors. theta energy: -131.575 Dist. restrs. and SS energy: 67.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1567.412769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.412769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.433782 (E_RNA) where: Base-Base interactions energy: -1094.103 where: short stacking energy: -427.790 Base-Backbone interact. energy: -4.164 local terms energy: -517.166936 where: bonds (distance) C4'-P energy: -121.002 bonds (distance) P-C4' energy: -112.914 flat angles C4'-P-C4' energy: -121.303 flat angles P-C4'-P energy: -60.539 tors. eta vs tors. theta energy: -101.409 Dist. restrs. and SS energy: 48.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1504.849201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.849201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.598277 (E_RNA) where: Base-Base interactions energy: -1060.314 where: short stacking energy: -414.242 Base-Backbone interact. energy: 1.915 local terms energy: -484.200015 where: bonds (distance) C4'-P energy: -91.800 bonds (distance) P-C4' energy: -112.753 flat angles C4'-P-C4' energy: -115.635 flat angles P-C4'-P energy: -67.121 tors. eta vs tors. theta energy: -96.891 Dist. restrs. and SS energy: 37.749 (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: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1477.326877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.326877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.450279 (E_RNA) where: Base-Base interactions energy: -1034.874 where: short stacking energy: -406.208 Base-Backbone interact. energy: -4.356 local terms energy: -510.219372 where: bonds (distance) C4'-P energy: -106.658 bonds (distance) P-C4' energy: -113.757 flat angles C4'-P-C4' energy: -132.974 flat angles P-C4'-P energy: -61.591 tors. eta vs tors. theta energy: -95.239 Dist. restrs. and SS energy: 72.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1483.856743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.856743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.484589 (E_RNA) where: Base-Base interactions energy: -1029.710 where: short stacking energy: -414.902 Base-Backbone interact. energy: 1.111 local terms energy: -510.885651 where: bonds (distance) C4'-P energy: -119.037 bonds (distance) P-C4' energy: -114.521 flat angles C4'-P-C4' energy: -109.586 flat angles P-C4'-P energy: -62.207 tors. eta vs tors. theta energy: -105.535 Dist. restrs. and SS energy: 55.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1275.497193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.497193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.885864 (E_RNA) where: Base-Base interactions energy: -894.930 where: short stacking energy: -364.798 Base-Backbone interact. energy: 6.820 local terms energy: -421.775227 where: bonds (distance) C4'-P energy: -101.756 bonds (distance) P-C4' energy: -99.550 flat angles C4'-P-C4' energy: -92.705 flat angles P-C4'-P energy: -67.906 tors. eta vs tors. theta energy: -59.859 Dist. restrs. and SS energy: 34.389 (S_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: -1172.928050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.928050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.630858 (E_RNA) where: Base-Base interactions energy: -813.884 where: short stacking energy: -330.120 Base-Backbone interact. energy: -3.065 local terms energy: -433.681777 where: bonds (distance) C4'-P energy: -96.200 bonds (distance) P-C4' energy: -98.550 flat angles C4'-P-C4' energy: -109.115 flat angles P-C4'-P energy: -57.803 tors. eta vs tors. theta energy: -72.014 Dist. restrs. and SS energy: 77.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -1130.351423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.351423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.680092 (E_RNA) where: Base-Base interactions energy: -799.938 where: short stacking energy: -313.617 Base-Backbone interact. energy: 14.468 local terms energy: -404.210027 where: bonds (distance) C4'-P energy: -78.489 bonds (distance) P-C4' energy: -110.507 flat angles C4'-P-C4' energy: -97.032 flat angles P-C4'-P energy: -56.311 tors. eta vs tors. theta energy: -61.872 Dist. restrs. and SS energy: 59.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1727.324115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.324115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.116816 (E_RNA) where: Base-Base interactions energy: -1257.420 where: short stacking energy: -487.249 Base-Backbone interact. energy: -2.107 local terms energy: -523.589619 where: bonds (distance) C4'-P energy: -121.190 bonds (distance) P-C4' energy: -119.835 flat angles C4'-P-C4' energy: -122.500 flat angles P-C4'-P energy: -59.006 tors. eta vs tors. theta energy: -101.058 Dist. restrs. and SS energy: 55.793 (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: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1752.135823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.135823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.784358 (E_RNA) where: Base-Base interactions energy: -1225.497 where: short stacking energy: -516.423 Base-Backbone interact. energy: 2.446 local terms energy: -594.734135 where: bonds (distance) C4'-P energy: -130.099 bonds (distance) P-C4' energy: -116.117 flat angles C4'-P-C4' energy: -142.193 flat angles P-C4'-P energy: -80.990 tors. eta vs tors. theta energy: -125.335 Dist. restrs. and SS energy: 65.649 (S_DIST_RNA) chem. 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: -1707.408058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.408058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.643997 (E_RNA) where: Base-Base interactions energy: -1205.128 where: short stacking energy: -489.029 Base-Backbone interact. energy: -2.772 local terms energy: -587.744065 where: bonds (distance) C4'-P energy: -122.186 bonds (distance) P-C4' energy: -132.526 flat angles C4'-P-C4' energy: -112.832 flat angles P-C4'-P energy: -77.037 tors. eta vs tors. theta energy: -143.163 Dist. restrs. and SS energy: 88.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1589.906535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.906535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.178700 (E_RNA) where: Base-Base interactions energy: -1062.982 where: short stacking energy: -441.872 Base-Backbone interact. energy: -3.318 local terms energy: -572.879452 where: bonds (distance) C4'-P energy: -125.192 bonds (distance) P-C4' energy: -136.156 flat angles C4'-P-C4' energy: -131.703 flat angles P-C4'-P energy: -65.750 tors. eta vs tors. theta energy: -114.077 Dist. restrs. and SS energy: 49.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1482.759039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.759039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.380655 (E_RNA) where: Base-Base interactions energy: -1006.946 where: short stacking energy: -400.739 Base-Backbone interact. energy: -3.577 local terms energy: -504.857755 where: bonds (distance) C4'-P energy: -97.090 bonds (distance) P-C4' energy: -120.422 flat angles C4'-P-C4' energy: -117.879 flat angles P-C4'-P energy: -79.177 tors. eta vs tors. theta energy: -90.290 Dist. restrs. and SS energy: 32.622 (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: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1529.836059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.836059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.808273 (E_RNA) where: Base-Base interactions energy: -1044.493 where: short stacking energy: -438.491 Base-Backbone interact. energy: -1.135 local terms energy: -547.179768 where: bonds (distance) C4'-P energy: -108.692 bonds (distance) P-C4' energy: -121.504 flat angles C4'-P-C4' energy: -117.282 flat angles P-C4'-P energy: -80.523 tors. eta vs tors. theta energy: -119.178 Dist. restrs. and SS energy: 62.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1525.296981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.296981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.044658 (E_RNA) where: Base-Base interactions energy: -1078.033 where: short stacking energy: -438.965 Base-Backbone interact. energy: -3.969 local terms energy: -490.042425 where: bonds (distance) C4'-P energy: -109.466 bonds (distance) P-C4' energy: -94.028 flat angles C4'-P-C4' energy: -110.099 flat angles P-C4'-P energy: -67.858 tors. eta vs tors. theta energy: -108.592 Dist. restrs. and SS energy: 46.748 (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: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1369.231311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.231311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.701619 (E_RNA) where: Base-Base interactions energy: -944.570 where: short stacking energy: -372.065 Base-Backbone interact. energy: -1.298 local terms energy: -454.834004 where: bonds (distance) C4'-P energy: -96.451 bonds (distance) P-C4' energy: -114.114 flat angles C4'-P-C4' energy: -92.565 flat angles P-C4'-P energy: -62.492 tors. eta vs tors. theta energy: -89.211 Dist. restrs. and SS energy: 31.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1215.422495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.422495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.386205 (E_RNA) where: Base-Base interactions energy: -849.887 where: short stacking energy: -369.715 Base-Backbone interact. energy: 0.276 local terms energy: -416.775231 where: bonds (distance) C4'-P energy: -98.122 bonds (distance) P-C4' energy: -88.927 flat angles C4'-P-C4' energy: -98.269 flat angles P-C4'-P energy: -65.559 tors. eta vs tors. theta energy: -65.898 Dist. restrs. and SS energy: 50.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -1121.421070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.421070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.709754 (E_RNA) where: Base-Base interactions energy: -770.777 where: short stacking energy: -345.016 Base-Backbone interact. energy: -4.749 local terms energy: -413.183768 where: bonds (distance) C4'-P energy: -79.286 bonds (distance) P-C4' energy: -89.614 flat angles C4'-P-C4' energy: -109.606 flat angles P-C4'-P energy: -65.224 tors. eta vs tors. theta energy: -69.455 Dist. restrs. and SS energy: 67.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1780.414257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.414257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.799975 (E_RNA) where: Base-Base interactions energy: -1231.029 where: short stacking energy: -504.923 Base-Backbone interact. energy: -0.873 local terms energy: -608.897482 where: bonds (distance) C4'-P energy: -127.852 bonds (distance) P-C4' energy: -133.425 flat angles C4'-P-C4' energy: -129.557 flat angles P-C4'-P energy: -91.764 tors. eta vs tors. theta energy: -126.300 Dist. restrs. and SS energy: 60.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1693.663243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.663243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.431071 (E_RNA) where: Base-Base interactions energy: -1202.303 where: short stacking energy: -498.183 Base-Backbone interact. energy: -1.100 local terms energy: -546.028545 where: bonds (distance) C4'-P energy: -113.437 bonds (distance) P-C4' energy: -116.010 flat angles C4'-P-C4' energy: -141.509 flat angles P-C4'-P energy: -72.849 tors. eta vs tors. theta energy: -102.224 Dist. restrs. and SS energy: 55.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1663.025054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.025054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.171307 (E_RNA) where: Base-Base interactions energy: -1195.460 where: short stacking energy: -501.380 Base-Backbone interact. energy: 2.455 local terms energy: -562.166641 where: bonds (distance) C4'-P energy: -107.099 bonds (distance) P-C4' energy: -126.397 flat angles C4'-P-C4' energy: -132.850 flat angles P-C4'-P energy: -76.051 tors. eta vs tors. theta energy: -119.770 Dist. restrs. and SS energy: 92.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1603.301122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.301122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.256803 (E_RNA) where: Base-Base interactions energy: -1095.157 where: short stacking energy: -443.658 Base-Backbone interact. energy: -3.443 local terms energy: -544.656664 where: bonds (distance) C4'-P energy: -129.467 bonds (distance) P-C4' energy: -122.585 flat angles C4'-P-C4' energy: -113.736 flat angles P-C4'-P energy: -67.982 tors. eta vs tors. theta energy: -110.887 Dist. restrs. and SS energy: 39.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1594.745247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.745247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.255328 (E_RNA) where: Base-Base interactions energy: -1111.774 where: short stacking energy: -469.860 Base-Backbone interact. energy: -1.096 local terms energy: -544.385335 where: bonds (distance) C4'-P energy: -115.763 bonds (distance) P-C4' energy: -100.808 flat angles C4'-P-C4' energy: -127.021 flat angles P-C4'-P energy: -79.555 tors. eta vs tors. theta energy: -121.237 Dist. restrs. and SS energy: 62.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1529.823404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.823404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.826407 (E_RNA) where: Base-Base interactions energy: -1061.552 where: short stacking energy: -450.998 Base-Backbone interact. energy: -0.231 local terms energy: -509.043049 where: bonds (distance) C4'-P energy: -100.142 bonds (distance) P-C4' energy: -97.949 flat angles C4'-P-C4' energy: -115.712 flat angles P-C4'-P energy: -80.272 tors. eta vs tors. theta energy: -114.969 Dist. restrs. and SS energy: 41.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1581.888352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.888352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.293278 (E_RNA) where: Base-Base interactions energy: -1079.809 where: short stacking energy: -447.641 Base-Backbone interact. energy: -2.394 local terms energy: -537.090874 where: bonds (distance) C4'-P energy: -108.500 bonds (distance) P-C4' energy: -116.055 flat angles C4'-P-C4' energy: -114.566 flat angles P-C4'-P energy: -71.821 tors. eta vs tors. theta energy: -126.149 Dist. restrs. and SS energy: 37.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1424.887396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.887396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.418035 (E_RNA) where: Base-Base interactions energy: -997.319 where: short stacking energy: -361.388 Base-Backbone interact. energy: -1.822 local terms energy: -454.277310 where: bonds (distance) C4'-P energy: -89.350 bonds (distance) P-C4' energy: -117.268 flat angles C4'-P-C4' energy: -108.533 flat angles P-C4'-P energy: -51.279 tors. eta vs tors. theta energy: -87.848 Dist. restrs. and SS energy: 28.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1178.423175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.423175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.228328 (E_RNA) where: Base-Base interactions energy: -787.677 where: short stacking energy: -343.014 Base-Backbone interact. energy: 0.877 local terms energy: -448.428724 where: bonds (distance) C4'-P energy: -114.899 bonds (distance) P-C4' energy: -107.462 flat angles C4'-P-C4' energy: -101.059 flat angles P-C4'-P energy: -57.585 tors. eta vs tors. theta energy: -67.425 Dist. restrs. and SS energy: 56.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -1184.139571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.139571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.705841 (E_RNA) where: Base-Base interactions energy: -841.786 where: short stacking energy: -322.573 Base-Backbone interact. energy: 4.934 local terms energy: -425.852907 where: bonds (distance) C4'-P energy: -81.137 bonds (distance) P-C4' energy: -113.924 flat angles C4'-P-C4' energy: -90.760 flat angles P-C4'-P energy: -61.283 tors. eta vs tors. theta energy: -78.749 Dist. restrs. and SS energy: 78.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1782.393790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.393790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.434974 (E_RNA) where: Base-Base interactions energy: -1228.070 where: short stacking energy: -506.345 Base-Backbone interact. energy: -4.273 local terms energy: -602.091866 where: bonds (distance) C4'-P energy: -129.896 bonds (distance) P-C4' energy: -134.910 flat angles C4'-P-C4' energy: -138.665 flat angles P-C4'-P energy: -76.712 tors. eta vs tors. theta energy: -121.908 Dist. restrs. and SS energy: 52.041 (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: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1657.954215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.954215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.491968 (E_RNA) where: Base-Base interactions energy: -1156.363 where: short stacking energy: -495.327 Base-Backbone interact. energy: -0.134 local terms energy: -545.995125 where: bonds (distance) C4'-P energy: -120.277 bonds (distance) P-C4' energy: -113.964 flat angles C4'-P-C4' energy: -129.301 flat angles P-C4'-P energy: -71.387 tors. eta vs tors. theta energy: -111.067 Dist. restrs. and SS energy: 44.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1680.266552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.266552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.597669 (E_RNA) where: Base-Base interactions energy: -1188.922 where: short stacking energy: -509.907 Base-Backbone interact. energy: -3.908 local terms energy: -575.768047 where: bonds (distance) C4'-P energy: -111.100 bonds (distance) P-C4' energy: -123.968 flat angles C4'-P-C4' energy: -139.346 flat angles P-C4'-P energy: -77.312 tors. eta vs tors. theta energy: -124.042 Dist. restrs. and SS energy: 88.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1707.096652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.096652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.607863 (E_RNA) where: Base-Base interactions energy: -1189.681 where: short stacking energy: -494.273 Base-Backbone interact. energy: -0.966 local terms energy: -557.961434 where: bonds (distance) C4'-P energy: -106.185 bonds (distance) P-C4' energy: -120.331 flat angles C4'-P-C4' energy: -131.897 flat angles P-C4'-P energy: -76.475 tors. eta vs tors. theta energy: -123.073 Dist. restrs. and SS energy: 41.511 (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: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1616.002010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.002010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.284717 (E_RNA) where: Base-Base interactions energy: -1117.055 where: short stacking energy: -472.316 Base-Backbone interact. energy: 3.364 local terms energy: -542.593904 where: bonds (distance) C4'-P energy: -109.786 bonds (distance) P-C4' energy: -135.097 flat angles C4'-P-C4' energy: -108.527 flat angles P-C4'-P energy: -72.385 tors. eta vs tors. theta energy: -116.799 Dist. restrs. and SS energy: 40.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1641.957936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.957936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.367065 (E_RNA) where: Base-Base interactions energy: -1155.254 where: short stacking energy: -446.808 Base-Backbone interact. energy: -4.885 local terms energy: -516.228347 where: bonds (distance) C4'-P energy: -115.033 bonds (distance) P-C4' energy: -105.813 flat angles C4'-P-C4' energy: -121.221 flat angles P-C4'-P energy: -48.486 tors. eta vs tors. theta energy: -125.675 Dist. restrs. and SS energy: 34.409 (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: 9 Temperature: 1.200000 Total energy: -1471.749048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.749048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.271243 (E_RNA) where: Base-Base interactions energy: -995.414 where: short stacking energy: -427.542 Base-Backbone interact. energy: -0.402 local terms energy: -516.454453 where: bonds (distance) C4'-P energy: -94.754 bonds (distance) P-C4' energy: -110.866 flat angles C4'-P-C4' energy: -116.279 flat angles P-C4'-P energy: -72.839 tors. eta vs tors. theta energy: -121.717 Dist. restrs. and SS energy: 40.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1421.511273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.511273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.121714 (E_RNA) where: Base-Base interactions energy: -989.588 where: short stacking energy: -389.636 Base-Backbone interact. energy: -1.344 local terms energy: -458.190116 where: bonds (distance) C4'-P energy: -83.101 bonds (distance) P-C4' energy: -119.348 flat angles C4'-P-C4' energy: -105.109 flat angles P-C4'-P energy: -64.487 tors. eta vs tors. theta energy: -86.146 Dist. restrs. and SS energy: 27.610 (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: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1212.291690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.291690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.027126 (E_RNA) where: Base-Base interactions energy: -822.699 where: short stacking energy: -334.384 Base-Backbone interact. energy: -5.194 local terms energy: -443.133907 where: bonds (distance) C4'-P energy: -107.708 bonds (distance) P-C4' energy: -95.618 flat angles C4'-P-C4' energy: -89.827 flat angles P-C4'-P energy: -65.678 tors. eta vs tors. theta energy: -84.302 Dist. restrs. and SS energy: 58.735 (S_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: 9 Temperature: 1.350000 Total energy: -1173.297189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.297189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.130556 (E_RNA) where: Base-Base interactions energy: -832.618 where: short stacking energy: -331.408 Base-Backbone interact. energy: 3.748 local terms energy: -383.260718 where: bonds (distance) C4'-P energy: -85.872 bonds (distance) P-C4' energy: -89.336 flat angles C4'-P-C4' energy: -101.808 flat angles P-C4'-P energy: -39.959 tors. eta vs tors. theta energy: -66.287 Dist. restrs. and SS energy: 38.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1847.684218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.684218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.892408 (E_RNA) where: Base-Base interactions energy: -1282.735 where: short stacking energy: -541.986 Base-Backbone interact. energy: -1.919 local terms energy: -616.238235 where: bonds (distance) C4'-P energy: -122.104 bonds (distance) P-C4' energy: -129.457 flat angles C4'-P-C4' energy: -140.599 flat angles P-C4'-P energy: -81.099 tors. eta vs tors. theta energy: -142.979 Dist. restrs. and SS energy: 53.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1683.523906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.523906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.113646 (E_RNA) where: Base-Base interactions energy: -1165.388 where: short stacking energy: -485.746 Base-Backbone interact. energy: -0.462 local terms energy: -551.264275 where: bonds (distance) C4'-P energy: -120.049 bonds (distance) P-C4' energy: -129.503 flat angles C4'-P-C4' energy: -99.118 flat angles P-C4'-P energy: -71.966 tors. eta vs tors. theta energy: -130.628 Dist. restrs. and SS energy: 33.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1794.675247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.675247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.930637 (E_RNA) where: Base-Base interactions energy: -1237.100 where: short stacking energy: -519.862 Base-Backbone interact. energy: -6.918 local terms energy: -588.912431 where: bonds (distance) C4'-P energy: -106.123 bonds (distance) P-C4' energy: -124.871 flat angles C4'-P-C4' energy: -139.611 flat angles P-C4'-P energy: -81.360 tors. eta vs tors. theta energy: -136.948 Dist. restrs. and SS energy: 38.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1637.140517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.140517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.459421 (E_RNA) where: Base-Base interactions energy: -1152.249 where: short stacking energy: -479.971 Base-Backbone interact. energy: -2.662 local terms energy: -550.548171 where: bonds (distance) C4'-P energy: -112.117 bonds (distance) P-C4' energy: -111.641 flat angles C4'-P-C4' energy: -117.295 flat angles P-C4'-P energy: -80.969 tors. eta vs tors. theta energy: -128.526 Dist. restrs. and SS energy: 68.319 (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: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1673.180817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.180817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.166541 (E_RNA) where: Base-Base interactions energy: -1132.406 where: short stacking energy: -489.611 Base-Backbone interact. energy: -4.194 local terms energy: -566.567428 where: bonds (distance) C4'-P energy: -127.242 bonds (distance) P-C4' energy: -117.498 flat angles C4'-P-C4' energy: -110.953 flat angles P-C4'-P energy: -80.444 tors. eta vs tors. theta energy: -130.430 Dist. restrs. and SS energy: 29.986 (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: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1665.420758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.420758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.231556 (E_RNA) where: Base-Base interactions energy: -1156.489 where: short stacking energy: -470.704 Base-Backbone interact. energy: 0.446 local terms energy: -543.188558 where: bonds (distance) C4'-P energy: -101.954 bonds (distance) P-C4' energy: -107.321 flat angles C4'-P-C4' energy: -116.568 flat angles P-C4'-P energy: -77.348 tors. eta vs tors. theta energy: -139.997 Dist. restrs. and SS energy: 33.811 (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: 10 Temperature: 1.200000 Total energy: -1515.181515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.181515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.041582 (E_RNA) where: Base-Base interactions energy: -1061.669 where: short stacking energy: -411.235 Base-Backbone interact. energy: -4.264 local terms energy: -475.109121 where: bonds (distance) C4'-P energy: -107.147 bonds (distance) P-C4' energy: -119.744 flat angles C4'-P-C4' energy: -96.977 flat angles P-C4'-P energy: -65.110 tors. eta vs tors. theta energy: -86.131 Dist. restrs. and SS energy: 25.860 (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: 10 Temperature: 1.250000 Total energy: -1373.731513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.731513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.546252 (E_RNA) where: Base-Base interactions energy: -924.524 where: short stacking energy: -378.506 Base-Backbone interact. energy: -5.246 local terms energy: -482.776697 where: bonds (distance) C4'-P energy: -102.934 bonds (distance) P-C4' energy: -125.524 flat angles C4'-P-C4' energy: -104.336 flat angles P-C4'-P energy: -66.984 tors. eta vs tors. theta energy: -83.000 Dist. restrs. and SS energy: 38.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1319.988353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.988353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.862239 (E_RNA) where: Base-Base interactions energy: -903.963 where: short stacking energy: -357.045 Base-Backbone interact. energy: 4.953 local terms energy: -470.852447 where: bonds (distance) C4'-P energy: -101.586 bonds (distance) P-C4' energy: -113.608 flat angles C4'-P-C4' energy: -104.178 flat angles P-C4'-P energy: -60.723 tors. eta vs tors. theta energy: -90.758 Dist. restrs. and SS energy: 49.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -1197.871939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.871939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.595079 (E_RNA) where: Base-Base interactions energy: -828.524 where: short stacking energy: -354.942 Base-Backbone interact. energy: 2.731 local terms energy: -410.801790 where: bonds (distance) C4'-P energy: -93.878 bonds (distance) P-C4' energy: -105.252 flat angles C4'-P-C4' energy: -95.851 flat angles P-C4'-P energy: -51.333 tors. eta vs tors. theta energy: -64.488 Dist. restrs. and SS energy: 38.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1856.631537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.631537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.002176 (E_RNA) where: Base-Base interactions energy: -1308.843 where: short stacking energy: -525.820 Base-Backbone interact. energy: -1.310 local terms energy: -596.849654 where: bonds (distance) C4'-P energy: -124.148 bonds (distance) P-C4' energy: -117.982 flat angles C4'-P-C4' energy: -141.339 flat angles P-C4'-P energy: -82.059 tors. eta vs tors. theta energy: -131.321 Dist. restrs. and SS energy: 50.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1852.608373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.608373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.604404 (E_RNA) where: Base-Base interactions energy: -1288.896 where: short stacking energy: -535.336 Base-Backbone interact. energy: -5.158 local terms energy: -602.550113 where: bonds (distance) C4'-P energy: -120.306 bonds (distance) P-C4' energy: -129.436 flat angles C4'-P-C4' energy: -131.661 flat angles P-C4'-P energy: -90.105 tors. eta vs tors. theta energy: -131.042 Dist. restrs. and SS energy: 43.996 (S_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: 11 Temperature: 1.000000 Total energy: -1685.611129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.611129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.516177 (E_RNA) where: Base-Base interactions energy: -1167.606 where: short stacking energy: -459.517 Base-Backbone interact. energy: 0.053 local terms energy: -546.963283 where: bonds (distance) C4'-P energy: -117.852 bonds (distance) P-C4' energy: -107.911 flat angles C4'-P-C4' energy: -127.967 flat angles P-C4'-P energy: -91.872 tors. eta vs tors. theta energy: -101.361 Dist. restrs. and SS energy: 28.905 (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: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1707.738914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.738914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.523580 (E_RNA) where: Base-Base interactions energy: -1178.267 where: short stacking energy: -484.015 Base-Backbone interact. energy: -2.083 local terms energy: -560.173297 where: bonds (distance) C4'-P energy: -113.659 bonds (distance) P-C4' energy: -125.188 flat angles C4'-P-C4' energy: -123.378 flat angles P-C4'-P energy: -76.970 tors. eta vs tors. theta energy: -120.978 Dist. restrs. and SS energy: 32.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1674.166496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.166496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.189754 (E_RNA) where: Base-Base interactions energy: -1179.658 where: short stacking energy: -490.485 Base-Backbone interact. energy: -4.315 local terms energy: -567.216700 where: bonds (distance) C4'-P energy: -113.193 bonds (distance) P-C4' energy: -120.320 flat angles C4'-P-C4' energy: -134.700 flat angles P-C4'-P energy: -65.639 tors. eta vs tors. theta energy: -133.365 Dist. restrs. and SS energy: 77.023 (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: 11 Temperature: 1.150000 Total energy: -1673.185595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.185595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.103727 (E_RNA) where: Base-Base interactions energy: -1172.470 where: short stacking energy: -489.714 Base-Backbone interact. energy: -0.141 local terms energy: -534.493236 where: bonds (distance) C4'-P energy: -111.023 bonds (distance) P-C4' energy: -112.266 flat angles C4'-P-C4' energy: -119.151 flat angles P-C4'-P energy: -64.453 tors. eta vs tors. theta energy: -127.601 Dist. restrs. and SS energy: 33.918 (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: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1536.636756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.636756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.679286 (E_RNA) where: Base-Base interactions energy: -1094.527 where: short stacking energy: -441.375 Base-Backbone interact. energy: -2.181 local terms energy: -470.971177 where: bonds (distance) C4'-P energy: -91.203 bonds (distance) P-C4' energy: -84.074 flat angles C4'-P-C4' energy: -117.626 flat angles P-C4'-P energy: -76.317 tors. eta vs tors. theta energy: -101.751 Dist. restrs. and SS energy: 31.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1455.747612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.747612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.545285 (E_RNA) where: Base-Base interactions energy: -1011.018 where: short stacking energy: -383.978 Base-Backbone interact. energy: 9.125 local terms energy: -476.651467 where: bonds (distance) C4'-P energy: -103.059 bonds (distance) P-C4' energy: -109.987 flat angles C4'-P-C4' energy: -109.433 flat angles P-C4'-P energy: -53.594 tors. eta vs tors. theta energy: -100.579 Dist. restrs. and SS energy: 22.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1302.434656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.434656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.482393 (E_RNA) where: Base-Base interactions energy: -926.391 where: short stacking energy: -365.588 Base-Backbone interact. energy: 9.591 local terms energy: -418.682517 where: bonds (distance) C4'-P energy: -102.170 bonds (distance) P-C4' energy: -103.714 flat angles C4'-P-C4' energy: -82.614 flat angles P-C4'-P energy: -50.006 tors. eta vs tors. theta energy: -80.179 Dist. restrs. and SS energy: 33.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -1159.717618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.717618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.361171 (E_RNA) where: Base-Base interactions energy: -824.478 where: short stacking energy: -313.257 Base-Backbone interact. energy: -2.665 local terms energy: -389.218100 where: bonds (distance) C4'-P energy: -84.755 bonds (distance) P-C4' energy: -102.976 flat angles C4'-P-C4' energy: -90.298 flat angles P-C4'-P energy: -45.383 tors. eta vs tors. theta energy: -65.806 Dist. restrs. and SS energy: 56.644 (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: 12 Temperature: 0.900000 Total energy: -1913.624512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.624512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.215895 (E_RNA) where: Base-Base interactions energy: -1323.698 where: short stacking energy: -533.391 Base-Backbone interact. energy: -4.975 local terms energy: -617.542425 where: bonds (distance) C4'-P energy: -122.093 bonds (distance) P-C4' energy: -134.952 flat angles C4'-P-C4' energy: -120.348 flat angles P-C4'-P energy: -95.256 tors. eta vs tors. theta energy: -144.894 Dist. restrs. and SS energy: 32.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1799.287018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.287018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.947316 (E_RNA) where: Base-Base interactions energy: -1273.530 where: short stacking energy: -533.807 Base-Backbone interact. energy: -1.340 local terms energy: -572.077668 where: bonds (distance) C4'-P energy: -114.799 bonds (distance) P-C4' energy: -114.693 flat angles C4'-P-C4' energy: -120.666 flat angles P-C4'-P energy: -85.563 tors. eta vs tors. theta energy: -136.357 Dist. restrs. and SS energy: 47.660 (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: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1793.652647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.652647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.329769 (E_RNA) where: Base-Base interactions energy: -1254.526 where: short stacking energy: -513.946 Base-Backbone interact. energy: 3.592 local terms energy: -556.396141 where: bonds (distance) C4'-P energy: -119.596 bonds (distance) P-C4' energy: -126.072 flat angles C4'-P-C4' energy: -121.507 flat angles P-C4'-P energy: -52.950 tors. eta vs tors. theta energy: -136.272 Dist. restrs. and SS energy: 13.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1607.838509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.838509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.979918 (E_RNA) where: Base-Base interactions energy: -1142.504 where: short stacking energy: -455.016 Base-Backbone interact. energy: 0.539 local terms energy: -501.015095 where: bonds (distance) C4'-P energy: -107.425 bonds (distance) P-C4' energy: -102.069 flat angles C4'-P-C4' energy: -111.011 flat angles P-C4'-P energy: -74.537 tors. eta vs tors. theta energy: -105.974 Dist. restrs. and SS energy: 35.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1767.131979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.131979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.460133 (E_RNA) where: Base-Base interactions energy: -1253.824 where: short stacking energy: -527.582 Base-Backbone interact. energy: 1.322 local terms energy: -549.957674 where: bonds (distance) C4'-P energy: -107.318 bonds (distance) P-C4' energy: -99.607 flat angles C4'-P-C4' energy: -119.348 flat angles P-C4'-P energy: -86.886 tors. eta vs tors. theta energy: -136.798 Dist. restrs. and SS energy: 35.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1551.592194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.592194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.579126 (E_RNA) where: Base-Base interactions energy: -1091.284 where: short stacking energy: -445.399 Base-Backbone interact. energy: -2.657 local terms energy: -527.637896 where: bonds (distance) C4'-P energy: -96.322 bonds (distance) P-C4' energy: -113.905 flat angles C4'-P-C4' energy: -112.274 flat angles P-C4'-P energy: -77.782 tors. eta vs tors. theta energy: -127.355 Dist. restrs. and SS energy: 69.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1572.973404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.973404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.910612 (E_RNA) where: Base-Base interactions energy: -1090.720 where: short stacking energy: -463.880 Base-Backbone interact. energy: -3.840 local terms energy: -499.350252 where: bonds (distance) C4'-P energy: -97.275 bonds (distance) P-C4' energy: -105.343 flat angles C4'-P-C4' energy: -112.017 flat angles P-C4'-P energy: -74.686 tors. eta vs tors. theta energy: -110.029 Dist. restrs. and SS energy: 20.937 (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: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1516.757735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.757735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.327484 (E_RNA) where: Base-Base interactions energy: -1066.272 where: short stacking energy: -416.790 Base-Backbone interact. energy: -0.778 local terms energy: -476.277228 where: bonds (distance) C4'-P energy: -99.491 bonds (distance) P-C4' energy: -96.692 flat angles C4'-P-C4' energy: -114.723 flat angles P-C4'-P energy: -58.450 tors. eta vs tors. theta energy: -106.920 Dist. restrs. and SS energy: 26.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1325.140081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.140081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.863707 (E_RNA) where: Base-Base interactions energy: -912.954 where: short stacking energy: -356.314 Base-Backbone interact. energy: -2.608 local terms energy: -437.301276 where: bonds (distance) C4'-P energy: -111.946 bonds (distance) P-C4' energy: -108.592 flat angles C4'-P-C4' energy: -103.583 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -82.336 Dist. restrs. and SS energy: 27.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1237.792364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.792364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.789829 (E_RNA) where: Base-Base interactions energy: -871.418 where: short stacking energy: -374.531 Base-Backbone interact. energy: 5.586 local terms energy: -425.958765 where: bonds (distance) C4'-P energy: -92.718 bonds (distance) P-C4' energy: -93.813 flat angles C4'-P-C4' energy: -89.265 flat angles P-C4'-P energy: -76.009 tors. eta vs tors. theta energy: -74.154 Dist. restrs. and SS energy: 53.997 (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: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1920.962535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.962535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.998442 (E_RNA) where: Base-Base interactions energy: -1347.512 where: short stacking energy: -561.398 Base-Backbone interact. energy: -3.408 local terms energy: -609.079119 where: bonds (distance) C4'-P energy: -128.496 bonds (distance) P-C4' energy: -126.452 flat angles C4'-P-C4' energy: -132.524 flat angles P-C4'-P energy: -85.490 tors. eta vs tors. theta energy: -136.117 Dist. restrs. and SS energy: 39.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1810.388320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.388320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.980523 (E_RNA) where: Base-Base interactions energy: -1236.446 where: short stacking energy: -466.471 Base-Backbone interact. energy: -1.563 local terms energy: -622.971043 where: bonds (distance) C4'-P energy: -120.345 bonds (distance) P-C4' energy: -143.181 flat angles C4'-P-C4' energy: -135.778 flat angles P-C4'-P energy: -88.730 tors. eta vs tors. theta energy: -134.937 Dist. restrs. and SS energy: 50.592 (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: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1817.679159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.679159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.487267 (E_RNA) where: Base-Base interactions energy: -1258.330 where: short stacking energy: -532.159 Base-Backbone interact. energy: -3.501 local terms energy: -570.656794 where: bonds (distance) C4'-P energy: -110.933 bonds (distance) P-C4' energy: -123.057 flat angles C4'-P-C4' energy: -124.622 flat angles P-C4'-P energy: -77.040 tors. eta vs tors. theta energy: -135.005 Dist. restrs. and SS energy: 14.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1840.517530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.517530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.411088 (E_RNA) where: Base-Base interactions energy: -1262.483 where: short stacking energy: -527.709 Base-Backbone interact. energy: -2.701 local terms energy: -600.227041 where: bonds (distance) C4'-P energy: -118.530 bonds (distance) P-C4' energy: -109.434 flat angles C4'-P-C4' energy: -133.489 flat angles P-C4'-P energy: -82.649 tors. eta vs tors. theta energy: -156.125 Dist. restrs. and SS energy: 24.894 (S_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: 13 Temperature: 1.100000 Total energy: -1632.536616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.536616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.459380 (E_RNA) where: Base-Base interactions energy: -1148.677 where: short stacking energy: -450.051 Base-Backbone interact. energy: -2.405 local terms energy: -508.377685 where: bonds (distance) C4'-P energy: -99.784 bonds (distance) P-C4' energy: -107.876 flat angles C4'-P-C4' energy: -116.542 flat angles P-C4'-P energy: -82.544 tors. eta vs tors. theta energy: -101.630 Dist. restrs. and SS energy: 26.923 (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: 13 Temperature: 1.150000 Total energy: -1672.483471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.483471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.166171 (E_RNA) where: Base-Base interactions energy: -1149.151 where: short stacking energy: -480.030 Base-Backbone interact. energy: -2.867 local terms energy: -542.147740 where: bonds (distance) C4'-P energy: -101.752 bonds (distance) P-C4' energy: -115.754 flat angles C4'-P-C4' energy: -127.551 flat angles P-C4'-P energy: -85.526 tors. eta vs tors. theta energy: -111.564 Dist. restrs. and SS energy: 21.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1580.375744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.375744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.494276 (E_RNA) where: Base-Base interactions energy: -1119.734 where: short stacking energy: -459.763 Base-Backbone interact. energy: -2.714 local terms energy: -515.046999 where: bonds (distance) C4'-P energy: -102.724 bonds (distance) P-C4' energy: -111.189 flat angles C4'-P-C4' energy: -102.483 flat angles P-C4'-P energy: -71.902 tors. eta vs tors. theta energy: -126.750 Dist. restrs. and SS energy: 57.119 (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: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1505.754188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.754188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.599840 (E_RNA) where: Base-Base interactions energy: -1066.621 where: short stacking energy: -395.900 Base-Backbone interact. energy: -3.385 local terms energy: -467.593111 where: bonds (distance) C4'-P energy: -83.710 bonds (distance) P-C4' energy: -106.275 flat angles C4'-P-C4' energy: -99.913 flat angles P-C4'-P energy: -73.128 tors. eta vs tors. theta energy: -104.567 Dist. restrs. and SS energy: 31.846 (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: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1410.039291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.039291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.971935 (E_RNA) where: Base-Base interactions energy: -983.079 where: short stacking energy: -366.547 Base-Backbone interact. energy: 0.774 local terms energy: -462.666509 where: bonds (distance) C4'-P energy: -99.307 bonds (distance) P-C4' energy: -109.408 flat angles C4'-P-C4' energy: -101.785 flat angles P-C4'-P energy: -69.400 tors. eta vs tors. theta energy: -82.766 Dist. restrs. and SS energy: 34.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -1335.832134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.832134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.248508 (E_RNA) where: Base-Base interactions energy: -953.096 where: short stacking energy: -385.576 Base-Backbone interact. energy: 1.520 local terms energy: -425.672077 where: bonds (distance) C4'-P energy: -87.674 bonds (distance) P-C4' energy: -107.281 flat angles C4'-P-C4' energy: -95.559 flat angles P-C4'-P energy: -49.170 tors. eta vs tors. theta energy: -85.988 Dist. restrs. and SS energy: 41.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1937.379826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.379826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.496961 (E_RNA) where: Base-Base interactions energy: -1365.030 where: short stacking energy: -547.479 Base-Backbone interact. energy: -1.428 local terms energy: -605.038883 where: bonds (distance) C4'-P energy: -120.457 bonds (distance) P-C4' energy: -125.210 flat angles C4'-P-C4' energy: -140.057 flat angles P-C4'-P energy: -69.992 tors. eta vs tors. theta energy: -149.323 Dist. restrs. and SS energy: 34.117 (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: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1825.259260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.259260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.143986 (E_RNA) where: Base-Base interactions energy: -1278.433 where: short stacking energy: -523.042 Base-Backbone interact. energy: -1.917 local terms energy: -592.794104 where: bonds (distance) C4'-P energy: -121.459 bonds (distance) P-C4' energy: -132.913 flat angles C4'-P-C4' energy: -125.826 flat angles P-C4'-P energy: -85.200 tors. eta vs tors. theta energy: -127.396 Dist. restrs. and SS energy: 47.885 (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: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1904.830961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.830961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.691918 (E_RNA) where: Base-Base interactions energy: -1344.220 where: short stacking energy: -567.829 Base-Backbone interact. energy: -1.637 local terms energy: -584.835181 where: bonds (distance) C4'-P energy: -102.601 bonds (distance) P-C4' energy: -126.171 flat angles C4'-P-C4' energy: -137.287 flat angles P-C4'-P energy: -72.882 tors. eta vs tors. theta energy: -145.895 Dist. restrs. and SS energy: 25.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1709.339083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.339083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.870386 (E_RNA) where: Base-Base interactions energy: -1179.260 where: short stacking energy: -474.144 Base-Backbone interact. energy: -3.257 local terms energy: -547.353545 where: bonds (distance) C4'-P energy: -122.528 bonds (distance) P-C4' energy: -109.592 flat angles C4'-P-C4' energy: -117.272 flat angles P-C4'-P energy: -76.716 tors. eta vs tors. theta energy: -121.246 Dist. restrs. and SS energy: 20.531 (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: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1703.747372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.747372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.119765 (E_RNA) where: Base-Base interactions energy: -1187.773 where: short stacking energy: -478.499 Base-Backbone interact. energy: 1.406 local terms energy: -543.753290 where: bonds (distance) C4'-P energy: -102.076 bonds (distance) P-C4' energy: -117.527 flat angles C4'-P-C4' energy: -136.141 flat angles P-C4'-P energy: -72.495 tors. eta vs tors. theta energy: -115.514 Dist. restrs. and SS energy: 26.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1555.261543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.261543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.521026 (E_RNA) where: Base-Base interactions energy: -1079.236 where: short stacking energy: -434.667 Base-Backbone interact. energy: 0.363 local terms energy: -501.648519 where: bonds (distance) C4'-P energy: -102.841 bonds (distance) P-C4' energy: -115.150 flat angles C4'-P-C4' energy: -128.156 flat angles P-C4'-P energy: -55.197 tors. eta vs tors. theta energy: -100.305 Dist. restrs. and SS energy: 25.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1671.150855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.150855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.810154 (E_RNA) where: Base-Base interactions energy: -1136.998 where: short stacking energy: -468.670 Base-Backbone interact. energy: -3.641 local terms energy: -554.170937 where: bonds (distance) C4'-P energy: -106.593 bonds (distance) P-C4' energy: -116.748 flat angles C4'-P-C4' energy: -116.780 flat angles P-C4'-P energy: -77.245 tors. eta vs tors. theta energy: -136.805 Dist. restrs. and SS energy: 23.659 (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: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1442.442389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.442389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.113985 (E_RNA) where: Base-Base interactions energy: -1008.877 where: short stacking energy: -418.081 Base-Backbone interact. energy: -1.528 local terms energy: -489.709156 where: bonds (distance) C4'-P energy: -98.924 bonds (distance) P-C4' energy: -115.961 flat angles C4'-P-C4' energy: -111.461 flat angles P-C4'-P energy: -56.769 tors. eta vs tors. theta energy: -106.594 Dist. restrs. and SS energy: 57.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1359.005831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.005831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.938765 (E_RNA) where: Base-Base interactions energy: -961.822 where: short stacking energy: -375.813 Base-Backbone interact. energy: 6.046 local terms energy: -449.163569 where: bonds (distance) C4'-P energy: -108.196 bonds (distance) P-C4' energy: -97.651 flat angles C4'-P-C4' energy: -105.132 flat angles P-C4'-P energy: -55.174 tors. eta vs tors. theta energy: -83.010 Dist. restrs. and SS energy: 45.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1252.098241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.098241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.021615 (E_RNA) where: Base-Base interactions energy: -860.071 where: short stacking energy: -353.034 Base-Backbone interact. energy: 3.424 local terms energy: -442.374298 where: bonds (distance) C4'-P energy: -114.471 bonds (distance) P-C4' energy: -98.797 flat angles C4'-P-C4' energy: -104.175 flat angles P-C4'-P energy: -53.499 tors. eta vs tors. theta energy: -71.432 Dist. restrs. and SS energy: 46.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1968.587834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.587834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.721640 (E_RNA) where: Base-Base interactions energy: -1367.836 where: short stacking energy: -546.063 Base-Backbone interact. energy: -5.588 local terms energy: -624.297928 where: bonds (distance) C4'-P energy: -118.438 bonds (distance) P-C4' energy: -130.903 flat angles C4'-P-C4' energy: -148.369 flat angles P-C4'-P energy: -80.860 tors. eta vs tors. theta energy: -145.728 Dist. restrs. and SS energy: 29.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1951.273322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.273322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.634554 (E_RNA) where: Base-Base interactions energy: -1332.429 where: short stacking energy: -552.065 Base-Backbone interact. energy: -2.404 local terms energy: -633.801265 where: bonds (distance) C4'-P energy: -124.443 bonds (distance) P-C4' energy: -129.862 flat angles C4'-P-C4' energy: -139.633 flat angles P-C4'-P energy: -89.171 tors. eta vs tors. theta energy: -150.693 Dist. restrs. and SS energy: 17.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1818.643593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.643593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.613155 (E_RNA) where: Base-Base interactions energy: -1272.102 where: short stacking energy: -521.382 Base-Backbone interact. energy: -4.859 local terms energy: -585.652626 where: bonds (distance) C4'-P energy: -108.862 bonds (distance) P-C4' energy: -126.609 flat angles C4'-P-C4' energy: -132.743 flat angles P-C4'-P energy: -78.332 tors. eta vs tors. theta energy: -139.108 Dist. restrs. and SS energy: 43.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1833.986802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.986802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.212001 (E_RNA) where: Base-Base interactions energy: -1264.708 where: short stacking energy: -518.267 Base-Backbone interact. energy: 1.035 local terms energy: -591.538968 where: bonds (distance) C4'-P energy: -110.799 bonds (distance) P-C4' energy: -127.508 flat angles C4'-P-C4' energy: -122.757 flat angles P-C4'-P energy: -88.025 tors. eta vs tors. theta energy: -142.450 Dist. restrs. and SS energy: 21.225 (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: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1664.861245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.861245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.693532 (E_RNA) where: Base-Base interactions energy: -1137.830 where: short stacking energy: -479.088 Base-Backbone interact. energy: 0.813 local terms energy: -559.676176 where: bonds (distance) C4'-P energy: -108.099 bonds (distance) P-C4' energy: -129.180 flat angles C4'-P-C4' energy: -128.447 flat angles P-C4'-P energy: -75.342 tors. eta vs tors. theta energy: -118.608 Dist. restrs. and SS energy: 31.832 (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: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1695.179146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.179146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.108960 (E_RNA) where: Base-Base interactions energy: -1167.690 where: short stacking energy: -464.190 Base-Backbone interact. energy: -1.352 local terms energy: -544.067145 where: bonds (distance) C4'-P energy: -115.513 bonds (distance) P-C4' energy: -104.109 flat angles C4'-P-C4' energy: -123.085 flat angles P-C4'-P energy: -69.334 tors. eta vs tors. theta energy: -132.026 Dist. restrs. and SS energy: 17.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1472.576485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.576485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.568083 (E_RNA) where: Base-Base interactions energy: -1029.897 where: short stacking energy: -380.352 Base-Backbone interact. energy: -3.255 local terms energy: -468.415604 where: bonds (distance) C4'-P energy: -97.683 bonds (distance) P-C4' energy: -111.076 flat angles C4'-P-C4' energy: -107.772 flat angles P-C4'-P energy: -65.200 tors. eta vs tors. theta energy: -86.684 Dist. restrs. and SS energy: 28.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1404.178450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.178450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.821264 (E_RNA) where: Base-Base interactions energy: -995.670 where: short stacking energy: -374.582 Base-Backbone interact. energy: 1.120 local terms energy: -438.271053 where: bonds (distance) C4'-P energy: -103.683 bonds (distance) P-C4' energy: -109.491 flat angles C4'-P-C4' energy: -94.989 flat angles P-C4'-P energy: -46.808 tors. eta vs tors. theta energy: -83.300 Dist. restrs. and SS energy: 28.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1374.823219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.823219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.074967 (E_RNA) where: Base-Base interactions energy: -976.405 where: short stacking energy: -409.757 Base-Backbone interact. energy: -1.165 local terms energy: -457.505434 where: bonds (distance) C4'-P energy: -105.570 bonds (distance) P-C4' energy: -91.587 flat angles C4'-P-C4' energy: -96.570 flat angles P-C4'-P energy: -51.185 tors. eta vs tors. theta energy: -112.593 Dist. restrs. and SS energy: 60.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1277.613292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.613292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.257868 (E_RNA) where: Base-Base interactions energy: -864.282 where: short stacking energy: -358.526 Base-Backbone interact. energy: -2.845 local terms energy: -459.131427 where: bonds (distance) C4'-P energy: -108.227 bonds (distance) P-C4' energy: -103.550 flat angles C4'-P-C4' energy: -109.504 flat angles P-C4'-P energy: -53.648 tors. eta vs tors. theta energy: -84.203 Dist. restrs. and SS energy: 48.645 (S_DIST_RNA) chem. 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: -2051.547326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.547326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.265868 (E_RNA) where: Base-Base interactions energy: -1419.398 where: short stacking energy: -590.175 Base-Backbone interact. energy: -0.272 local terms energy: -652.595316 where: bonds (distance) C4'-P energy: -128.390 bonds (distance) P-C4' energy: -143.359 flat angles C4'-P-C4' energy: -129.729 flat angles P-C4'-P energy: -85.208 tors. eta vs tors. theta energy: -165.910 Dist. restrs. and SS energy: 20.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1914.765298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.765298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.109397 (E_RNA) where: Base-Base interactions energy: -1337.437 where: short stacking energy: -538.505 Base-Backbone interact. energy: -5.097 local terms energy: -599.575174 where: bonds (distance) C4'-P energy: -116.940 bonds (distance) P-C4' energy: -113.519 flat angles C4'-P-C4' energy: -134.502 flat angles P-C4'-P energy: -85.466 tors. eta vs tors. theta energy: -149.148 Dist. restrs. and SS energy: 27.344 (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: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1824.343676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.343676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.523559 (E_RNA) where: Base-Base interactions energy: -1275.132 where: short stacking energy: -538.151 Base-Backbone interact. energy: -1.710 local terms energy: -587.681474 where: bonds (distance) C4'-P energy: -120.479 bonds (distance) P-C4' energy: -126.329 flat angles C4'-P-C4' energy: -123.041 flat angles P-C4'-P energy: -79.290 tors. eta vs tors. theta energy: -138.542 Dist. restrs. and SS energy: 40.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1830.636277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.636277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.880141 (E_RNA) where: Base-Base interactions energy: -1271.052 where: short stacking energy: -512.848 Base-Backbone interact. energy: -0.280 local terms energy: -582.547996 where: bonds (distance) C4'-P energy: -100.395 bonds (distance) P-C4' energy: -122.093 flat angles C4'-P-C4' energy: -117.462 flat angles P-C4'-P energy: -89.809 tors. eta vs tors. theta energy: -152.789 Dist. restrs. and SS energy: 23.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1788.420458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.420458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.169454 (E_RNA) where: Base-Base interactions energy: -1234.354 where: short stacking energy: -478.623 Base-Backbone interact. energy: 0.977 local terms energy: -571.791826 where: bonds (distance) C4'-P energy: -102.421 bonds (distance) P-C4' energy: -117.612 flat angles C4'-P-C4' energy: -122.297 flat angles P-C4'-P energy: -81.125 tors. eta vs tors. theta energy: -148.336 Dist. restrs. and SS energy: 16.749 (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: 16 Temperature: 1.150000 Total energy: -1594.907185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.907185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.159896 (E_RNA) where: Base-Base interactions energy: -1134.942 where: short stacking energy: -439.714 Base-Backbone interact. energy: -1.900 local terms energy: -483.317926 where: bonds (distance) C4'-P energy: -91.443 bonds (distance) P-C4' energy: -94.674 flat angles C4'-P-C4' energy: -114.470 flat angles P-C4'-P energy: -63.144 tors. eta vs tors. theta energy: -119.588 Dist. restrs. and SS energy: 25.253 (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: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1481.967974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.967974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.314945 (E_RNA) where: Base-Base interactions energy: -1045.403 where: short stacking energy: -415.909 Base-Backbone interact. energy: -1.125 local terms energy: -464.786168 where: bonds (distance) C4'-P energy: -100.587 bonds (distance) P-C4' energy: -114.739 flat angles C4'-P-C4' energy: -99.415 flat angles P-C4'-P energy: -59.865 tors. eta vs tors. theta energy: -90.179 Dist. restrs. and SS energy: 29.347 (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: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1387.628222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.628222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.430403 (E_RNA) where: Base-Base interactions energy: -962.416 where: short stacking energy: -360.380 Base-Backbone interact. energy: -4.006 local terms energy: -448.008308 where: bonds (distance) C4'-P energy: -89.967 bonds (distance) P-C4' energy: -92.820 flat angles C4'-P-C4' energy: -94.376 flat angles P-C4'-P energy: -72.422 tors. eta vs tors. theta energy: -98.424 Dist. restrs. and SS energy: 26.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1370.344312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.344312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.894959 (E_RNA) where: Base-Base interactions energy: -948.788 where: short stacking energy: -387.924 Base-Backbone interact. energy: -1.008 local terms energy: -458.098900 where: bonds (distance) C4'-P energy: -106.164 bonds (distance) P-C4' energy: -98.696 flat angles C4'-P-C4' energy: -111.208 flat angles P-C4'-P energy: -64.713 tors. eta vs tors. theta energy: -77.317 Dist. restrs. and SS energy: 37.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1303.685251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.685251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.272175 (E_RNA) where: Base-Base interactions energy: -919.399 where: short stacking energy: -358.349 Base-Backbone interact. energy: 1.720 local terms energy: -448.593639 where: bonds (distance) C4'-P energy: -96.972 bonds (distance) P-C4' energy: -121.861 flat angles C4'-P-C4' energy: -109.089 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -84.085 Dist. restrs. and SS energy: 62.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -2059.319815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.319815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.863917 (E_RNA) where: Base-Base interactions energy: -1438.788 where: short stacking energy: -605.023 Base-Backbone interact. energy: 0.331 local terms energy: -637.407072 where: bonds (distance) C4'-P energy: -126.739 bonds (distance) P-C4' energy: -117.237 flat angles C4'-P-C4' energy: -141.247 flat angles P-C4'-P energy: -87.887 tors. eta vs tors. theta energy: -164.297 Dist. restrs. and SS energy: 16.544 (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: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1933.139257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.139257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.732680 (E_RNA) where: Base-Base interactions energy: -1312.613 where: short stacking energy: -533.480 Base-Backbone interact. energy: 7.356 local terms energy: -651.474865 where: bonds (distance) C4'-P energy: -129.901 bonds (distance) P-C4' energy: -126.495 flat angles C4'-P-C4' energy: -142.975 flat angles P-C4'-P energy: -99.575 tors. eta vs tors. theta energy: -152.529 Dist. restrs. and SS energy: 23.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1810.674413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.674413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.874427 (E_RNA) where: Base-Base interactions energy: -1279.965 where: short stacking energy: -539.549 Base-Backbone interact. energy: -1.981 local terms energy: -572.928396 where: bonds (distance) C4'-P energy: -115.375 bonds (distance) P-C4' energy: -118.796 flat angles C4'-P-C4' energy: -123.105 flat angles P-C4'-P energy: -75.497 tors. eta vs tors. theta energy: -140.155 Dist. restrs. and SS energy: 44.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1831.848787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.848787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.481640 (E_RNA) where: Base-Base interactions energy: -1263.522 where: short stacking energy: -505.281 Base-Backbone interact. energy: -2.621 local terms energy: -592.339542 where: bonds (distance) C4'-P energy: -121.713 bonds (distance) P-C4' energy: -108.535 flat angles C4'-P-C4' energy: -128.001 flat angles P-C4'-P energy: -92.350 tors. eta vs tors. theta energy: -141.740 Dist. restrs. and SS energy: 26.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1777.739007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.739007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.047934 (E_RNA) where: Base-Base interactions energy: -1280.034 where: short stacking energy: -514.661 Base-Backbone interact. energy: 4.225 local terms energy: -518.238780 where: bonds (distance) C4'-P energy: -105.548 bonds (distance) P-C4' energy: -91.724 flat angles C4'-P-C4' energy: -123.055 flat angles P-C4'-P energy: -76.468 tors. eta vs tors. theta energy: -121.444 Dist. restrs. and SS energy: 16.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1627.795545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.795545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.321209 (E_RNA) where: Base-Base interactions energy: -1126.808 where: short stacking energy: -478.111 Base-Backbone interact. energy: 1.174 local terms energy: -528.687635 where: bonds (distance) C4'-P energy: -115.239 bonds (distance) P-C4' energy: -103.185 flat angles C4'-P-C4' energy: -117.697 flat angles P-C4'-P energy: -70.869 tors. eta vs tors. theta energy: -121.698 Dist. restrs. and SS energy: 26.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1537.930315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.930315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.535867 (E_RNA) where: Base-Base interactions energy: -1072.403 where: short stacking energy: -452.745 Base-Backbone interact. energy: 5.513 local terms energy: -514.645768 where: bonds (distance) C4'-P energy: -104.590 bonds (distance) P-C4' energy: -112.870 flat angles C4'-P-C4' energy: -115.888 flat angles P-C4'-P energy: -63.250 tors. eta vs tors. theta energy: -118.048 Dist. restrs. and SS energy: 43.606 (S_DIST_RNA) chem. 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: -1420.377983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.377983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.124945 (E_RNA) where: Base-Base interactions energy: -965.072 where: short stacking energy: -404.751 Base-Backbone interact. energy: 0.888 local terms energy: -486.940589 where: bonds (distance) C4'-P energy: -102.966 bonds (distance) P-C4' energy: -106.378 flat angles C4'-P-C4' energy: -107.922 flat angles P-C4'-P energy: -70.742 tors. eta vs tors. theta energy: -98.932 Dist. restrs. and SS energy: 30.747 (S_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: 17 Temperature: 1.300000 Total energy: -1321.605461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.605461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.388041 (E_RNA) where: Base-Base interactions energy: -916.914 where: short stacking energy: -366.237 Base-Backbone interact. energy: 9.657 local terms energy: -447.131179 where: bonds (distance) C4'-P energy: -96.602 bonds (distance) P-C4' energy: -111.420 flat angles C4'-P-C4' energy: -103.988 flat angles P-C4'-P energy: -56.166 tors. eta vs tors. theta energy: -78.955 Dist. restrs. and SS energy: 32.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1284.114574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.114574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.384053 (E_RNA) where: Base-Base interactions energy: -876.542 where: short stacking energy: -357.938 Base-Backbone interact. energy: 4.649 local terms energy: -466.490825 where: bonds (distance) C4'-P energy: -92.188 bonds (distance) P-C4' energy: -111.227 flat angles C4'-P-C4' energy: -118.837 flat angles P-C4'-P energy: -63.466 tors. eta vs tors. theta energy: -80.774 Dist. restrs. and SS energy: 54.269 (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: 18 Temperature: 0.900000 Total energy: -2077.424074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.424074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.429811 (E_RNA) where: Base-Base interactions energy: -1455.339 where: short stacking energy: -602.640 Base-Backbone interact. energy: -4.995 local terms energy: -642.095340 where: bonds (distance) C4'-P energy: -125.080 bonds (distance) P-C4' energy: -119.656 flat angles C4'-P-C4' energy: -143.450 flat angles P-C4'-P energy: -98.059 tors. eta vs tors. theta energy: -155.850 Dist. restrs. and SS energy: 25.006 (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: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1981.178711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.178711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.510443 (E_RNA) where: Base-Base interactions energy: -1370.230 where: short stacking energy: -555.045 Base-Backbone interact. energy: -3.902 local terms energy: -633.378347 where: bonds (distance) C4'-P energy: -126.868 bonds (distance) P-C4' energy: -107.514 flat angles C4'-P-C4' energy: -156.318 flat angles P-C4'-P energy: -86.734 tors. eta vs tors. theta energy: -155.945 Dist. restrs. and SS energy: 26.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1935.812404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.812404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.102781 (E_RNA) where: Base-Base interactions energy: -1338.924 where: short stacking energy: -552.653 Base-Backbone interact. energy: -1.988 local terms energy: -613.191033 where: bonds (distance) C4'-P energy: -114.475 bonds (distance) P-C4' energy: -126.676 flat angles C4'-P-C4' energy: -137.118 flat angles P-C4'-P energy: -85.679 tors. eta vs tors. theta energy: -149.243 Dist. restrs. and SS energy: 18.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1809.189072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.189072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.721323 (E_RNA) where: Base-Base interactions energy: -1275.832 where: short stacking energy: -523.001 Base-Backbone interact. energy: -2.533 local terms energy: -569.356818 where: bonds (distance) C4'-P energy: -107.109 bonds (distance) P-C4' energy: -119.419 flat angles C4'-P-C4' energy: -128.210 flat angles P-C4'-P energy: -75.892 tors. eta vs tors. theta energy: -138.727 Dist. restrs. and SS energy: 38.532 (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: 18 Temperature: 1.100000 Total energy: -1795.919643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.919643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.929151 (E_RNA) where: Base-Base interactions energy: -1267.046 where: short stacking energy: -502.175 Base-Backbone interact. energy: 3.852 local terms energy: -546.735104 where: bonds (distance) C4'-P energy: -113.663 bonds (distance) P-C4' energy: -105.457 flat angles C4'-P-C4' energy: -108.248 flat angles P-C4'-P energy: -80.240 tors. eta vs tors. theta energy: -139.128 Dist. restrs. and SS energy: 14.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1613.496762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.496762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.344296 (E_RNA) where: Base-Base interactions energy: -1112.024 where: short stacking energy: -466.849 Base-Backbone interact. energy: -1.347 local terms energy: -526.973484 where: bonds (distance) C4'-P energy: -109.769 bonds (distance) P-C4' energy: -109.579 flat angles C4'-P-C4' energy: -121.982 flat angles P-C4'-P energy: -73.860 tors. eta vs tors. theta energy: -111.783 Dist. restrs. and SS energy: 26.848 (S_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: 18 Temperature: 1.200000 Total energy: -1538.232283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.232283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.559489 (E_RNA) where: Base-Base interactions energy: -1065.471 where: short stacking energy: -446.894 Base-Backbone interact. energy: 0.090 local terms energy: -507.177981 where: bonds (distance) C4'-P energy: -111.984 bonds (distance) P-C4' energy: -107.448 flat angles C4'-P-C4' energy: -116.879 flat angles P-C4'-P energy: -64.050 tors. eta vs tors. theta energy: -106.818 Dist. restrs. and SS energy: 34.327 (S_DIST_RNA) chem. 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: -1446.372905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.372905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.525994 (E_RNA) where: Base-Base interactions energy: -1004.204 where: short stacking energy: -389.366 Base-Backbone interact. energy: -2.422 local terms energy: -461.899079 where: bonds (distance) C4'-P energy: -85.326 bonds (distance) P-C4' energy: -92.298 flat angles C4'-P-C4' energy: -113.497 flat angles P-C4'-P energy: -70.739 tors. eta vs tors. theta energy: -100.039 Dist. restrs. and SS energy: 22.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1293.536239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.536239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.055078 (E_RNA) where: Base-Base interactions energy: -903.325 where: short stacking energy: -378.231 Base-Backbone interact. energy: -1.394 local terms energy: -436.335901 where: bonds (distance) C4'-P energy: -84.090 bonds (distance) P-C4' energy: -109.141 flat angles C4'-P-C4' energy: -90.494 flat angles P-C4'-P energy: -55.650 tors. eta vs tors. theta energy: -96.960 Dist. restrs. and SS energy: 47.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1303.312793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.312793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.395058 (E_RNA) where: Base-Base interactions energy: -915.327 where: short stacking energy: -341.912 Base-Backbone interact. energy: 1.423 local terms energy: -450.490245 where: bonds (distance) C4'-P energy: -102.844 bonds (distance) P-C4' energy: -118.518 flat angles C4'-P-C4' energy: -86.110 flat angles P-C4'-P energy: -60.878 tors. eta vs tors. theta energy: -82.140 Dist. restrs. and SS energy: 61.082 (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: 19 Temperature: 0.900000 Total energy: -2103.665305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.665305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.419222 (E_RNA) where: Base-Base interactions energy: -1478.247 where: short stacking energy: -615.977 Base-Backbone interact. energy: -2.416 local terms energy: -641.756149 where: bonds (distance) C4'-P energy: -108.829 bonds (distance) P-C4' energy: -130.631 flat angles C4'-P-C4' energy: -143.310 flat angles P-C4'-P energy: -97.344 tors. eta vs tors. theta energy: -161.641 Dist. restrs. and SS energy: 18.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -2000.957551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.957551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.471434 (E_RNA) where: Base-Base interactions energy: -1389.509 where: short stacking energy: -552.127 Base-Backbone interact. energy: -0.337 local terms energy: -633.625465 where: bonds (distance) C4'-P energy: -130.480 bonds (distance) P-C4' energy: -125.318 flat angles C4'-P-C4' energy: -130.793 flat angles P-C4'-P energy: -89.376 tors. eta vs tors. theta energy: -157.659 Dist. restrs. and SS energy: 22.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1921.295005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.295005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.854107 (E_RNA) where: Base-Base interactions energy: -1350.133 where: short stacking energy: -534.682 Base-Backbone interact. energy: -0.646 local terms energy: -586.075317 where: bonds (distance) C4'-P energy: -113.029 bonds (distance) P-C4' energy: -115.979 flat angles C4'-P-C4' energy: -139.546 flat angles P-C4'-P energy: -76.282 tors. eta vs tors. theta energy: -141.239 Dist. restrs. and SS energy: 15.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1845.391496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.391496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.715233 (E_RNA) where: Base-Base interactions energy: -1305.500 where: short stacking energy: -513.965 Base-Backbone interact. energy: -5.614 local terms energy: -573.601271 where: bonds (distance) C4'-P energy: -113.434 bonds (distance) P-C4' energy: -102.586 flat angles C4'-P-C4' energy: -131.570 flat angles P-C4'-P energy: -77.610 tors. eta vs tors. theta energy: -148.402 Dist. restrs. and SS energy: 39.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1830.360985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.360985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.730973 (E_RNA) where: Base-Base interactions energy: -1280.680 where: short stacking energy: -509.797 Base-Backbone interact. energy: 0.610 local terms energy: -565.661032 where: bonds (distance) C4'-P energy: -106.128 bonds (distance) P-C4' energy: -121.276 flat angles C4'-P-C4' energy: -114.252 flat angles P-C4'-P energy: -81.613 tors. eta vs tors. theta energy: -142.392 Dist. restrs. and SS energy: 15.370 (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: 19 Temperature: 1.150000 Total energy: -1597.861530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.861530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.552171 (E_RNA) where: Base-Base interactions energy: -1122.462 where: short stacking energy: -450.939 Base-Backbone interact. energy: 0.465 local terms energy: -501.555292 where: bonds (distance) C4'-P energy: -107.180 bonds (distance) P-C4' energy: -98.820 flat angles C4'-P-C4' energy: -111.893 flat angles P-C4'-P energy: -79.267 tors. eta vs tors. theta energy: -104.396 Dist. restrs. and SS energy: 25.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1454.722561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.722561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.849087 (E_RNA) where: Base-Base interactions energy: -1004.392 where: short stacking energy: -432.010 Base-Backbone interact. energy: -1.202 local terms energy: -484.255975 where: bonds (distance) C4'-P energy: -83.374 bonds (distance) P-C4' energy: -121.243 flat angles C4'-P-C4' energy: -112.969 flat angles P-C4'-P energy: -63.504 tors. eta vs tors. theta energy: -103.167 Dist. restrs. and SS energy: 35.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1494.838486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.838486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.990661 (E_RNA) where: Base-Base interactions energy: -1054.380 where: short stacking energy: -452.265 Base-Backbone interact. energy: -0.911 local terms energy: -469.699584 where: bonds (distance) C4'-P energy: -90.841 bonds (distance) P-C4' energy: -107.097 flat angles C4'-P-C4' energy: -117.788 flat angles P-C4'-P energy: -55.138 tors. eta vs tors. theta energy: -98.836 Dist. restrs. and SS energy: 30.152 (S_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: 19 Temperature: 1.300000 Total energy: -1292.944959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.944959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.381829 (E_RNA) where: Base-Base interactions energy: -878.107 where: short stacking energy: -350.362 Base-Backbone interact. energy: -3.190 local terms energy: -456.084879 where: bonds (distance) C4'-P energy: -91.137 bonds (distance) P-C4' energy: -111.069 flat angles C4'-P-C4' energy: -113.783 flat angles P-C4'-P energy: -70.993 tors. eta vs tors. theta energy: -69.103 Dist. restrs. and SS energy: 44.437 (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: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1306.113924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.113924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.450944 (E_RNA) where: Base-Base interactions energy: -894.948 where: short stacking energy: -358.559 Base-Backbone interact. energy: 2.286 local terms energy: -463.789584 where: bonds (distance) C4'-P energy: -100.273 bonds (distance) P-C4' energy: -106.755 flat angles C4'-P-C4' energy: -100.434 flat angles P-C4'-P energy: -63.530 tors. eta vs tors. theta energy: -92.798 Dist. restrs. and SS energy: 50.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -2092.534033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.534033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.130340 (E_RNA) where: Base-Base interactions energy: -1451.385 where: short stacking energy: -615.256 Base-Backbone interact. energy: -3.395 local terms energy: -658.350083 where: bonds (distance) C4'-P energy: -122.444 bonds (distance) P-C4' energy: -120.736 flat angles C4'-P-C4' energy: -146.105 flat angles P-C4'-P energy: -101.278 tors. eta vs tors. theta energy: -167.788 Dist. restrs. and SS energy: 20.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1998.122423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.122423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.406324 (E_RNA) where: Base-Base interactions energy: -1404.495 where: short stacking energy: -569.809 Base-Backbone interact. energy: -1.873 local terms energy: -616.038293 where: bonds (distance) C4'-P energy: -109.381 bonds (distance) P-C4' energy: -122.187 flat angles C4'-P-C4' energy: -143.902 flat angles P-C4'-P energy: -91.216 tors. eta vs tors. theta energy: -149.352 Dist. restrs. and SS energy: 24.284 (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: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1939.529680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.529680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.393216 (E_RNA) where: Base-Base interactions energy: -1354.484 where: short stacking energy: -550.502 Base-Backbone interact. energy: -1.304 local terms energy: -598.605384 where: bonds (distance) C4'-P energy: -115.827 bonds (distance) P-C4' energy: -110.704 flat angles C4'-P-C4' energy: -132.544 flat angles P-C4'-P energy: -92.867 tors. eta vs tors. theta energy: -146.662 Dist. restrs. and SS energy: 14.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1848.229759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.229759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.544487 (E_RNA) where: Base-Base interactions energy: -1309.567 where: short stacking energy: -537.242 Base-Backbone interact. energy: -1.355 local terms energy: -586.622210 where: bonds (distance) C4'-P energy: -114.432 bonds (distance) P-C4' energy: -124.290 flat angles C4'-P-C4' energy: -128.581 flat angles P-C4'-P energy: -71.662 tors. eta vs tors. theta energy: -147.657 Dist. restrs. and SS energy: 49.315 (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: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1864.002901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.002901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.866291 (E_RNA) where: Base-Base interactions energy: -1292.163 where: short stacking energy: -529.819 Base-Backbone interact. energy: 2.370 local terms energy: -596.072905 where: bonds (distance) C4'-P energy: -108.033 bonds (distance) P-C4' energy: -120.206 flat angles C4'-P-C4' energy: -124.910 flat angles P-C4'-P energy: -95.222 tors. eta vs tors. theta energy: -147.702 Dist. restrs. and SS energy: 21.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1637.792418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.792418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.674674 (E_RNA) where: Base-Base interactions energy: -1132.276 where: short stacking energy: -426.073 Base-Backbone interact. energy: -2.318 local terms energy: -527.080548 where: bonds (distance) C4'-P energy: -110.812 bonds (distance) P-C4' energy: -116.778 flat angles C4'-P-C4' energy: -108.368 flat angles P-C4'-P energy: -77.860 tors. eta vs tors. theta energy: -113.264 Dist. restrs. and SS energy: 23.882 (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: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1511.610810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.610810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.825521 (E_RNA) where: Base-Base interactions energy: -1051.987 where: short stacking energy: -435.787 Base-Backbone interact. energy: -2.964 local terms energy: -482.874547 where: bonds (distance) C4'-P energy: -115.550 bonds (distance) P-C4' energy: -105.772 flat angles C4'-P-C4' energy: -114.139 flat angles P-C4'-P energy: -46.978 tors. eta vs tors. theta energy: -100.436 Dist. restrs. and SS energy: 26.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1433.570477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.570477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.974473 (E_RNA) where: Base-Base interactions energy: -996.620 where: short stacking energy: -372.297 Base-Backbone interact. energy: -2.654 local terms energy: -459.700788 where: bonds (distance) C4'-P energy: -92.576 bonds (distance) P-C4' energy: -108.943 flat angles C4'-P-C4' energy: -92.307 flat angles P-C4'-P energy: -75.939 tors. eta vs tors. theta energy: -89.937 Dist. restrs. and SS energy: 25.404 (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: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1348.063878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.063878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.460475 (E_RNA) where: Base-Base interactions energy: -958.190 where: short stacking energy: -387.036 Base-Backbone interact. energy: 0.146 local terms energy: -454.416596 where: bonds (distance) C4'-P energy: -102.878 bonds (distance) P-C4' energy: -100.933 flat angles C4'-P-C4' energy: -104.113 flat angles P-C4'-P energy: -59.546 tors. eta vs tors. theta energy: -86.946 Dist. restrs. and SS energy: 64.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1280.239597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.239597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.102875 (E_RNA) where: Base-Base interactions energy: -889.798 where: short stacking energy: -354.804 Base-Backbone interact. energy: -4.859 local terms energy: -431.446128 where: bonds (distance) C4'-P energy: -98.813 bonds (distance) P-C4' energy: -93.443 flat angles C4'-P-C4' energy: -115.774 flat angles P-C4'-P energy: -44.233 tors. eta vs tors. theta energy: -79.182 Dist. restrs. and SS energy: 45.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -2088.447031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.447031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.227096 (E_RNA) where: Base-Base interactions energy: -1467.038 where: short stacking energy: -592.119 Base-Backbone interact. energy: -1.597 local terms energy: -641.592739 where: bonds (distance) C4'-P energy: -115.497 bonds (distance) P-C4' energy: -128.957 flat angles C4'-P-C4' energy: -136.265 flat angles P-C4'-P energy: -101.812 tors. eta vs tors. theta energy: -159.061 Dist. restrs. and SS energy: 21.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -2010.681124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.681124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.183605 (E_RNA) where: Base-Base interactions energy: -1411.791 where: short stacking energy: -540.171 Base-Backbone interact. energy: -2.054 local terms energy: -622.337968 where: bonds (distance) C4'-P energy: -120.266 bonds (distance) P-C4' energy: -127.284 flat angles C4'-P-C4' energy: -142.721 flat angles P-C4'-P energy: -83.106 tors. eta vs tors. theta energy: -148.961 Dist. restrs. and SS energy: 25.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1979.977396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.977396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.973510 (E_RNA) where: Base-Base interactions energy: -1371.734 where: short stacking energy: -562.663 Base-Backbone interact. energy: -2.397 local terms energy: -617.842443 where: bonds (distance) C4'-P energy: -117.784 bonds (distance) P-C4' energy: -124.323 flat angles C4'-P-C4' energy: -138.267 flat angles P-C4'-P energy: -86.462 tors. eta vs tors. theta energy: -151.007 Dist. restrs. and SS energy: 11.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1838.523966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.523966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.089447 (E_RNA) where: Base-Base interactions energy: -1290.348 where: short stacking energy: -549.832 Base-Backbone interact. energy: -3.952 local terms energy: -590.789674 where: bonds (distance) C4'-P energy: -96.765 bonds (distance) P-C4' energy: -123.259 flat angles C4'-P-C4' energy: -133.964 flat angles P-C4'-P energy: -88.462 tors. eta vs tors. theta energy: -148.340 Dist. restrs. and SS energy: 46.565 (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: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1822.663635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.663635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.629061 (E_RNA) where: Base-Base interactions energy: -1257.168 where: short stacking energy: -526.411 Base-Backbone interact. energy: 0.015 local terms energy: -585.476132 where: bonds (distance) C4'-P energy: -116.552 bonds (distance) P-C4' energy: -124.732 flat angles C4'-P-C4' energy: -126.274 flat angles P-C4'-P energy: -77.457 tors. eta vs tors. theta energy: -140.462 Dist. restrs. and SS energy: 19.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1600.812534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.812534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.912526 (E_RNA) where: Base-Base interactions energy: -1114.682 where: short stacking energy: -461.101 Base-Backbone interact. energy: 0.435 local terms energy: -529.666132 where: bonds (distance) C4'-P energy: -115.819 bonds (distance) P-C4' energy: -110.309 flat angles C4'-P-C4' energy: -101.616 flat angles P-C4'-P energy: -82.896 tors. eta vs tors. theta energy: -119.027 Dist. restrs. and SS energy: 43.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1499.913463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.913463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.267896 (E_RNA) where: Base-Base interactions energy: -1035.371 where: short stacking energy: -412.495 Base-Backbone interact. energy: -1.056 local terms energy: -489.841223 where: bonds (distance) C4'-P energy: -94.939 bonds (distance) P-C4' energy: -119.856 flat angles C4'-P-C4' energy: -104.784 flat angles P-C4'-P energy: -61.069 tors. eta vs tors. theta energy: -109.193 Dist. restrs. and SS energy: 26.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1392.107097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.107097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.665772 (E_RNA) where: Base-Base interactions energy: -942.828 where: short stacking energy: -384.638 Base-Backbone interact. energy: 1.062 local terms energy: -478.899160 where: bonds (distance) C4'-P energy: -98.486 bonds (distance) P-C4' energy: -111.421 flat angles C4'-P-C4' energy: -109.259 flat angles P-C4'-P energy: -69.549 tors. eta vs tors. theta energy: -90.184 Dist. restrs. and SS energy: 28.559 (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: 21 Temperature: 1.300000 Total energy: -1302.418613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.418613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.944381 (E_RNA) where: Base-Base interactions energy: -905.150 where: short stacking energy: -354.693 Base-Backbone interact. energy: -2.503 local terms energy: -431.290659 where: bonds (distance) C4'-P energy: -95.771 bonds (distance) P-C4' energy: -98.061 flat angles C4'-P-C4' energy: -102.237 flat angles P-C4'-P energy: -60.871 tors. eta vs tors. theta energy: -74.351 Dist. restrs. and SS energy: 36.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1285.408001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.408001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.600961 (E_RNA) where: Base-Base interactions energy: -883.390 where: short stacking energy: -375.837 Base-Backbone interact. energy: 7.398 local terms energy: -462.609085 where: bonds (distance) C4'-P energy: -102.229 bonds (distance) P-C4' energy: -119.291 flat angles C4'-P-C4' energy: -87.972 flat angles P-C4'-P energy: -63.727 tors. eta vs tors. theta energy: -89.389 Dist. restrs. and SS energy: 53.193 (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: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -2117.998478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.998478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.015980 (E_RNA) where: Base-Base interactions energy: -1484.392 where: short stacking energy: -597.513 Base-Backbone interact. energy: -3.589 local terms energy: -643.034827 where: bonds (distance) C4'-P energy: -119.212 bonds (distance) P-C4' energy: -125.618 flat angles C4'-P-C4' energy: -137.776 flat angles P-C4'-P energy: -100.639 tors. eta vs tors. theta energy: -159.790 Dist. restrs. and SS energy: 13.018 (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: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -2025.850149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.850149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.757918 (E_RNA) where: Base-Base interactions energy: -1403.370 where: short stacking energy: -570.245 Base-Backbone interact. energy: -1.374 local terms energy: -650.013830 where: bonds (distance) C4'-P energy: -128.889 bonds (distance) P-C4' energy: -137.597 flat angles C4'-P-C4' energy: -131.429 flat angles P-C4'-P energy: -93.470 tors. eta vs tors. theta energy: -158.628 Dist. restrs. and SS energy: 28.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -2009.822206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.822206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.941609 (E_RNA) where: Base-Base interactions energy: -1406.684 where: short stacking energy: -547.192 Base-Backbone interact. energy: -4.521 local terms energy: -607.736572 where: bonds (distance) C4'-P energy: -113.480 bonds (distance) P-C4' energy: -114.559 flat angles C4'-P-C4' energy: -140.291 flat angles P-C4'-P energy: -90.823 tors. eta vs tors. theta energy: -148.584 Dist. restrs. and SS energy: 9.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1836.879287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.879287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.962127 (E_RNA) where: Base-Base interactions energy: -1267.760 where: short stacking energy: -523.029 Base-Backbone interact. energy: -3.664 local terms energy: -601.537955 where: bonds (distance) C4'-P energy: -107.497 bonds (distance) P-C4' energy: -131.227 flat angles C4'-P-C4' energy: -140.404 flat angles P-C4'-P energy: -80.720 tors. eta vs tors. theta energy: -141.691 Dist. restrs. and SS energy: 36.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1786.444659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.444659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.485858 (E_RNA) where: Base-Base interactions energy: -1253.856 where: short stacking energy: -503.910 Base-Backbone interact. energy: 1.387 local terms energy: -550.016811 where: bonds (distance) C4'-P energy: -100.953 bonds (distance) P-C4' energy: -112.889 flat angles C4'-P-C4' energy: -120.164 flat angles P-C4'-P energy: -80.630 tors. eta vs tors. theta energy: -135.381 Dist. restrs. and SS energy: 16.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1619.606433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.606433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.520621 (E_RNA) where: Base-Base interactions energy: -1140.877 where: short stacking energy: -448.068 Base-Backbone interact. energy: 0.468 local terms energy: -508.111715 where: bonds (distance) C4'-P energy: -98.113 bonds (distance) P-C4' energy: -123.080 flat angles C4'-P-C4' energy: -106.606 flat angles P-C4'-P energy: -66.160 tors. eta vs tors. theta energy: -114.153 Dist. restrs. and SS energy: 28.914 (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: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1485.576691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.576691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.378532 (E_RNA) where: Base-Base interactions energy: -1047.896 where: short stacking energy: -424.477 Base-Backbone interact. energy: -1.576 local terms energy: -458.906872 where: bonds (distance) C4'-P energy: -96.368 bonds (distance) P-C4' energy: -95.571 flat angles C4'-P-C4' energy: -96.548 flat angles P-C4'-P energy: -76.304 tors. eta vs tors. theta energy: -94.116 Dist. restrs. and SS energy: 22.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1446.273644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.273644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.345111 (E_RNA) where: Base-Base interactions energy: -997.480 where: short stacking energy: -430.460 Base-Backbone interact. energy: -0.655 local terms energy: -482.209972 where: bonds (distance) C4'-P energy: -103.410 bonds (distance) P-C4' energy: -111.276 flat angles C4'-P-C4' energy: -98.568 flat angles P-C4'-P energy: -63.639 tors. eta vs tors. theta energy: -105.317 Dist. restrs. and SS energy: 34.071 (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: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1390.686701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.686701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.279634 (E_RNA) where: Base-Base interactions energy: -940.646 where: short stacking energy: -362.195 Base-Backbone interact. energy: -1.370 local terms energy: -485.264078 where: bonds (distance) C4'-P energy: -109.149 bonds (distance) P-C4' energy: -103.980 flat angles C4'-P-C4' energy: -116.104 flat angles P-C4'-P energy: -69.347 tors. eta vs tors. theta energy: -86.685 Dist. restrs. and SS energy: 36.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1260.769926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.769926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.918420 (E_RNA) where: Base-Base interactions energy: -870.399 where: short stacking energy: -340.374 Base-Backbone interact. energy: -2.981 local terms energy: -423.538054 where: bonds (distance) C4'-P energy: -117.725 bonds (distance) P-C4' energy: -92.839 flat angles C4'-P-C4' energy: -85.941 flat angles P-C4'-P energy: -51.878 tors. eta vs tors. theta energy: -75.155 Dist. restrs. and SS energy: 36.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -2101.658211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.658211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.315504 (E_RNA) where: Base-Base interactions energy: -1456.878 where: short stacking energy: -604.443 Base-Backbone interact. energy: -3.326 local terms energy: -659.111517 where: bonds (distance) C4'-P energy: -122.203 bonds (distance) P-C4' energy: -123.885 flat angles C4'-P-C4' energy: -148.736 flat angles P-C4'-P energy: -106.186 tors. eta vs tors. theta energy: -158.101 Dist. restrs. and SS energy: 17.657 (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: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -2063.093434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.093434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.925885 (E_RNA) where: Base-Base interactions energy: -1455.561 where: short stacking energy: -555.887 Base-Backbone interact. energy: 0.401 local terms energy: -616.765610 where: bonds (distance) C4'-P energy: -123.644 bonds (distance) P-C4' energy: -132.088 flat angles C4'-P-C4' energy: -123.837 flat angles P-C4'-P energy: -92.623 tors. eta vs tors. theta energy: -144.572 Dist. restrs. and SS energy: 8.832 (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: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1971.997583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.997583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.420274 (E_RNA) where: Base-Base interactions energy: -1396.152 where: short stacking energy: -562.111 Base-Backbone interact. energy: -3.265 local terms energy: -606.003621 where: bonds (distance) C4'-P energy: -114.027 bonds (distance) P-C4' energy: -116.920 flat angles C4'-P-C4' energy: -135.030 flat angles P-C4'-P energy: -89.331 tors. eta vs tors. theta energy: -150.695 Dist. restrs. and SS energy: 33.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1835.604154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.604154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.624427 (E_RNA) where: Base-Base interactions energy: -1283.801 where: short stacking energy: -511.271 Base-Backbone interact. energy: 1.622 local terms energy: -592.446083 where: bonds (distance) C4'-P energy: -132.817 bonds (distance) P-C4' energy: -123.694 flat angles C4'-P-C4' energy: -126.089 flat angles P-C4'-P energy: -70.597 tors. eta vs tors. theta energy: -139.249 Dist. restrs. and SS energy: 39.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1823.273321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.273321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.223182 (E_RNA) where: Base-Base interactions energy: -1265.839 where: short stacking energy: -497.475 Base-Backbone interact. energy: 3.891 local terms energy: -579.275442 where: bonds (distance) C4'-P energy: -110.679 bonds (distance) P-C4' energy: -115.173 flat angles C4'-P-C4' energy: -122.945 flat angles P-C4'-P energy: -87.465 tors. eta vs tors. theta energy: -143.014 Dist. restrs. and SS energy: 17.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1576.902602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.902602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.897761 (E_RNA) where: Base-Base interactions energy: -1074.284 where: short stacking energy: -447.409 Base-Backbone interact. energy: -3.501 local terms energy: -522.112595 where: bonds (distance) C4'-P energy: -105.602 bonds (distance) P-C4' energy: -115.785 flat angles C4'-P-C4' energy: -111.303 flat angles P-C4'-P energy: -83.388 tors. eta vs tors. theta energy: -106.034 Dist. restrs. and SS energy: 22.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1576.844088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.844088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.575947 (E_RNA) where: Base-Base interactions energy: -1090.390 where: short stacking energy: -409.559 Base-Backbone interact. energy: -2.459 local terms energy: -506.726892 where: bonds (distance) C4'-P energy: -120.045 bonds (distance) P-C4' energy: -120.415 flat angles C4'-P-C4' energy: -94.424 flat angles P-C4'-P energy: -71.454 tors. eta vs tors. theta energy: -100.389 Dist. restrs. and SS energy: 22.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1431.841487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.841487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.601541 (E_RNA) where: Base-Base interactions energy: -994.772 where: short stacking energy: -422.897 Base-Backbone interact. energy: -2.238 local terms energy: -467.591146 where: bonds (distance) C4'-P energy: -89.705 bonds (distance) P-C4' energy: -104.172 flat angles C4'-P-C4' energy: -95.914 flat angles P-C4'-P energy: -65.700 tors. eta vs tors. theta energy: -112.100 Dist. restrs. and SS energy: 32.760 (S_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: 23 Temperature: 1.300000 Total energy: -1332.255070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.255070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.403114 (E_RNA) where: Base-Base interactions energy: -905.224 where: short stacking energy: -383.267 Base-Backbone interact. energy: 4.114 local terms energy: -465.292845 where: bonds (distance) C4'-P energy: -112.913 bonds (distance) P-C4' energy: -97.785 flat angles C4'-P-C4' energy: -105.976 flat angles P-C4'-P energy: -55.600 tors. eta vs tors. theta energy: -93.018 Dist. restrs. and SS energy: 34.148 (S_DIST_RNA) chem. 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: -1303.830293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.830293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.724437 (E_RNA) where: Base-Base interactions energy: -958.867 where: short stacking energy: -365.094 Base-Backbone interact. energy: -0.680 local terms energy: -392.177525 where: bonds (distance) C4'-P energy: -78.159 bonds (distance) P-C4' energy: -115.141 flat angles C4'-P-C4' energy: -83.274 flat angles P-C4'-P energy: -43.525 tors. eta vs tors. theta energy: -72.078 Dist. restrs. and SS energy: 47.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -2107.550391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.550391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.674895 (E_RNA) where: Base-Base interactions energy: -1473.629 where: short stacking energy: -619.609 Base-Backbone interact. energy: -0.495 local terms energy: -656.550523 where: bonds (distance) C4'-P energy: -111.028 bonds (distance) P-C4' energy: -139.687 flat angles C4'-P-C4' energy: -142.137 flat angles P-C4'-P energy: -98.865 tors. eta vs tors. theta energy: -164.833 Dist. restrs. and SS energy: 23.125 (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: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -2052.711999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.711999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.331802 (E_RNA) where: Base-Base interactions energy: -1458.159 where: short stacking energy: -567.278 Base-Backbone interact. energy: 2.042 local terms energy: -605.214806 where: bonds (distance) C4'-P energy: -118.477 bonds (distance) P-C4' energy: -121.569 flat angles C4'-P-C4' energy: -127.569 flat angles P-C4'-P energy: -81.345 tors. eta vs tors. theta energy: -156.256 Dist. restrs. and SS energy: 8.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -2008.066422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.066422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.883187 (E_RNA) where: Base-Base interactions energy: -1453.557 where: short stacking energy: -597.360 Base-Backbone interact. energy: -0.637 local terms energy: -582.689619 where: bonds (distance) C4'-P energy: -115.592 bonds (distance) P-C4' energy: -111.386 flat angles C4'-P-C4' energy: -129.177 flat angles P-C4'-P energy: -74.000 tors. eta vs tors. theta energy: -152.534 Dist. restrs. and SS energy: 28.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1794.987636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.987636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.283832 (E_RNA) where: Base-Base interactions energy: -1246.214 where: short stacking energy: -505.493 Base-Backbone interact. energy: -4.243 local terms energy: -578.827273 where: bonds (distance) C4'-P energy: -108.626 bonds (distance) P-C4' energy: -118.243 flat angles C4'-P-C4' energy: -124.515 flat angles P-C4'-P energy: -86.182 tors. eta vs tors. theta energy: -141.262 Dist. restrs. and SS energy: 34.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1791.233281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.233281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.090824 (E_RNA) where: Base-Base interactions energy: -1268.285 where: short stacking energy: -520.639 Base-Backbone interact. energy: 1.495 local terms energy: -544.300613 where: bonds (distance) C4'-P energy: -95.561 bonds (distance) P-C4' energy: -115.007 flat angles C4'-P-C4' energy: -134.026 flat angles P-C4'-P energy: -68.741 tors. eta vs tors. theta energy: -130.965 Dist. restrs. and SS energy: 19.858 (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: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1580.711147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.711147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.684521 (E_RNA) where: Base-Base interactions energy: -1088.449 where: short stacking energy: -434.016 Base-Backbone interact. energy: -0.468 local terms energy: -516.767254 where: bonds (distance) C4'-P energy: -103.901 bonds (distance) P-C4' energy: -117.484 flat angles C4'-P-C4' energy: -117.791 flat angles P-C4'-P energy: -69.248 tors. eta vs tors. theta energy: -108.343 Dist. restrs. and SS energy: 24.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1567.885796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.885796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.131505 (E_RNA) where: Base-Base interactions energy: -1097.223 where: short stacking energy: -436.385 Base-Backbone interact. energy: -5.741 local terms energy: -500.167552 where: bonds (distance) C4'-P energy: -114.471 bonds (distance) P-C4' energy: -97.817 flat angles C4'-P-C4' energy: -117.908 flat angles P-C4'-P energy: -59.668 tors. eta vs tors. theta energy: -110.304 Dist. restrs. and SS energy: 35.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1425.218627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.218627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.261495 (E_RNA) where: Base-Base interactions energy: -981.160 where: short stacking energy: -375.105 Base-Backbone interact. energy: -2.643 local terms energy: -472.458596 where: bonds (distance) C4'-P energy: -111.616 bonds (distance) P-C4' energy: -91.202 flat angles C4'-P-C4' energy: -86.796 flat angles P-C4'-P energy: -79.106 tors. eta vs tors. theta energy: -103.739 Dist. restrs. and SS energy: 31.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1355.237947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.237947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.396497 (E_RNA) where: Base-Base interactions energy: -936.673 where: short stacking energy: -381.773 Base-Backbone interact. energy: 7.072 local terms energy: -465.795195 where: bonds (distance) C4'-P energy: -96.597 bonds (distance) P-C4' energy: -95.518 flat angles C4'-P-C4' energy: -119.589 flat angles P-C4'-P energy: -56.030 tors. eta vs tors. theta energy: -98.061 Dist. restrs. and SS energy: 40.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1264.729897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.729897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.765395 (E_RNA) where: Base-Base interactions energy: -877.646 where: short stacking energy: -366.286 Base-Backbone interact. energy: 1.517 local terms energy: -431.636506 where: bonds (distance) C4'-P energy: -100.770 bonds (distance) P-C4' energy: -95.442 flat angles C4'-P-C4' energy: -108.390 flat angles P-C4'-P energy: -59.767 tors. eta vs tors. theta energy: -67.268 Dist. restrs. and SS energy: 43.035 (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: 25 Temperature: 0.900000 Total energy: -2146.100635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.100635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.617481 (E_RNA) where: Base-Base interactions energy: -1530.366 where: short stacking energy: -639.211 Base-Backbone interact. energy: 2.626 local terms energy: -635.877234 where: bonds (distance) C4'-P energy: -116.509 bonds (distance) P-C4' energy: -124.374 flat angles C4'-P-C4' energy: -142.793 flat angles P-C4'-P energy: -87.371 tors. eta vs tors. theta energy: -164.830 Dist. restrs. and SS energy: 17.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -2071.819562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.819562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.780931 (E_RNA) where: Base-Base interactions energy: -1462.651 where: short stacking energy: -598.043 Base-Backbone interact. energy: -6.868 local terms energy: -615.261725 where: bonds (distance) C4'-P energy: -114.232 bonds (distance) P-C4' energy: -124.642 flat angles C4'-P-C4' energy: -145.843 flat angles P-C4'-P energy: -81.596 tors. eta vs tors. theta energy: -148.949 Dist. restrs. and SS energy: 12.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1906.705355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.705355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.426633 (E_RNA) where: Base-Base interactions energy: -1340.546 where: short stacking energy: -544.596 Base-Backbone interact. energy: -6.855 local terms energy: -590.025173 where: bonds (distance) C4'-P energy: -122.119 bonds (distance) P-C4' energy: -117.679 flat angles C4'-P-C4' energy: -125.047 flat angles P-C4'-P energy: -78.636 tors. eta vs tors. theta energy: -146.545 Dist. restrs. and SS energy: 30.721 (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: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1832.518445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.518445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.283958 (E_RNA) where: Base-Base interactions energy: -1285.974 where: short stacking energy: -520.014 Base-Backbone interact. energy: -4.351 local terms energy: -572.959496 where: bonds (distance) C4'-P energy: -108.654 bonds (distance) P-C4' energy: -122.486 flat angles C4'-P-C4' energy: -113.822 flat angles P-C4'-P energy: -78.769 tors. eta vs tors. theta energy: -149.228 Dist. restrs. and SS energy: 30.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1833.391994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.391994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.525000 (E_RNA) where: Base-Base interactions energy: -1279.572 where: short stacking energy: -514.352 Base-Backbone interact. energy: 2.095 local terms energy: -574.047958 where: bonds (distance) C4'-P energy: -112.481 bonds (distance) P-C4' energy: -118.495 flat angles C4'-P-C4' energy: -119.979 flat angles P-C4'-P energy: -90.274 tors. eta vs tors. theta energy: -132.819 Dist. restrs. and SS energy: 18.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1645.823623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.823623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.112031 (E_RNA) where: Base-Base interactions energy: -1138.372 where: short stacking energy: -479.355 Base-Backbone interact. energy: 2.852 local terms energy: -538.592752 where: bonds (distance) C4'-P energy: -104.928 bonds (distance) P-C4' energy: -108.960 flat angles C4'-P-C4' energy: -119.479 flat angles P-C4'-P energy: -71.401 tors. eta vs tors. theta energy: -133.825 Dist. restrs. and SS energy: 28.288 (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: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1569.267295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.267295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.807188 (E_RNA) where: Base-Base interactions energy: -1134.492 where: short stacking energy: -449.905 Base-Backbone interact. energy: -3.224 local terms energy: -467.091270 where: bonds (distance) C4'-P energy: -81.542 bonds (distance) P-C4' energy: -123.343 flat angles C4'-P-C4' energy: -97.562 flat angles P-C4'-P energy: -54.345 tors. eta vs tors. theta energy: -110.299 Dist. restrs. and SS energy: 35.540 (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: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1436.442275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.442275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.691663 (E_RNA) where: Base-Base interactions energy: -972.308 where: short stacking energy: -413.798 Base-Backbone interact. energy: 2.947 local terms energy: -500.331272 where: bonds (distance) C4'-P energy: -105.093 bonds (distance) P-C4' energy: -116.922 flat angles C4'-P-C4' energy: -106.362 flat angles P-C4'-P energy: -64.102 tors. eta vs tors. theta energy: -107.853 Dist. restrs. and SS energy: 33.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1316.678326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.678326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.525945 (E_RNA) where: Base-Base interactions energy: -882.466 where: short stacking energy: -346.423 Base-Backbone interact. energy: -0.490 local terms energy: -482.570123 where: bonds (distance) C4'-P energy: -109.238 bonds (distance) P-C4' energy: -113.300 flat angles C4'-P-C4' energy: -105.447 flat angles P-C4'-P energy: -67.270 tors. eta vs tors. theta energy: -87.316 Dist. restrs. and SS energy: 48.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1320.300178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.300178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.519382 (E_RNA) where: Base-Base interactions energy: -899.264 where: short stacking energy: -346.554 Base-Backbone interact. energy: 0.304 local terms energy: -451.559230 where: bonds (distance) C4'-P energy: -92.218 bonds (distance) P-C4' energy: -92.362 flat angles C4'-P-C4' energy: -105.505 flat angles P-C4'-P energy: -66.206 tors. eta vs tors. theta energy: -95.268 Dist. restrs. and SS energy: 30.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -2107.477353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.477353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.973929 (E_RNA) where: Base-Base interactions energy: -1504.163 where: short stacking energy: -631.605 Base-Backbone interact. energy: -3.041 local terms energy: -617.770201 where: bonds (distance) C4'-P energy: -108.927 bonds (distance) P-C4' energy: -132.576 flat angles C4'-P-C4' energy: -135.816 flat angles P-C4'-P energy: -73.574 tors. eta vs tors. theta energy: -166.877 Dist. restrs. and SS energy: 17.497 (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: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -2059.970762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.970762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.299921 (E_RNA) where: Base-Base interactions energy: -1443.734 where: short stacking energy: -567.605 Base-Backbone interact. energy: -2.838 local terms energy: -624.727600 where: bonds (distance) C4'-P energy: -118.680 bonds (distance) P-C4' energy: -128.580 flat angles C4'-P-C4' energy: -141.122 flat angles P-C4'-P energy: -84.186 tors. eta vs tors. theta energy: -152.160 Dist. restrs. and SS energy: 11.329 (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: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1885.985909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.985909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.432956 (E_RNA) where: Base-Base interactions energy: -1330.958 where: short stacking energy: -561.618 Base-Backbone interact. energy: -2.755 local terms energy: -590.719611 where: bonds (distance) C4'-P energy: -107.307 bonds (distance) P-C4' energy: -113.687 flat angles C4'-P-C4' energy: -123.158 flat angles P-C4'-P energy: -91.532 tors. eta vs tors. theta energy: -155.036 Dist. restrs. and SS energy: 38.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1875.873026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.873026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.489940 (E_RNA) where: Base-Base interactions energy: -1339.040 where: short stacking energy: -550.531 Base-Backbone interact. energy: 1.133 local terms energy: -558.582570 where: bonds (distance) C4'-P energy: -103.826 bonds (distance) P-C4' energy: -107.685 flat angles C4'-P-C4' energy: -117.939 flat angles P-C4'-P energy: -76.278 tors. eta vs tors. theta energy: -152.856 Dist. restrs. and SS energy: 20.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1775.313360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.313360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.957661 (E_RNA) where: Base-Base interactions energy: -1259.502 where: short stacking energy: -501.729 Base-Backbone interact. energy: 1.003 local terms energy: -537.458222 where: bonds (distance) C4'-P energy: -96.584 bonds (distance) P-C4' energy: -122.426 flat angles C4'-P-C4' energy: -118.089 flat angles P-C4'-P energy: -72.683 tors. eta vs tors. theta energy: -127.677 Dist. restrs. and SS energy: 20.644 (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: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1670.455647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.455647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.698690 (E_RNA) where: Base-Base interactions energy: -1196.176 where: short stacking energy: -461.658 Base-Backbone interact. energy: -0.335 local terms energy: -499.188149 where: bonds (distance) C4'-P energy: -105.429 bonds (distance) P-C4' energy: -112.007 flat angles C4'-P-C4' energy: -101.652 flat angles P-C4'-P energy: -64.495 tors. eta vs tors. theta energy: -115.606 Dist. restrs. and SS energy: 25.243 (S_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: 26 Temperature: 1.200000 Total energy: -1614.000809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.000809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.939403 (E_RNA) where: Base-Base interactions energy: -1149.156 where: short stacking energy: -454.673 Base-Backbone interact. energy: -3.376 local terms energy: -489.407091 where: bonds (distance) C4'-P energy: -127.901 bonds (distance) P-C4' energy: -84.016 flat angles C4'-P-C4' energy: -105.905 flat angles P-C4'-P energy: -56.312 tors. eta vs tors. theta energy: -115.273 Dist. restrs. and SS energy: 27.939 (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: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1417.001592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.001592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.737822 (E_RNA) where: Base-Base interactions energy: -946.165 where: short stacking energy: -404.821 Base-Backbone interact. energy: -2.200 local terms energy: -501.373250 where: bonds (distance) C4'-P energy: -106.864 bonds (distance) P-C4' energy: -116.543 flat angles C4'-P-C4' energy: -117.879 flat angles P-C4'-P energy: -57.048 tors. eta vs tors. theta energy: -103.039 Dist. restrs. and SS energy: 32.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1457.859396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.859396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.439147 (E_RNA) where: Base-Base interactions energy: -1007.612 where: short stacking energy: -407.577 Base-Backbone interact. energy: -1.076 local terms energy: -474.751102 where: bonds (distance) C4'-P energy: -90.166 bonds (distance) P-C4' energy: -93.692 flat angles C4'-P-C4' energy: -124.989 flat angles P-C4'-P energy: -65.702 tors. eta vs tors. theta energy: -100.202 Dist. restrs. and SS energy: 25.580 (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: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1241.509182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.509182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.502691 (E_RNA) where: Base-Base interactions energy: -866.347 where: short stacking energy: -349.254 Base-Backbone interact. energy: 2.317 local terms energy: -415.472946 where: bonds (distance) C4'-P energy: -103.480 bonds (distance) P-C4' energy: -104.757 flat angles C4'-P-C4' energy: -91.282 flat angles P-C4'-P energy: -46.315 tors. eta vs tors. theta energy: -69.640 Dist. restrs. and SS energy: 37.994 (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: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -2166.339829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.339829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.240149 (E_RNA) where: Base-Base interactions energy: -1525.582 where: short stacking energy: -618.403 Base-Backbone interact. energy: -3.171 local terms energy: -652.487639 where: bonds (distance) C4'-P energy: -127.601 bonds (distance) P-C4' energy: -124.432 flat angles C4'-P-C4' energy: -141.021 flat angles P-C4'-P energy: -87.883 tors. eta vs tors. theta energy: -171.550 Dist. restrs. and SS energy: 14.900 (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: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -2067.379458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.379458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.591457 (E_RNA) where: Base-Base interactions energy: -1445.689 where: short stacking energy: -575.384 Base-Backbone interact. energy: -2.462 local terms energy: -632.440218 where: bonds (distance) C4'-P energy: -116.449 bonds (distance) P-C4' energy: -131.198 flat angles C4'-P-C4' energy: -132.641 flat angles P-C4'-P energy: -97.625 tors. eta vs tors. theta energy: -154.527 Dist. restrs. and SS energy: 13.212 (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: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1968.526244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.526244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.036041 (E_RNA) where: Base-Base interactions energy: -1382.699 where: short stacking energy: -592.579 Base-Backbone interact. energy: 0.043 local terms energy: -620.379749 where: bonds (distance) C4'-P energy: -103.291 bonds (distance) P-C4' energy: -118.092 flat angles C4'-P-C4' energy: -141.799 flat angles P-C4'-P energy: -91.533 tors. eta vs tors. theta energy: -165.665 Dist. restrs. and SS energy: 34.510 (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: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1859.693545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.693545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.708063 (E_RNA) where: Base-Base interactions energy: -1323.009 where: short stacking energy: -530.978 Base-Backbone interact. energy: 8.135 local terms energy: -561.834469 where: bonds (distance) C4'-P energy: -105.189 bonds (distance) P-C4' energy: -106.448 flat angles C4'-P-C4' energy: -120.693 flat angles P-C4'-P energy: -83.402 tors. eta vs tors. theta energy: -146.102 Dist. restrs. and SS energy: 17.015 (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: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1775.138981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.138981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.143750 (E_RNA) where: Base-Base interactions energy: -1230.957 where: short stacking energy: -518.417 Base-Backbone interact. energy: 0.888 local terms energy: -561.073881 where: bonds (distance) C4'-P energy: -115.925 bonds (distance) P-C4' energy: -110.512 flat angles C4'-P-C4' energy: -110.796 flat angles P-C4'-P energy: -80.004 tors. eta vs tors. theta energy: -143.838 Dist. restrs. and SS energy: 16.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1625.032795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.032795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.956803 (E_RNA) where: Base-Base interactions energy: -1145.440 where: short stacking energy: -486.725 Base-Backbone interact. energy: 6.327 local terms energy: -523.843763 where: bonds (distance) C4'-P energy: -103.063 bonds (distance) P-C4' energy: -91.409 flat angles C4'-P-C4' energy: -137.718 flat angles P-C4'-P energy: -67.348 tors. eta vs tors. theta energy: -124.306 Dist. restrs. and SS energy: 37.924 (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: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1579.261368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.261368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.431631 (E_RNA) where: Base-Base interactions energy: -1100.259 where: short stacking energy: -460.973 Base-Backbone interact. energy: -2.137 local terms energy: -493.035636 where: bonds (distance) C4'-P energy: -93.775 bonds (distance) P-C4' energy: -111.282 flat angles C4'-P-C4' energy: -101.837 flat angles P-C4'-P energy: -69.924 tors. eta vs tors. theta energy: -116.217 Dist. restrs. and SS energy: 16.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1566.846246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.846246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.693315 (E_RNA) where: Base-Base interactions energy: -1076.032 where: short stacking energy: -432.854 Base-Backbone interact. energy: -0.788 local terms energy: -513.872964 where: bonds (distance) C4'-P energy: -102.156 bonds (distance) P-C4' energy: -105.755 flat angles C4'-P-C4' energy: -126.627 flat angles P-C4'-P energy: -67.525 tors. eta vs tors. theta energy: -111.810 Dist. restrs. and SS energy: 23.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1363.859125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.859125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.526128 (E_RNA) where: Base-Base interactions energy: -941.148 where: short stacking energy: -377.395 Base-Backbone interact. energy: -2.052 local terms energy: -453.326174 where: bonds (distance) C4'-P energy: -97.534 bonds (distance) P-C4' energy: -98.395 flat angles C4'-P-C4' energy: -106.076 flat angles P-C4'-P energy: -53.115 tors. eta vs tors. theta energy: -98.206 Dist. restrs. and SS energy: 32.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1288.908577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.908577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.738203 (E_RNA) where: Base-Base interactions energy: -922.938 where: short stacking energy: -369.248 Base-Backbone interact. energy: 0.880 local terms energy: -426.680323 where: bonds (distance) C4'-P energy: -89.688 bonds (distance) P-C4' energy: -96.033 flat angles C4'-P-C4' energy: -111.553 flat angles P-C4'-P energy: -50.740 tors. eta vs tors. theta energy: -78.667 Dist. restrs. and SS energy: 59.830 (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: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -2151.805968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.805968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.292959 (E_RNA) where: Base-Base interactions energy: -1526.648 where: short stacking energy: -636.401 Base-Backbone interact. energy: -2.162 local terms energy: -638.483614 where: bonds (distance) C4'-P energy: -119.325 bonds (distance) P-C4' energy: -117.495 flat angles C4'-P-C4' energy: -139.398 flat angles P-C4'-P energy: -101.326 tors. eta vs tors. theta energy: -160.940 Dist. restrs. and SS energy: 15.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -2041.630964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.630964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.666243 (E_RNA) where: Base-Base interactions energy: -1425.836 where: short stacking energy: -543.047 Base-Backbone interact. energy: -1.863 local terms energy: -627.967682 where: bonds (distance) C4'-P energy: -114.128 bonds (distance) P-C4' energy: -132.963 flat angles C4'-P-C4' energy: -134.826 flat angles P-C4'-P energy: -88.991 tors. eta vs tors. theta energy: -157.059 Dist. restrs. and SS energy: 14.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1954.383802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.383802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.961027 (E_RNA) where: Base-Base interactions energy: -1351.746 where: short stacking energy: -577.524 Base-Backbone interact. energy: -2.368 local terms energy: -639.846489 where: bonds (distance) C4'-P energy: -125.720 bonds (distance) P-C4' energy: -125.945 flat angles C4'-P-C4' energy: -142.904 flat angles P-C4'-P energy: -88.193 tors. eta vs tors. theta energy: -157.084 Dist. restrs. and SS energy: 39.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1864.589707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.589707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.555131 (E_RNA) where: Base-Base interactions energy: -1300.431 where: short stacking energy: -522.936 Base-Backbone interact. energy: -3.295 local terms energy: -583.828594 where: bonds (distance) C4'-P energy: -104.608 bonds (distance) P-C4' energy: -123.083 flat angles C4'-P-C4' energy: -133.127 flat angles P-C4'-P energy: -88.683 tors. eta vs tors. theta energy: -134.327 Dist. restrs. and SS energy: 22.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1803.461377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.461377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.916625 (E_RNA) where: Base-Base interactions energy: -1253.913 where: short stacking energy: -502.469 Base-Backbone interact. energy: -0.147 local terms energy: -572.857073 where: bonds (distance) C4'-P energy: -125.977 bonds (distance) P-C4' energy: -102.549 flat angles C4'-P-C4' energy: -123.069 flat angles P-C4'-P energy: -80.838 tors. eta vs tors. theta energy: -140.424 Dist. restrs. and SS energy: 23.455 (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: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1650.787245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.787245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.222719 (E_RNA) where: Base-Base interactions energy: -1140.609 where: short stacking energy: -471.485 Base-Backbone interact. energy: -2.782 local terms energy: -543.831381 where: bonds (distance) C4'-P energy: -114.196 bonds (distance) P-C4' energy: -104.911 flat angles C4'-P-C4' energy: -113.689 flat angles P-C4'-P energy: -86.748 tors. eta vs tors. theta energy: -124.287 Dist. restrs. and SS energy: 36.435 (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: 28 Temperature: 1.200000 Total energy: -1565.560768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.560768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.290752 (E_RNA) where: Base-Base interactions energy: -1103.780 where: short stacking energy: -425.635 Base-Backbone interact. energy: -1.786 local terms energy: -476.724623 where: bonds (distance) C4'-P energy: -101.358 bonds (distance) P-C4' energy: -118.785 flat angles C4'-P-C4' energy: -97.886 flat angles P-C4'-P energy: -70.132 tors. eta vs tors. theta energy: -88.563 Dist. restrs. and SS energy: 16.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1539.750175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.750175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.687522 (E_RNA) where: Base-Base interactions energy: -1032.409 where: short stacking energy: -415.128 Base-Backbone interact. energy: -1.341 local terms energy: -527.937710 where: bonds (distance) C4'-P energy: -106.675 bonds (distance) P-C4' energy: -116.490 flat angles C4'-P-C4' energy: -117.021 flat angles P-C4'-P energy: -75.616 tors. eta vs tors. theta energy: -112.136 Dist. restrs. and SS energy: 21.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1354.145147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.145147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.688113 (E_RNA) where: Base-Base interactions energy: -967.254 where: short stacking energy: -400.197 Base-Backbone interact. energy: -0.895 local terms energy: -416.538932 where: bonds (distance) C4'-P energy: -84.919 bonds (distance) P-C4' energy: -80.685 flat angles C4'-P-C4' energy: -96.522 flat angles P-C4'-P energy: -58.055 tors. eta vs tors. theta energy: -96.358 Dist. restrs. and SS energy: 30.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1310.499350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.499350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.350786 (E_RNA) where: Base-Base interactions energy: -915.291 where: short stacking energy: -390.637 Base-Backbone interact. energy: -1.754 local terms energy: -443.305471 where: bonds (distance) C4'-P energy: -88.894 bonds (distance) P-C4' energy: -110.464 flat angles C4'-P-C4' energy: -94.898 flat angles P-C4'-P energy: -59.625 tors. eta vs tors. theta energy: -89.424 Dist. restrs. and SS energy: 49.851 (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: 29 Temperature: 0.900000 Total energy: -2095.914641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.914641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.344839 (E_RNA) where: Base-Base interactions energy: -1428.948 where: short stacking energy: -582.861 Base-Backbone interact. energy: -3.422 local terms energy: -681.975631 where: bonds (distance) C4'-P energy: -144.712 bonds (distance) P-C4' energy: -135.801 flat angles C4'-P-C4' energy: -153.559 flat angles P-C4'-P energy: -84.528 tors. eta vs tors. theta energy: -163.377 Dist. restrs. and SS energy: 18.430 (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: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -2083.393988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.393988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.726869 (E_RNA) where: Base-Base interactions energy: -1484.626 where: short stacking energy: -582.732 Base-Backbone interact. energy: -5.439 local terms energy: -603.662593 where: bonds (distance) C4'-P energy: -103.311 bonds (distance) P-C4' energy: -124.025 flat angles C4'-P-C4' energy: -132.155 flat angles P-C4'-P energy: -83.727 tors. eta vs tors. theta energy: -160.444 Dist. restrs. and SS energy: 10.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1949.215561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.215561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.177264 (E_RNA) where: Base-Base interactions energy: -1355.090 where: short stacking energy: -579.902 Base-Backbone interact. energy: -2.301 local terms energy: -627.786715 where: bonds (distance) C4'-P energy: -116.116 bonds (distance) P-C4' energy: -126.300 flat angles C4'-P-C4' energy: -134.163 flat angles P-C4'-P energy: -87.829 tors. eta vs tors. theta energy: -163.378 Dist. restrs. and SS energy: 35.962 (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: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1864.214086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.214086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.009659 (E_RNA) where: Base-Base interactions energy: -1315.924 where: short stacking energy: -496.602 Base-Backbone interact. energy: 2.443 local terms energy: -570.528047 where: bonds (distance) C4'-P energy: -117.343 bonds (distance) P-C4' energy: -109.129 flat angles C4'-P-C4' energy: -111.012 flat angles P-C4'-P energy: -92.237 tors. eta vs tors. theta energy: -140.807 Dist. restrs. and SS energy: 19.796 (S_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: -1811.494204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.494204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.283907 (E_RNA) where: Base-Base interactions energy: -1276.103 where: short stacking energy: -502.198 Base-Backbone interact. energy: 0.832 local terms energy: -562.012736 where: bonds (distance) C4'-P energy: -119.712 bonds (distance) P-C4' energy: -117.826 flat angles C4'-P-C4' energy: -113.510 flat angles P-C4'-P energy: -76.569 tors. eta vs tors. theta energy: -134.396 Dist. restrs. and SS energy: 25.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1652.693513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.693513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.514515 (E_RNA) where: Base-Base interactions energy: -1119.177 where: short stacking energy: -467.807 Base-Backbone interact. energy: -0.906 local terms energy: -565.431108 where: bonds (distance) C4'-P energy: -116.517 bonds (distance) P-C4' energy: -120.547 flat angles C4'-P-C4' energy: -128.534 flat angles P-C4'-P energy: -69.942 tors. eta vs tors. theta energy: -129.891 Dist. restrs. and SS energy: 32.821 (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: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1549.440835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.440835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.855885 (E_RNA) where: Base-Base interactions energy: -1072.709 where: short stacking energy: -426.202 Base-Backbone interact. energy: -2.087 local terms energy: -506.059741 where: bonds (distance) C4'-P energy: -107.407 bonds (distance) P-C4' energy: -123.802 flat angles C4'-P-C4' energy: -105.421 flat angles P-C4'-P energy: -62.909 tors. eta vs tors. theta energy: -106.521 Dist. restrs. and SS energy: 31.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1555.517013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.517013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.077583 (E_RNA) where: Base-Base interactions energy: -1089.651 where: short stacking energy: -413.876 Base-Backbone interact. energy: -3.515 local terms energy: -484.910874 where: bonds (distance) C4'-P energy: -106.381 bonds (distance) P-C4' energy: -104.908 flat angles C4'-P-C4' energy: -119.903 flat angles P-C4'-P energy: -63.950 tors. eta vs tors. theta energy: -89.768 Dist. restrs. and SS energy: 22.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1344.005980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.005980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.490983 (E_RNA) where: Base-Base interactions energy: -918.862 where: short stacking energy: -362.390 Base-Backbone interact. energy: -3.813 local terms energy: -455.816420 where: bonds (distance) C4'-P energy: -94.279 bonds (distance) P-C4' energy: -107.874 flat angles C4'-P-C4' energy: -103.123 flat angles P-C4'-P energy: -70.487 tors. eta vs tors. theta energy: -80.054 Dist. restrs. and SS energy: 34.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1270.406918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.406918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.137008 (E_RNA) where: Base-Base interactions energy: -862.815 where: short stacking energy: -361.511 Base-Backbone interact. energy: 3.682 local terms energy: -450.003431 where: bonds (distance) C4'-P energy: -104.099 bonds (distance) P-C4' energy: -92.543 flat angles C4'-P-C4' energy: -101.503 flat angles P-C4'-P energy: -60.898 tors. eta vs tors. theta energy: -90.961 Dist. restrs. and SS energy: 38.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -2130.205146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.205146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.869831 (E_RNA) where: Base-Base interactions energy: -1475.028 where: short stacking energy: -618.063 Base-Backbone interact. energy: -2.576 local terms energy: -670.264921 where: bonds (distance) C4'-P energy: -125.536 bonds (distance) P-C4' energy: -136.652 flat angles C4'-P-C4' energy: -142.101 flat angles P-C4'-P energy: -97.550 tors. eta vs tors. theta energy: -168.427 Dist. restrs. and SS energy: 17.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -2073.958412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.958412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.525348 (E_RNA) where: Base-Base interactions energy: -1460.770 where: short stacking energy: -599.433 Base-Backbone interact. energy: -2.403 local terms energy: -623.352135 where: bonds (distance) C4'-P energy: -115.342 bonds (distance) P-C4' energy: -109.092 flat angles C4'-P-C4' energy: -143.644 flat angles P-C4'-P energy: -90.467 tors. eta vs tors. theta energy: -164.807 Dist. restrs. and SS energy: 12.567 (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: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1951.681177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.681177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.517377 (E_RNA) where: Base-Base interactions energy: -1355.290 where: short stacking energy: -579.993 Base-Backbone interact. energy: -2.810 local terms energy: -624.418167 where: bonds (distance) C4'-P energy: -112.399 bonds (distance) P-C4' energy: -129.377 flat angles C4'-P-C4' energy: -138.370 flat angles P-C4'-P energy: -91.394 tors. eta vs tors. theta energy: -152.879 Dist. restrs. and SS energy: 30.836 (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: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1892.587926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.587926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.363630 (E_RNA) where: Base-Base interactions energy: -1317.755 where: short stacking energy: -556.220 Base-Backbone interact. energy: -0.804 local terms energy: -590.804862 where: bonds (distance) C4'-P energy: -106.354 bonds (distance) P-C4' energy: -117.201 flat angles C4'-P-C4' energy: -127.344 flat angles P-C4'-P energy: -82.132 tors. eta vs tors. theta energy: -157.775 Dist. restrs. and SS energy: 16.776 (S_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: -1791.919000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.919000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.901652 (E_RNA) where: Base-Base interactions energy: -1208.654 where: short stacking energy: -505.609 Base-Backbone interact. energy: -4.083 local terms energy: -606.164429 where: bonds (distance) C4'-P energy: -130.250 bonds (distance) P-C4' energy: -124.705 flat angles C4'-P-C4' energy: -125.130 flat angles P-C4'-P energy: -85.843 tors. eta vs tors. theta energy: -140.236 Dist. restrs. and SS energy: 26.983 (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: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1674.714116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.714116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.337962 (E_RNA) where: Base-Base interactions energy: -1181.293 where: short stacking energy: -460.433 Base-Backbone interact. energy: 1.685 local terms energy: -522.729358 where: bonds (distance) C4'-P energy: -118.940 bonds (distance) P-C4' energy: -121.122 flat angles C4'-P-C4' energy: -98.107 flat angles P-C4'-P energy: -69.201 tors. eta vs tors. theta energy: -115.358 Dist. restrs. and SS energy: 27.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1614.960228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.960228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.830325 (E_RNA) where: Base-Base interactions energy: -1127.251 where: short stacking energy: -454.858 Base-Backbone interact. energy: -0.614 local terms energy: -512.964480 where: bonds (distance) C4'-P energy: -101.597 bonds (distance) P-C4' energy: -109.713 flat angles C4'-P-C4' energy: -116.103 flat angles P-C4'-P energy: -73.284 tors. eta vs tors. theta energy: -112.267 Dist. restrs. and SS energy: 25.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1488.040219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.040219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.490809 (E_RNA) where: Base-Base interactions energy: -1043.006 where: short stacking energy: -408.457 Base-Backbone interact. energy: 0.739 local terms energy: -469.224025 where: bonds (distance) C4'-P energy: -102.368 bonds (distance) P-C4' energy: -91.514 flat angles C4'-P-C4' energy: -107.110 flat angles P-C4'-P energy: -61.311 tors. eta vs tors. theta energy: -106.921 Dist. restrs. and SS energy: 23.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1418.579850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.579850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.370690 (E_RNA) where: Base-Base interactions energy: -1000.609 where: short stacking energy: -383.938 Base-Backbone interact. energy: -1.520 local terms energy: -447.241429 where: bonds (distance) C4'-P energy: -99.184 bonds (distance) P-C4' energy: -87.555 flat angles C4'-P-C4' energy: -93.841 flat angles P-C4'-P energy: -61.888 tors. eta vs tors. theta energy: -104.773 Dist. restrs. and SS energy: 30.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1357.762142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.762142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.587917 (E_RNA) where: Base-Base interactions energy: -964.399 where: short stacking energy: -372.018 Base-Backbone interact. energy: 0.331 local terms energy: -426.519409 where: bonds (distance) C4'-P energy: -91.296 bonds (distance) P-C4' energy: -96.370 flat angles C4'-P-C4' energy: -88.377 flat angles P-C4'-P energy: -60.700 tors. eta vs tors. theta energy: -89.777 Dist. restrs. and SS energy: 32.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -2090.765967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.765967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.300646 (E_RNA) where: Base-Base interactions energy: -1467.048 where: short stacking energy: -612.339 Base-Backbone interact. energy: -2.436 local terms energy: -634.816387 where: bonds (distance) C4'-P energy: -107.676 bonds (distance) P-C4' energy: -122.569 flat angles C4'-P-C4' energy: -136.456 flat angles P-C4'-P energy: -96.143 tors. eta vs tors. theta energy: -171.972 Dist. restrs. and SS energy: 13.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -2095.072137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.072137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.918301 (E_RNA) where: Base-Base interactions energy: -1474.215 where: short stacking energy: -590.123 Base-Backbone interact. energy: -2.128 local terms energy: -631.575957 where: bonds (distance) C4'-P energy: -120.994 bonds (distance) P-C4' energy: -114.280 flat angles C4'-P-C4' energy: -134.453 flat angles P-C4'-P energy: -92.790 tors. eta vs tors. theta energy: -169.060 Dist. restrs. and SS energy: 12.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1934.688160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.688160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.251334 (E_RNA) where: Base-Base interactions energy: -1373.449 where: short stacking energy: -569.481 Base-Backbone interact. energy: 6.722 local terms energy: -601.524455 where: bonds (distance) C4'-P energy: -110.139 bonds (distance) P-C4' energy: -113.008 flat angles C4'-P-C4' energy: -132.692 flat angles P-C4'-P energy: -89.096 tors. eta vs tors. theta energy: -156.589 Dist. restrs. and SS energy: 33.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1945.733561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.733561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.787998 (E_RNA) where: Base-Base interactions energy: -1361.499 where: short stacking energy: -579.627 Base-Backbone interact. energy: -2.679 local terms energy: -601.609898 where: bonds (distance) C4'-P energy: -108.903 bonds (distance) P-C4' energy: -122.827 flat angles C4'-P-C4' energy: -127.857 flat angles P-C4'-P energy: -77.125 tors. eta vs tors. theta energy: -164.897 Dist. restrs. and SS energy: 20.054 (S_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: 31 Temperature: 1.100000 Total energy: -1831.182432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.182432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.142794 (E_RNA) where: Base-Base interactions energy: -1276.338 where: short stacking energy: -527.677 Base-Backbone interact. energy: 3.398 local terms energy: -582.201996 where: bonds (distance) C4'-P energy: -112.662 bonds (distance) P-C4' energy: -128.025 flat angles C4'-P-C4' energy: -132.589 flat angles P-C4'-P energy: -74.192 tors. eta vs tors. theta energy: -134.734 Dist. restrs. and SS energy: 23.960 (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: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1669.425464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.425464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.557092 (E_RNA) where: Base-Base interactions energy: -1190.147 where: short stacking energy: -468.874 Base-Backbone interact. energy: 2.022 local terms energy: -500.431416 where: bonds (distance) C4'-P energy: -104.391 bonds (distance) P-C4' energy: -99.798 flat angles C4'-P-C4' energy: -117.846 flat angles P-C4'-P energy: -67.951 tors. eta vs tors. theta energy: -110.445 Dist. restrs. and SS energy: 19.132 (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: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1610.002591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.002591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.338099 (E_RNA) where: Base-Base interactions energy: -1113.605 where: short stacking energy: -439.333 Base-Backbone interact. energy: 2.855 local terms energy: -524.588125 where: bonds (distance) C4'-P energy: -110.881 bonds (distance) P-C4' energy: -106.686 flat angles C4'-P-C4' energy: -94.592 flat angles P-C4'-P energy: -95.847 tors. eta vs tors. theta energy: -116.582 Dist. restrs. and SS energy: 25.336 (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: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1551.106028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.106028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.843011 (E_RNA) where: Base-Base interactions energy: -1097.070 where: short stacking energy: -424.077 Base-Backbone interact. energy: -3.435 local terms energy: -470.338357 where: bonds (distance) C4'-P energy: -107.469 bonds (distance) P-C4' energy: -79.143 flat angles C4'-P-C4' energy: -116.748 flat angles P-C4'-P energy: -56.587 tors. eta vs tors. theta energy: -110.391 Dist. restrs. and SS energy: 19.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1390.791910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.791910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.526098 (E_RNA) where: Base-Base interactions energy: -1013.843 where: short stacking energy: -406.903 Base-Backbone interact. energy: -1.804 local terms energy: -401.879350 where: bonds (distance) C4'-P energy: -63.365 bonds (distance) P-C4' energy: -88.917 flat angles C4'-P-C4' energy: -105.572 flat angles P-C4'-P energy: -61.649 tors. eta vs tors. theta energy: -82.377 Dist. restrs. and SS energy: 26.734 (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: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1373.384204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.384204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.994691 (E_RNA) where: Base-Base interactions energy: -944.936 where: short stacking energy: -374.733 Base-Backbone interact. energy: -2.636 local terms energy: -455.422784 where: bonds (distance) C4'-P energy: -96.306 bonds (distance) P-C4' energy: -104.387 flat angles C4'-P-C4' energy: -103.563 flat angles P-C4'-P energy: -48.605 tors. eta vs tors. theta energy: -102.563 Dist. restrs. and SS energy: 29.610 (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: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -2111.630673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.630673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.475100 (E_RNA) where: Base-Base interactions energy: -1482.449 where: short stacking energy: -623.240 Base-Backbone interact. energy: -3.358 local terms energy: -647.667968 where: bonds (distance) C4'-P energy: -133.371 bonds (distance) P-C4' energy: -117.719 flat angles C4'-P-C4' energy: -123.267 flat angles P-C4'-P energy: -99.458 tors. eta vs tors. theta energy: -173.854 Dist. restrs. and SS energy: 21.844 (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: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -2089.720793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.720793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.487174 (E_RNA) where: Base-Base interactions energy: -1468.382 where: short stacking energy: -581.941 Base-Backbone interact. energy: -3.305 local terms energy: -631.799384 where: bonds (distance) C4'-P energy: -113.415 bonds (distance) P-C4' energy: -140.371 flat angles C4'-P-C4' energy: -128.733 flat angles P-C4'-P energy: -89.395 tors. eta vs tors. theta energy: -159.885 Dist. restrs. and SS energy: 13.766 (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: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1951.758501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.758501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.856790 (E_RNA) where: Base-Base interactions energy: -1368.151 where: short stacking energy: -548.081 Base-Backbone interact. energy: 4.323 local terms energy: -608.028898 where: bonds (distance) C4'-P energy: -110.546 bonds (distance) P-C4' energy: -119.811 flat angles C4'-P-C4' energy: -130.164 flat angles P-C4'-P energy: -87.085 tors. eta vs tors. theta energy: -160.422 Dist. restrs. and SS energy: 20.098 (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: 32 Temperature: 1.050000 Total energy: -1869.948606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.948606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.714776 (E_RNA) where: Base-Base interactions energy: -1334.522 where: short stacking energy: -540.453 Base-Backbone interact. energy: -4.696 local terms energy: -565.496873 where: bonds (distance) C4'-P energy: -112.783 bonds (distance) P-C4' energy: -107.231 flat angles C4'-P-C4' energy: -124.127 flat angles P-C4'-P energy: -69.722 tors. eta vs tors. theta energy: -151.634 Dist. restrs. and SS energy: 34.766 (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: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1799.203973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.203973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.011251 (E_RNA) where: Base-Base interactions energy: -1274.811 where: short stacking energy: -502.532 Base-Backbone interact. energy: 2.237 local terms energy: -555.437746 where: bonds (distance) C4'-P energy: -102.573 bonds (distance) P-C4' energy: -108.510 flat angles C4'-P-C4' energy: -126.639 flat angles P-C4'-P energy: -81.276 tors. eta vs tors. theta energy: -136.439 Dist. restrs. and SS energy: 28.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1686.206887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.206887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.087595 (E_RNA) where: Base-Base interactions energy: -1160.039 where: short stacking energy: -496.433 Base-Backbone interact. energy: 5.299 local terms energy: -550.347467 where: bonds (distance) C4'-P energy: -111.172 bonds (distance) P-C4' energy: -103.632 flat angles C4'-P-C4' energy: -136.742 flat angles P-C4'-P energy: -72.504 tors. eta vs tors. theta energy: -126.297 Dist. restrs. and SS energy: 18.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1634.250505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.250505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.676008 (E_RNA) where: Base-Base interactions energy: -1142.144 where: short stacking energy: -463.071 Base-Backbone interact. energy: -0.666 local terms energy: -519.866724 where: bonds (distance) C4'-P energy: -103.476 bonds (distance) P-C4' energy: -115.803 flat angles C4'-P-C4' energy: -102.829 flat angles P-C4'-P energy: -73.100 tors. eta vs tors. theta energy: -124.659 Dist. restrs. and SS energy: 28.426 (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: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1582.369892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.369892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.273607 (E_RNA) where: Base-Base interactions energy: -1093.619 where: short stacking energy: -430.171 Base-Backbone interact. energy: -0.172 local terms energy: -521.482365 where: bonds (distance) C4'-P energy: -86.883 bonds (distance) P-C4' energy: -110.680 flat angles C4'-P-C4' energy: -110.511 flat angles P-C4'-P energy: -75.422 tors. eta vs tors. theta energy: -137.986 Dist. restrs. and SS energy: 32.904 (S_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: 32 Temperature: 1.300000 Total energy: -1447.909211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.909211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.186639 (E_RNA) where: Base-Base interactions energy: -1016.281 where: short stacking energy: -407.788 Base-Backbone interact. energy: 0.217 local terms energy: -468.122606 where: bonds (distance) C4'-P energy: -85.729 bonds (distance) P-C4' energy: -96.582 flat angles C4'-P-C4' energy: -104.680 flat angles P-C4'-P energy: -68.159 tors. eta vs tors. theta energy: -112.973 Dist. restrs. and SS energy: 36.277 (S_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: -1368.015021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.015021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.703889 (E_RNA) where: Base-Base interactions energy: -970.322 where: short stacking energy: -382.219 Base-Backbone interact. energy: -1.165 local terms energy: -433.217271 where: bonds (distance) C4'-P energy: -87.630 bonds (distance) P-C4' energy: -100.901 flat angles C4'-P-C4' energy: -90.129 flat angles P-C4'-P energy: -56.655 tors. eta vs tors. theta energy: -97.902 Dist. restrs. and SS energy: 36.689 (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: 33 Temperature: 0.900000 Total energy: -2138.578925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.578925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.493489 (E_RNA) where: Base-Base interactions energy: -1503.866 where: short stacking energy: -638.792 Base-Backbone interact. energy: -4.051 local terms energy: -650.576565 where: bonds (distance) C4'-P energy: -130.852 bonds (distance) P-C4' energy: -121.498 flat angles C4'-P-C4' energy: -137.861 flat angles P-C4'-P energy: -87.785 tors. eta vs tors. theta energy: -172.581 Dist. restrs. and SS energy: 19.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -2072.426507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.426507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.671195 (E_RNA) where: Base-Base interactions energy: -1443.479 where: short stacking energy: -583.447 Base-Backbone interact. energy: -5.141 local terms energy: -638.051377 where: bonds (distance) C4'-P energy: -133.365 bonds (distance) P-C4' energy: -132.521 flat angles C4'-P-C4' energy: -130.625 flat angles P-C4'-P energy: -97.423 tors. eta vs tors. theta energy: -144.117 Dist. restrs. and SS energy: 14.245 (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: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1950.089871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.089871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.835313 (E_RNA) where: Base-Base interactions energy: -1350.657 where: short stacking energy: -550.624 Base-Backbone interact. energy: -0.992 local terms energy: -613.185754 where: bonds (distance) C4'-P energy: -122.978 bonds (distance) P-C4' energy: -114.830 flat angles C4'-P-C4' energy: -138.778 flat angles P-C4'-P energy: -78.419 tors. eta vs tors. theta energy: -158.181 Dist. restrs. and SS energy: 14.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1867.088850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.088850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.965120 (E_RNA) where: Base-Base interactions energy: -1319.101 where: short stacking energy: -536.967 Base-Backbone interact. energy: 1.122 local terms energy: -580.985885 where: bonds (distance) C4'-P energy: -127.617 bonds (distance) P-C4' energy: -119.296 flat angles C4'-P-C4' energy: -129.473 flat angles P-C4'-P energy: -66.181 tors. eta vs tors. theta energy: -138.419 Dist. restrs. and SS energy: 31.876 (S_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: 33 Temperature: 1.100000 Total energy: -1795.407777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.407777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.560720 (E_RNA) where: Base-Base interactions energy: -1234.539 where: short stacking energy: -503.939 Base-Backbone interact. energy: -4.184 local terms energy: -574.837669 where: bonds (distance) C4'-P energy: -105.838 bonds (distance) P-C4' energy: -114.081 flat angles C4'-P-C4' energy: -124.069 flat angles P-C4'-P energy: -87.652 tors. eta vs tors. theta energy: -143.197 Dist. restrs. and SS energy: 18.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1783.694986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.694986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.621687 (E_RNA) where: Base-Base interactions energy: -1233.629 where: short stacking energy: -525.621 Base-Backbone interact. energy: -1.972 local terms energy: -567.020591 where: bonds (distance) C4'-P energy: -104.657 bonds (distance) P-C4' energy: -108.602 flat angles C4'-P-C4' energy: -129.437 flat angles P-C4'-P energy: -85.311 tors. eta vs tors. theta energy: -139.013 Dist. restrs. and SS energy: 18.927 (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: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1610.892735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.892735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.299059 (E_RNA) where: Base-Base interactions energy: -1109.832 where: short stacking energy: -448.235 Base-Backbone interact. energy: -2.208 local terms energy: -525.258992 where: bonds (distance) C4'-P energy: -96.663 bonds (distance) P-C4' energy: -113.765 flat angles C4'-P-C4' energy: -114.837 flat angles P-C4'-P energy: -73.215 tors. eta vs tors. theta energy: -126.779 Dist. restrs. and SS energy: 26.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1551.797060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.797060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.340901 (E_RNA) where: Base-Base interactions energy: -1084.229 where: short stacking energy: -449.871 Base-Backbone interact. energy: -1.632 local terms energy: -493.480110 where: bonds (distance) C4'-P energy: -97.727 bonds (distance) P-C4' energy: -101.827 flat angles C4'-P-C4' energy: -104.061 flat angles P-C4'-P energy: -70.221 tors. eta vs tors. theta energy: -119.644 Dist. restrs. and SS energy: 27.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1463.772531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.772531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.423034 (E_RNA) where: Base-Base interactions energy: -1038.382 where: short stacking energy: -410.172 Base-Backbone interact. energy: 1.285 local terms energy: -476.326337 where: bonds (distance) C4'-P energy: -89.618 bonds (distance) P-C4' energy: -105.277 flat angles C4'-P-C4' energy: -106.959 flat angles P-C4'-P energy: -68.352 tors. eta vs tors. theta energy: -106.120 Dist. restrs. and SS energy: 49.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1348.854384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.854384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.932485 (E_RNA) where: Base-Base interactions energy: -942.939 where: short stacking energy: -356.973 Base-Backbone interact. energy: -3.353 local terms energy: -441.641226 where: bonds (distance) C4'-P energy: -112.924 bonds (distance) P-C4' energy: -95.415 flat angles C4'-P-C4' energy: -102.128 flat angles P-C4'-P energy: -56.966 tors. eta vs tors. theta energy: -74.208 Dist. restrs. and SS energy: 39.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -2135.875702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.875702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.549459 (E_RNA) where: Base-Base interactions energy: -1482.745 where: short stacking energy: -634.060 Base-Backbone interact. energy: -4.320 local terms energy: -668.483684 where: bonds (distance) C4'-P energy: -125.259 bonds (distance) P-C4' energy: -132.143 flat angles C4'-P-C4' energy: -139.324 flat angles P-C4'-P energy: -102.454 tors. eta vs tors. theta energy: -169.304 Dist. restrs. and SS energy: 19.674 (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: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -2079.090315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.090315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.905679 (E_RNA) where: Base-Base interactions energy: -1452.908 where: short stacking energy: -602.502 Base-Backbone interact. energy: -3.029 local terms energy: -634.968621 where: bonds (distance) C4'-P energy: -115.713 bonds (distance) P-C4' energy: -129.219 flat angles C4'-P-C4' energy: -132.160 flat angles P-C4'-P energy: -89.150 tors. eta vs tors. theta energy: -168.726 Dist. restrs. and SS energy: 11.815 (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: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1953.776486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.776486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.100261 (E_RNA) where: Base-Base interactions energy: -1344.992 where: short stacking energy: -542.966 Base-Backbone interact. energy: -2.351 local terms energy: -621.757917 where: bonds (distance) C4'-P energy: -105.752 bonds (distance) P-C4' energy: -132.838 flat angles C4'-P-C4' energy: -136.126 flat angles P-C4'-P energy: -80.991 tors. eta vs tors. theta energy: -166.051 Dist. restrs. and SS energy: 15.324 (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: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1881.250636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.250636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.034217 (E_RNA) where: Base-Base interactions energy: -1295.407 where: short stacking energy: -560.470 Base-Backbone interact. energy: 0.120 local terms energy: -616.746880 where: bonds (distance) C4'-P energy: -125.479 bonds (distance) P-C4' energy: -115.372 flat angles C4'-P-C4' energy: -137.397 flat angles P-C4'-P energy: -85.054 tors. eta vs tors. theta energy: -153.446 Dist. restrs. and SS energy: 30.784 (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: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1830.592707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.592707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.223254 (E_RNA) where: Base-Base interactions energy: -1279.550 where: short stacking energy: -526.088 Base-Backbone interact. energy: -0.433 local terms energy: -570.240611 where: bonds (distance) C4'-P energy: -96.004 bonds (distance) P-C4' energy: -120.826 flat angles C4'-P-C4' energy: -129.910 flat angles P-C4'-P energy: -78.745 tors. eta vs tors. theta energy: -144.756 Dist. restrs. and SS energy: 19.631 (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: 34 Temperature: 1.150000 Total energy: -1730.618152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.618152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.823024 (E_RNA) where: Base-Base interactions energy: -1227.976 where: short stacking energy: -478.153 Base-Backbone interact. energy: 3.255 local terms energy: -535.101480 where: bonds (distance) C4'-P energy: -111.097 bonds (distance) P-C4' energy: -115.053 flat angles C4'-P-C4' energy: -120.447 flat angles P-C4'-P energy: -68.675 tors. eta vs tors. theta energy: -119.830 Dist. restrs. and SS energy: 29.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1664.137026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.137026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.841878 (E_RNA) where: Base-Base interactions energy: -1156.027 where: short stacking energy: -467.961 Base-Backbone interact. energy: -0.247 local terms energy: -541.567538 where: bonds (distance) C4'-P energy: -104.115 bonds (distance) P-C4' energy: -125.361 flat angles C4'-P-C4' energy: -119.494 flat angles P-C4'-P energy: -63.149 tors. eta vs tors. theta energy: -129.448 Dist. restrs. and SS energy: 33.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1552.289740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.289740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.450754 (E_RNA) where: Base-Base interactions energy: -1062.549 where: short stacking energy: -426.083 Base-Backbone interact. energy: -0.798 local terms energy: -515.103654 where: bonds (distance) C4'-P energy: -105.076 bonds (distance) P-C4' energy: -117.848 flat angles C4'-P-C4' energy: -127.259 flat angles P-C4'-P energy: -56.763 tors. eta vs tors. theta energy: -108.158 Dist. restrs. and SS energy: 26.161 (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: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1458.859175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.859175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.209524 (E_RNA) where: Base-Base interactions energy: -1039.321 where: short stacking energy: -404.740 Base-Backbone interact. energy: 3.162 local terms energy: -459.050578 where: bonds (distance) C4'-P energy: -94.159 bonds (distance) P-C4' energy: -89.942 flat angles C4'-P-C4' energy: -105.516 flat angles P-C4'-P energy: -62.224 tors. eta vs tors. theta energy: -107.210 Dist. restrs. and SS energy: 36.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1334.258748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.258748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.080931 (E_RNA) where: Base-Base interactions energy: -954.167 where: short stacking energy: -358.831 Base-Backbone interact. energy: 5.033 local terms energy: -423.947435 where: bonds (distance) C4'-P energy: -85.833 bonds (distance) P-C4' energy: -100.818 flat angles C4'-P-C4' energy: -97.712 flat angles P-C4'-P energy: -61.721 tors. eta vs tors. theta energy: -77.864 Dist. restrs. and SS energy: 38.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -2103.232041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.232041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.726121 (E_RNA) where: Base-Base interactions energy: -1489.075 where: short stacking energy: -631.018 Base-Backbone interact. energy: -3.340 local terms energy: -628.311064 where: bonds (distance) C4'-P energy: -118.718 bonds (distance) P-C4' energy: -120.883 flat angles C4'-P-C4' energy: -131.820 flat angles P-C4'-P energy: -94.612 tors. eta vs tors. theta energy: -162.279 Dist. restrs. and SS energy: 17.494 (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: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -2091.348068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.348068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.549529 (E_RNA) where: Base-Base interactions energy: -1452.299 where: short stacking energy: -599.295 Base-Backbone interact. energy: -0.647 local terms energy: -651.603683 where: bonds (distance) C4'-P energy: -117.183 bonds (distance) P-C4' energy: -114.142 flat angles C4'-P-C4' energy: -147.359 flat angles P-C4'-P energy: -96.022 tors. eta vs tors. theta energy: -176.898 Dist. restrs. and SS energy: 13.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1963.684461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.684461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.636381 (E_RNA) where: Base-Base interactions energy: -1365.543 where: short stacking energy: -569.003 Base-Backbone interact. energy: -2.060 local terms energy: -610.032913 where: bonds (distance) C4'-P energy: -112.957 bonds (distance) P-C4' energy: -120.548 flat angles C4'-P-C4' energy: -129.314 flat angles P-C4'-P energy: -83.749 tors. eta vs tors. theta energy: -163.466 Dist. restrs. and SS energy: 13.952 (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: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1884.815127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.815127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.503207 (E_RNA) where: Base-Base interactions energy: -1289.360 where: short stacking energy: -533.063 Base-Backbone interact. energy: -2.068 local terms energy: -612.075087 where: bonds (distance) C4'-P energy: -116.316 bonds (distance) P-C4' energy: -122.295 flat angles C4'-P-C4' energy: -134.037 flat angles P-C4'-P energy: -88.641 tors. eta vs tors. theta energy: -150.786 Dist. restrs. and SS energy: 18.688 (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: 35 Temperature: 1.100000 Total energy: -1846.933228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.933228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.980445 (E_RNA) where: Base-Base interactions energy: -1319.918 where: short stacking energy: -540.840 Base-Backbone interact. energy: -0.666 local terms energy: -573.397206 where: bonds (distance) C4'-P energy: -115.600 bonds (distance) P-C4' energy: -102.051 flat angles C4'-P-C4' energy: -132.386 flat angles P-C4'-P energy: -84.473 tors. eta vs tors. theta energy: -138.887 Dist. restrs. and SS energy: 47.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1717.799836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.799836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.648030 (E_RNA) where: Base-Base interactions energy: -1192.766 where: short stacking energy: -484.012 Base-Backbone interact. energy: -2.048 local terms energy: -547.833316 where: bonds (distance) C4'-P energy: -104.262 bonds (distance) P-C4' energy: -123.073 flat angles C4'-P-C4' energy: -123.890 flat angles P-C4'-P energy: -70.289 tors. eta vs tors. theta energy: -126.319 Dist. restrs. and SS energy: 24.848 (S_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: 35 Temperature: 1.200000 Total energy: -1699.936105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.936105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.041823 (E_RNA) where: Base-Base interactions energy: -1176.251 where: short stacking energy: -477.633 Base-Backbone interact. energy: -1.424 local terms energy: -557.366535 where: bonds (distance) C4'-P energy: -94.495 bonds (distance) P-C4' energy: -118.479 flat angles C4'-P-C4' energy: -124.234 flat angles P-C4'-P energy: -91.648 tors. eta vs tors. theta energy: -128.511 Dist. restrs. and SS energy: 35.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1561.710735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.710735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.460417 (E_RNA) where: Base-Base interactions energy: -1079.168 where: short stacking energy: -443.085 Base-Backbone interact. energy: 3.138 local terms energy: -507.429904 where: bonds (distance) C4'-P energy: -82.471 bonds (distance) P-C4' energy: -102.022 flat angles C4'-P-C4' energy: -120.183 flat angles P-C4'-P energy: -81.310 tors. eta vs tors. theta energy: -121.444 Dist. restrs. and SS energy: 21.750 (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: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1497.458238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.458238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.554356 (E_RNA) where: Base-Base interactions energy: -1076.506 where: short stacking energy: -422.159 Base-Backbone interact. energy: -2.496 local terms energy: -443.552676 where: bonds (distance) C4'-P energy: -84.659 bonds (distance) P-C4' energy: -99.210 flat angles C4'-P-C4' energy: -105.700 flat angles P-C4'-P energy: -64.630 tors. eta vs tors. theta energy: -89.352 Dist. restrs. and SS energy: 25.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1334.954412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.954412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.371913 (E_RNA) where: Base-Base interactions energy: -926.408 where: short stacking energy: -342.606 Base-Backbone interact. energy: -0.742 local terms energy: -437.222087 where: bonds (distance) C4'-P energy: -110.802 bonds (distance) P-C4' energy: -98.184 flat angles C4'-P-C4' energy: -93.601 flat angles P-C4'-P energy: -62.284 tors. eta vs tors. theta energy: -72.352 Dist. restrs. and SS energy: 29.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -2115.686746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.686746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.826026 (E_RNA) where: Base-Base interactions energy: -1482.814 where: short stacking energy: -604.513 Base-Backbone interact. energy: -2.842 local terms energy: -646.170671 where: bonds (distance) C4'-P energy: -127.114 bonds (distance) P-C4' energy: -125.464 flat angles C4'-P-C4' energy: -132.933 flat angles P-C4'-P energy: -95.553 tors. eta vs tors. theta energy: -165.107 Dist. restrs. and SS energy: 16.139 (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: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -2067.139243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.139243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.045656 (E_RNA) where: Base-Base interactions energy: -1456.900 where: short stacking energy: -597.955 Base-Backbone interact. energy: -2.142 local terms energy: -621.003185 where: bonds (distance) C4'-P energy: -118.345 bonds (distance) P-C4' energy: -122.347 flat angles C4'-P-C4' energy: -129.252 flat angles P-C4'-P energy: -86.036 tors. eta vs tors. theta energy: -165.022 Dist. restrs. and SS energy: 12.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1986.929985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.929985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.129807 (E_RNA) where: Base-Base interactions energy: -1389.784 where: short stacking energy: -598.735 Base-Backbone interact. energy: -2.079 local terms energy: -615.266593 where: bonds (distance) C4'-P energy: -117.975 bonds (distance) P-C4' energy: -111.633 flat angles C4'-P-C4' energy: -144.535 flat angles P-C4'-P energy: -80.711 tors. eta vs tors. theta energy: -160.412 Dist. restrs. and SS energy: 20.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1888.944887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.944887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.050994 (E_RNA) where: Base-Base interactions energy: -1300.417 where: short stacking energy: -530.669 Base-Backbone interact. energy: -1.484 local terms energy: -606.149661 where: bonds (distance) C4'-P energy: -108.079 bonds (distance) P-C4' energy: -125.382 flat angles C4'-P-C4' energy: -126.345 flat angles P-C4'-P energy: -101.390 tors. eta vs tors. theta energy: -144.954 Dist. restrs. and SS energy: 19.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1833.816918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.816918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.498719 (E_RNA) where: Base-Base interactions energy: -1294.616 where: short stacking energy: -538.281 Base-Backbone interact. energy: -0.915 local terms energy: -567.967454 where: bonds (distance) C4'-P energy: -93.690 bonds (distance) P-C4' energy: -124.579 flat angles C4'-P-C4' energy: -134.884 flat angles P-C4'-P energy: -72.092 tors. eta vs tors. theta energy: -142.722 Dist. restrs. and SS energy: 29.682 (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: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1779.511432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.511432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.340925 (E_RNA) where: Base-Base interactions energy: -1270.109 where: short stacking energy: -482.287 Base-Backbone interact. energy: 0.966 local terms energy: -540.198170 where: bonds (distance) C4'-P energy: -109.153 bonds (distance) P-C4' energy: -102.736 flat angles C4'-P-C4' energy: -120.857 flat angles P-C4'-P energy: -75.034 tors. eta vs tors. theta energy: -132.417 Dist. restrs. and SS energy: 29.829 (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: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1620.069505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.069505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.989433 (E_RNA) where: Base-Base interactions energy: -1150.572 where: short stacking energy: -483.650 Base-Backbone interact. energy: 0.008 local terms energy: -522.425616 where: bonds (distance) C4'-P energy: -98.757 bonds (distance) P-C4' energy: -112.715 flat angles C4'-P-C4' energy: -113.931 flat angles P-C4'-P energy: -77.004 tors. eta vs tors. theta energy: -120.018 Dist. restrs. and SS energy: 52.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1609.882476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.882476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.680845 (E_RNA) where: Base-Base interactions energy: -1111.028 where: short stacking energy: -479.583 Base-Backbone interact. energy: 4.250 local terms energy: -531.902741 where: bonds (distance) C4'-P energy: -89.190 bonds (distance) P-C4' energy: -108.246 flat angles C4'-P-C4' energy: -115.951 flat angles P-C4'-P energy: -74.496 tors. eta vs tors. theta energy: -144.019 Dist. restrs. and SS energy: 28.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1512.363911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.363911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.488722 (E_RNA) where: Base-Base interactions energy: -1062.126 where: short stacking energy: -421.114 Base-Backbone interact. energy: 5.682 local terms energy: -477.045433 where: bonds (distance) C4'-P energy: -102.253 bonds (distance) P-C4' energy: -101.691 flat angles C4'-P-C4' energy: -91.036 flat angles P-C4'-P energy: -65.923 tors. eta vs tors. theta energy: -116.143 Dist. restrs. and SS energy: 21.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1333.378523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.378523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.169463 (E_RNA) where: Base-Base interactions energy: -918.238 where: short stacking energy: -365.724 Base-Backbone interact. energy: -0.821 local terms energy: -448.110344 where: bonds (distance) C4'-P energy: -111.581 bonds (distance) P-C4' energy: -96.336 flat angles C4'-P-C4' energy: -101.406 flat angles P-C4'-P energy: -59.068 tors. eta vs tors. theta energy: -79.720 Dist. restrs. and SS energy: 33.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -2137.935276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.935276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.169241 (E_RNA) where: Base-Base interactions energy: -1493.562 where: short stacking energy: -610.125 Base-Backbone interact. energy: -5.614 local terms energy: -652.993454 where: bonds (distance) C4'-P energy: -138.505 bonds (distance) P-C4' energy: -117.844 flat angles C4'-P-C4' energy: -142.110 flat angles P-C4'-P energy: -82.699 tors. eta vs tors. theta energy: -171.836 Dist. restrs. and SS energy: 14.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -2064.675664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.675664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.195710 (E_RNA) where: Base-Base interactions energy: -1418.120 where: short stacking energy: -592.650 Base-Backbone interact. energy: -2.844 local terms energy: -660.231789 where: bonds (distance) C4'-P energy: -112.497 bonds (distance) P-C4' energy: -134.534 flat angles C4'-P-C4' energy: -155.805 flat angles P-C4'-P energy: -90.975 tors. eta vs tors. theta energy: -166.421 Dist. restrs. and SS energy: 16.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1962.428511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.428511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.265739 (E_RNA) where: Base-Base interactions energy: -1345.294 where: short stacking energy: -553.827 Base-Backbone interact. energy: -0.835 local terms energy: -633.136983 where: bonds (distance) C4'-P energy: -119.102 bonds (distance) P-C4' energy: -136.195 flat angles C4'-P-C4' energy: -139.530 flat angles P-C4'-P energy: -85.725 tors. eta vs tors. theta energy: -152.585 Dist. restrs. and SS energy: 16.837 (S_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: 37 Temperature: 1.050000 Total energy: -1907.083884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.083884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.426042 (E_RNA) where: Base-Base interactions energy: -1338.691 where: short stacking energy: -543.752 Base-Backbone interact. energy: -4.201 local terms energy: -584.533944 where: bonds (distance) C4'-P energy: -116.817 bonds (distance) P-C4' energy: -110.158 flat angles C4'-P-C4' energy: -122.151 flat angles P-C4'-P energy: -83.489 tors. eta vs tors. theta energy: -151.919 Dist. restrs. and SS energy: 20.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1836.652269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.652269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.133752 (E_RNA) where: Base-Base interactions energy: -1293.240 where: short stacking energy: -520.236 Base-Backbone interact. energy: -1.750 local terms energy: -566.144064 where: bonds (distance) C4'-P energy: -100.573 bonds (distance) P-C4' energy: -109.017 flat angles C4'-P-C4' energy: -123.045 flat angles P-C4'-P energy: -86.371 tors. eta vs tors. theta energy: -147.139 Dist. restrs. and SS energy: 24.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1825.087269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.087269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.917974 (E_RNA) where: Base-Base interactions energy: -1294.569 where: short stacking energy: -492.189 Base-Backbone interact. energy: 1.995 local terms energy: -554.344312 where: bonds (distance) C4'-P energy: -113.099 bonds (distance) P-C4' energy: -107.617 flat angles C4'-P-C4' energy: -122.413 flat angles P-C4'-P energy: -80.565 tors. eta vs tors. theta energy: -130.650 Dist. restrs. and SS energy: 21.831 (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: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1607.587435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.587435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.285428 (E_RNA) where: Base-Base interactions energy: -1110.504 where: short stacking energy: -429.320 Base-Backbone interact. energy: -1.307 local terms energy: -520.475224 where: bonds (distance) C4'-P energy: -114.207 bonds (distance) P-C4' energy: -105.857 flat angles C4'-P-C4' energy: -113.076 flat angles P-C4'-P energy: -65.089 tors. eta vs tors. theta energy: -122.245 Dist. restrs. and SS energy: 24.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1612.319007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.319007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.767523 (E_RNA) where: Base-Base interactions energy: -1140.368 where: short stacking energy: -474.446 Base-Backbone interact. energy: 6.905 local terms energy: -508.304215 where: bonds (distance) C4'-P energy: -107.736 bonds (distance) P-C4' energy: -97.406 flat angles C4'-P-C4' energy: -111.305 flat angles P-C4'-P energy: -70.844 tors. eta vs tors. theta energy: -121.014 Dist. restrs. and SS energy: 29.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1495.775842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.775842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.569032 (E_RNA) where: Base-Base interactions energy: -1048.819 where: short stacking energy: -409.886 Base-Backbone interact. energy: -4.491 local terms energy: -464.258375 where: bonds (distance) C4'-P energy: -99.441 bonds (distance) P-C4' energy: -107.116 flat angles C4'-P-C4' energy: -100.709 flat angles P-C4'-P energy: -58.959 tors. eta vs tors. theta energy: -98.033 Dist. restrs. and SS energy: 21.793 (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: 37 Temperature: 1.350000 Total energy: -1281.383247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.383247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.972067 (E_RNA) where: Base-Base interactions energy: -897.590 where: short stacking energy: -354.607 Base-Backbone interact. energy: -5.320 local terms energy: -421.062147 where: bonds (distance) C4'-P energy: -92.068 bonds (distance) P-C4' energy: -105.648 flat angles C4'-P-C4' energy: -90.667 flat angles P-C4'-P energy: -48.547 tors. eta vs tors. theta energy: -84.133 Dist. restrs. and SS energy: 42.589 (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: 38 Temperature: 0.900000 Total energy: -2091.989456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.989456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.850074 (E_RNA) where: Base-Base interactions energy: -1475.161 where: short stacking energy: -622.735 Base-Backbone interact. energy: -3.595 local terms energy: -635.093205 where: bonds (distance) C4'-P energy: -125.615 bonds (distance) P-C4' energy: -118.535 flat angles C4'-P-C4' energy: -137.600 flat angles P-C4'-P energy: -81.760 tors. eta vs tors. theta energy: -171.583 Dist. restrs. and SS energy: 21.861 (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: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -2094.296932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.296932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.314452 (E_RNA) where: Base-Base interactions energy: -1492.463 where: short stacking energy: -601.514 Base-Backbone interact. energy: -2.278 local terms energy: -612.573127 where: bonds (distance) C4'-P energy: -116.764 bonds (distance) P-C4' energy: -115.422 flat angles C4'-P-C4' energy: -129.463 flat angles P-C4'-P energy: -86.215 tors. eta vs tors. theta energy: -164.710 Dist. restrs. and SS energy: 13.018 (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: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1985.493312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.493312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.940419 (E_RNA) where: Base-Base interactions energy: -1399.690 where: short stacking energy: -562.048 Base-Backbone interact. energy: 3.085 local terms energy: -604.335496 where: bonds (distance) C4'-P energy: -111.522 bonds (distance) P-C4' energy: -115.945 flat angles C4'-P-C4' energy: -129.614 flat angles P-C4'-P energy: -91.626 tors. eta vs tors. theta energy: -155.629 Dist. restrs. and SS energy: 15.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1908.272049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.272049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.471972 (E_RNA) where: Base-Base interactions energy: -1331.608 where: short stacking energy: -556.581 Base-Backbone interact. energy: -2.364 local terms energy: -598.500191 where: bonds (distance) C4'-P energy: -121.660 bonds (distance) P-C4' energy: -103.328 flat angles C4'-P-C4' energy: -135.393 flat angles P-C4'-P energy: -82.013 tors. eta vs tors. theta energy: -156.106 Dist. restrs. and SS energy: 24.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1826.635063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.635063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.499194 (E_RNA) where: Base-Base interactions energy: -1273.282 where: short stacking energy: -519.811 Base-Backbone interact. energy: -0.183 local terms energy: -579.034726 where: bonds (distance) C4'-P energy: -117.599 bonds (distance) P-C4' energy: -105.411 flat angles C4'-P-C4' energy: -126.235 flat angles P-C4'-P energy: -79.835 tors. eta vs tors. theta energy: -149.953 Dist. restrs. and SS energy: 25.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1738.380088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.380088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.383571 (E_RNA) where: Base-Base interactions energy: -1236.131 where: short stacking energy: -490.462 Base-Backbone interact. energy: -1.905 local terms energy: -523.347524 where: bonds (distance) C4'-P energy: -90.565 bonds (distance) P-C4' energy: -96.770 flat angles C4'-P-C4' energy: -109.003 flat angles P-C4'-P energy: -85.328 tors. eta vs tors. theta energy: -141.681 Dist. restrs. and SS energy: 23.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1607.824692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.824692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.568951 (E_RNA) where: Base-Base interactions energy: -1103.059 where: short stacking energy: -406.272 Base-Backbone interact. energy: 0.460 local terms energy: -526.970226 where: bonds (distance) C4'-P energy: -113.587 bonds (distance) P-C4' energy: -120.299 flat angles C4'-P-C4' energy: -111.375 flat angles P-C4'-P energy: -57.201 tors. eta vs tors. theta energy: -124.508 Dist. restrs. and SS energy: 21.744 (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: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1539.376053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.376053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.597097 (E_RNA) where: Base-Base interactions energy: -1079.743 where: short stacking energy: -442.914 Base-Backbone interact. energy: -0.918 local terms energy: -484.935764 where: bonds (distance) C4'-P energy: -93.058 bonds (distance) P-C4' energy: -93.097 flat angles C4'-P-C4' energy: -113.553 flat angles P-C4'-P energy: -71.031 tors. eta vs tors. theta energy: -114.196 Dist. restrs. and SS energy: 26.221 (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: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1494.917218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.917218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.029896 (E_RNA) where: Base-Base interactions energy: -1046.287 where: short stacking energy: -403.508 Base-Backbone interact. energy: 1.712 local terms energy: -482.455012 where: bonds (distance) C4'-P energy: -85.934 bonds (distance) P-C4' energy: -103.716 flat angles C4'-P-C4' energy: -113.169 flat angles P-C4'-P energy: -87.041 tors. eta vs tors. theta energy: -92.595 Dist. restrs. and SS energy: 32.113 (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: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1295.832663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.832663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.664262 (E_RNA) where: Base-Base interactions energy: -890.196 where: short stacking energy: -346.737 Base-Backbone interact. energy: 5.402 local terms energy: -446.869707 where: bonds (distance) C4'-P energy: -104.718 bonds (distance) P-C4' energy: -109.162 flat angles C4'-P-C4' energy: -118.175 flat angles P-C4'-P energy: -55.004 tors. eta vs tors. theta energy: -59.811 Dist. restrs. and SS energy: 35.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -2135.429299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.429299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.339679 (E_RNA) where: Base-Base interactions energy: -1492.097 where: short stacking energy: -602.963 Base-Backbone interact. energy: -3.060 local terms energy: -657.182715 where: bonds (distance) C4'-P energy: -135.134 bonds (distance) P-C4' energy: -124.650 flat angles C4'-P-C4' energy: -144.112 flat angles P-C4'-P energy: -94.348 tors. eta vs tors. theta energy: -158.939 Dist. restrs. and SS energy: 16.910 (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: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -2074.887115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.887115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.106139 (E_RNA) where: Base-Base interactions energy: -1446.896 where: short stacking energy: -613.542 Base-Backbone interact. energy: -0.176 local terms energy: -643.034362 where: bonds (distance) C4'-P energy: -112.120 bonds (distance) P-C4' energy: -128.040 flat angles C4'-P-C4' energy: -132.971 flat angles P-C4'-P energy: -92.297 tors. eta vs tors. theta energy: -177.606 Dist. restrs. and SS energy: 15.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1973.618788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.618788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.676343 (E_RNA) where: Base-Base interactions energy: -1379.092 where: short stacking energy: -582.453 Base-Backbone interact. energy: -3.558 local terms energy: -605.026300 where: bonds (distance) C4'-P energy: -101.867 bonds (distance) P-C4' energy: -128.231 flat angles C4'-P-C4' energy: -133.561 flat angles P-C4'-P energy: -78.849 tors. eta vs tors. theta energy: -162.518 Dist. restrs. and SS energy: 14.058 (S_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: 39 Temperature: 1.050000 Total energy: -1922.722422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.722422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.425673 (E_RNA) where: Base-Base interactions energy: -1327.440 where: short stacking energy: -568.356 Base-Backbone interact. energy: 3.018 local terms energy: -614.003518 where: bonds (distance) C4'-P energy: -117.581 bonds (distance) P-C4' energy: -125.027 flat angles C4'-P-C4' energy: -143.588 flat angles P-C4'-P energy: -75.924 tors. eta vs tors. theta energy: -151.884 Dist. restrs. and SS energy: 15.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1825.134044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.134044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.320187 (E_RNA) where: Base-Base interactions energy: -1267.389 where: short stacking energy: -519.656 Base-Backbone interact. energy: 0.368 local terms energy: -584.299322 where: bonds (distance) C4'-P energy: -111.570 bonds (distance) P-C4' energy: -119.291 flat angles C4'-P-C4' energy: -128.009 flat angles P-C4'-P energy: -83.367 tors. eta vs tors. theta energy: -142.062 Dist. restrs. and SS energy: 26.186 (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: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1749.913649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.913649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.334264 (E_RNA) where: Base-Base interactions energy: -1242.994 where: short stacking energy: -508.450 Base-Backbone interact. energy: 1.427 local terms energy: -526.766468 where: bonds (distance) C4'-P energy: -100.501 bonds (distance) P-C4' energy: -105.831 flat angles C4'-P-C4' energy: -117.327 flat angles P-C4'-P energy: -68.903 tors. eta vs tors. theta energy: -134.204 Dist. restrs. and SS energy: 18.421 (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: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1571.162252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.162252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.673343 (E_RNA) where: Base-Base interactions energy: -1096.463 where: short stacking energy: -447.801 Base-Backbone interact. energy: 1.439 local terms energy: -502.648674 where: bonds (distance) C4'-P energy: -102.994 bonds (distance) P-C4' energy: -93.554 flat angles C4'-P-C4' energy: -129.135 flat angles P-C4'-P energy: -75.695 tors. eta vs tors. theta energy: -101.270 Dist. restrs. and SS energy: 26.511 (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: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1591.680645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.680645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.778537 (E_RNA) where: Base-Base interactions energy: -1119.784 where: short stacking energy: -421.425 Base-Backbone interact. energy: 7.602 local terms energy: -491.597224 where: bonds (distance) C4'-P energy: -92.985 bonds (distance) P-C4' energy: -123.270 flat angles C4'-P-C4' energy: -102.830 flat angles P-C4'-P energy: -57.867 tors. eta vs tors. theta energy: -114.645 Dist. restrs. and SS energy: 12.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1487.996775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.996775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.229594 (E_RNA) where: Base-Base interactions energy: -1042.393 where: short stacking energy: -415.934 Base-Backbone interact. energy: 4.149 local terms energy: -471.985311 where: bonds (distance) C4'-P energy: -100.025 bonds (distance) P-C4' energy: -89.192 flat angles C4'-P-C4' energy: -105.057 flat angles P-C4'-P energy: -62.427 tors. eta vs tors. theta energy: -115.284 Dist. restrs. and SS energy: 22.233 (S_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: -1270.744478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.744478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.525448 (E_RNA) where: Base-Base interactions energy: -906.824 where: short stacking energy: -343.275 Base-Backbone interact. energy: 4.319 local terms energy: -398.020574 where: bonds (distance) C4'-P energy: -96.186 bonds (distance) P-C4' energy: -90.774 flat angles C4'-P-C4' energy: -81.695 flat angles P-C4'-P energy: -60.221 tors. eta vs tors. theta energy: -69.145 Dist. restrs. and SS energy: 29.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -2116.335971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.335971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.383923 (E_RNA) where: Base-Base interactions energy: -1480.813 where: short stacking energy: -607.834 Base-Backbone interact. energy: -1.687 local terms energy: -656.884138 where: bonds (distance) C4'-P energy: -117.680 bonds (distance) P-C4' energy: -134.406 flat angles C4'-P-C4' energy: -139.723 flat angles P-C4'-P energy: -97.364 tors. eta vs tors. theta energy: -167.711 Dist. restrs. and SS energy: 23.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -2110.570836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.570836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.497586 (E_RNA) where: Base-Base interactions energy: -1475.219 where: short stacking energy: -614.666 Base-Backbone interact. energy: 2.097 local terms energy: -652.374877 where: bonds (distance) C4'-P energy: -112.101 bonds (distance) P-C4' energy: -114.137 flat angles C4'-P-C4' energy: -141.968 flat angles P-C4'-P energy: -107.862 tors. eta vs tors. theta energy: -176.307 Dist. restrs. and SS energy: 14.927 (S_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: 40 Temperature: 1.000000 Total energy: -1998.918674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.918674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.998652 (E_RNA) where: Base-Base interactions energy: -1387.045 where: short stacking energy: -586.923 Base-Backbone interact. energy: -2.127 local terms energy: -624.826878 where: bonds (distance) C4'-P energy: -114.925 bonds (distance) P-C4' energy: -126.245 flat angles C4'-P-C4' energy: -140.219 flat angles P-C4'-P energy: -89.802 tors. eta vs tors. theta energy: -153.636 Dist. restrs. and SS energy: 15.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1904.930335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.930335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.202145 (E_RNA) where: Base-Base interactions energy: -1299.958 where: short stacking energy: -523.082 Base-Backbone interact. energy: 0.533 local terms energy: -619.777446 where: bonds (distance) C4'-P energy: -110.554 bonds (distance) P-C4' energy: -138.984 flat angles C4'-P-C4' energy: -126.006 flat angles P-C4'-P energy: -98.490 tors. eta vs tors. theta energy: -145.742 Dist. restrs. and SS energy: 14.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1797.367989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.367989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.628901 (E_RNA) where: Base-Base interactions energy: -1251.577 where: short stacking energy: -479.741 Base-Backbone interact. energy: 0.574 local terms energy: -570.626431 where: bonds (distance) C4'-P energy: -109.235 bonds (distance) P-C4' energy: -115.187 flat angles C4'-P-C4' energy: -132.604 flat angles P-C4'-P energy: -86.068 tors. eta vs tors. theta energy: -127.532 Dist. restrs. and SS energy: 24.261 (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: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1777.359346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.359346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.054031 (E_RNA) where: Base-Base interactions energy: -1282.954 where: short stacking energy: -518.904 Base-Backbone interact. energy: 4.122 local terms energy: -534.222237 where: bonds (distance) C4'-P energy: -95.110 bonds (distance) P-C4' energy: -95.459 flat angles C4'-P-C4' energy: -119.847 flat angles P-C4'-P energy: -78.016 tors. eta vs tors. theta energy: -145.790 Dist. restrs. and SS energy: 35.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1616.858963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.858963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.613043 (E_RNA) where: Base-Base interactions energy: -1137.284 where: short stacking energy: -429.865 Base-Backbone interact. energy: 8.290 local terms energy: -495.619017 where: bonds (distance) C4'-P energy: -103.624 bonds (distance) P-C4' energy: -110.377 flat angles C4'-P-C4' energy: -100.089 flat angles P-C4'-P energy: -77.967 tors. eta vs tors. theta energy: -103.563 Dist. restrs. and SS energy: 7.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1528.497653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.497653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.372524 (E_RNA) where: Base-Base interactions energy: -1071.592 where: short stacking energy: -408.695 Base-Backbone interact. energy: -3.967 local terms energy: -491.813742 where: bonds (distance) C4'-P energy: -90.579 bonds (distance) P-C4' energy: -111.603 flat angles C4'-P-C4' energy: -123.648 flat angles P-C4'-P energy: -68.350 tors. eta vs tors. theta energy: -97.633 Dist. restrs. and SS energy: 38.875 (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: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1553.011029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.011029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.612442 (E_RNA) where: Base-Base interactions energy: -1091.063 where: short stacking energy: -422.971 Base-Backbone interact. energy: -2.832 local terms energy: -484.716696 where: bonds (distance) C4'-P energy: -85.189 bonds (distance) P-C4' energy: -107.070 flat angles C4'-P-C4' energy: -123.241 flat angles P-C4'-P energy: -52.311 tors. eta vs tors. theta energy: -116.906 Dist. restrs. and SS energy: 25.601 (S_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: 40 Temperature: 1.350000 Total energy: -1239.157709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.157709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.493280 (E_RNA) where: Base-Base interactions energy: -871.444 where: short stacking energy: -320.344 Base-Backbone interact. energy: 1.871 local terms energy: -400.919821 where: bonds (distance) C4'-P energy: -92.334 bonds (distance) P-C4' energy: -79.038 flat angles C4'-P-C4' energy: -110.810 flat angles P-C4'-P energy: -59.090 tors. eta vs tors. theta energy: -59.649 Dist. restrs. and SS energy: 31.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -2122.140286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.140286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.770622 (E_RNA) where: Base-Base interactions energy: -1497.490 where: short stacking energy: -602.246 Base-Backbone interact. energy: -1.848 local terms energy: -639.432151 where: bonds (distance) C4'-P energy: -131.291 bonds (distance) P-C4' energy: -129.435 flat angles C4'-P-C4' energy: -124.711 flat angles P-C4'-P energy: -88.918 tors. eta vs tors. theta energy: -165.076 Dist. restrs. and SS energy: 16.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -2115.812980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.812980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.591388 (E_RNA) where: Base-Base interactions energy: -1483.779 where: short stacking energy: -600.436 Base-Backbone interact. energy: -2.862 local terms energy: -640.950867 where: bonds (distance) C4'-P energy: -121.641 bonds (distance) P-C4' energy: -125.334 flat angles C4'-P-C4' energy: -131.440 flat angles P-C4'-P energy: -89.031 tors. eta vs tors. theta energy: -173.505 Dist. restrs. and SS energy: 11.778 (S_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: 41 Temperature: 1.000000 Total energy: -1981.152218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.152218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.491913 (E_RNA) where: Base-Base interactions energy: -1395.261 where: short stacking energy: -555.755 Base-Backbone interact. energy: 1.682 local terms energy: -598.912976 where: bonds (distance) C4'-P energy: -110.365 bonds (distance) P-C4' energy: -126.964 flat angles C4'-P-C4' energy: -129.157 flat angles P-C4'-P energy: -90.473 tors. eta vs tors. theta energy: -141.954 Dist. restrs. and SS energy: 11.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1900.276102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.276102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.136235 (E_RNA) where: Base-Base interactions energy: -1319.134 where: short stacking energy: -544.799 Base-Backbone interact. energy: -2.682 local terms energy: -595.319816 where: bonds (distance) C4'-P energy: -119.159 bonds (distance) P-C4' energy: -102.549 flat angles C4'-P-C4' energy: -125.654 flat angles P-C4'-P energy: -101.276 tors. eta vs tors. theta energy: -146.681 Dist. restrs. and SS energy: 16.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1860.224659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.224659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.487026 (E_RNA) where: Base-Base interactions energy: -1302.625 where: short stacking energy: -515.488 Base-Backbone interact. energy: -1.557 local terms energy: -571.305242 where: bonds (distance) C4'-P energy: -118.869 bonds (distance) P-C4' energy: -105.017 flat angles C4'-P-C4' energy: -112.145 flat angles P-C4'-P energy: -90.490 tors. eta vs tors. theta energy: -144.785 Dist. restrs. and SS energy: 15.262 (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: 41 Temperature: 1.150000 Total energy: -1848.847310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.847310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.816436 (E_RNA) where: Base-Base interactions energy: -1311.066 where: short stacking energy: -547.844 Base-Backbone interact. energy: -2.237 local terms energy: -570.513615 where: bonds (distance) C4'-P energy: -109.012 bonds (distance) P-C4' energy: -115.623 flat angles C4'-P-C4' energy: -102.290 flat angles P-C4'-P energy: -87.526 tors. eta vs tors. theta energy: -156.061 Dist. restrs. and SS energy: 34.969 (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: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1717.674171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.674171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.058838 (E_RNA) where: Base-Base interactions energy: -1207.899 where: short stacking energy: -467.882 Base-Backbone interact. energy: -3.097 local terms energy: -517.062798 where: bonds (distance) C4'-P energy: -96.577 bonds (distance) P-C4' energy: -129.272 flat angles C4'-P-C4' energy: -114.567 flat angles P-C4'-P energy: -55.006 tors. eta vs tors. theta energy: -121.641 Dist. restrs. and SS energy: 10.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1554.041973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.041973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.922316 (E_RNA) where: Base-Base interactions energy: -1078.680 where: short stacking energy: -420.023 Base-Backbone interact. energy: 4.425 local terms energy: -496.666907 where: bonds (distance) C4'-P energy: -89.918 bonds (distance) P-C4' energy: -131.778 flat angles C4'-P-C4' energy: -88.752 flat angles P-C4'-P energy: -77.599 tors. eta vs tors. theta energy: -108.619 Dist. restrs. and SS energy: 16.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1378.494433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.494433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.953641 (E_RNA) where: Base-Base interactions energy: -950.126 where: short stacking energy: -396.006 Base-Backbone interact. energy: 0.694 local terms energy: -464.521996 where: bonds (distance) C4'-P energy: -88.794 bonds (distance) P-C4' energy: -100.061 flat angles C4'-P-C4' energy: -115.136 flat angles P-C4'-P energy: -58.777 tors. eta vs tors. theta energy: -101.754 Dist. restrs. and SS energy: 35.459 (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: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1321.209103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.209103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.870331 (E_RNA) where: Base-Base interactions energy: -942.339 where: short stacking energy: -359.697 Base-Backbone interact. energy: 6.511 local terms energy: -425.043016 where: bonds (distance) C4'-P energy: -95.330 bonds (distance) P-C4' energy: -104.617 flat angles C4'-P-C4' energy: -83.558 flat angles P-C4'-P energy: -54.565 tors. eta vs tors. theta energy: -86.974 Dist. restrs. and SS energy: 39.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -2110.501021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.501021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.394256 (E_RNA) where: Base-Base interactions energy: -1471.502 where: short stacking energy: -598.869 Base-Backbone interact. energy: -4.755 local terms energy: -653.137279 where: bonds (distance) C4'-P energy: -124.291 bonds (distance) P-C4' energy: -112.197 flat angles C4'-P-C4' energy: -141.009 flat angles P-C4'-P energy: -103.774 tors. eta vs tors. theta energy: -171.866 Dist. restrs. and SS energy: 18.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -2085.153130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.153130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.601867 (E_RNA) where: Base-Base interactions energy: -1458.922 where: short stacking energy: -593.372 Base-Backbone interact. energy: 3.836 local terms energy: -644.515844 where: bonds (distance) C4'-P energy: -110.650 bonds (distance) P-C4' energy: -129.149 flat angles C4'-P-C4' energy: -142.898 flat angles P-C4'-P energy: -90.218 tors. eta vs tors. theta energy: -171.601 Dist. restrs. and SS energy: 14.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -2009.103491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.103491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.585621 (E_RNA) where: Base-Base interactions energy: -1417.836 where: short stacking energy: -555.258 Base-Backbone interact. energy: -3.676 local terms energy: -601.073570 where: bonds (distance) C4'-P energy: -122.025 bonds (distance) P-C4' energy: -107.312 flat angles C4'-P-C4' energy: -133.007 flat angles P-C4'-P energy: -96.645 tors. eta vs tors. theta energy: -142.084 Dist. restrs. and SS energy: 13.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1942.242046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.242046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.831311 (E_RNA) where: Base-Base interactions energy: -1362.974 where: short stacking energy: -560.297 Base-Backbone interact. energy: -0.377 local terms energy: -594.481041 where: bonds (distance) C4'-P energy: -115.925 bonds (distance) P-C4' energy: -116.436 flat angles C4'-P-C4' energy: -129.157 flat angles P-C4'-P energy: -77.721 tors. eta vs tors. theta energy: -155.242 Dist. restrs. and SS energy: 15.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1871.488198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.488198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.079968 (E_RNA) where: Base-Base interactions energy: -1304.299 where: short stacking energy: -526.325 Base-Backbone interact. energy: -2.256 local terms energy: -591.524610 where: bonds (distance) C4'-P energy: -109.761 bonds (distance) P-C4' energy: -121.128 flat angles C4'-P-C4' energy: -136.520 flat angles P-C4'-P energy: -84.308 tors. eta vs tors. theta energy: -139.807 Dist. restrs. and SS energy: 26.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1747.834628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.834628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.473916 (E_RNA) where: Base-Base interactions energy: -1261.593 where: short stacking energy: -529.471 Base-Backbone interact. energy: 3.549 local terms energy: -527.429718 where: bonds (distance) C4'-P energy: -111.090 bonds (distance) P-C4' energy: -104.587 flat angles C4'-P-C4' energy: -123.052 flat angles P-C4'-P energy: -55.130 tors. eta vs tors. theta energy: -133.571 Dist. restrs. and SS energy: 37.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1672.193562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.193562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.827002 (E_RNA) where: Base-Base interactions energy: -1190.113 where: short stacking energy: -441.825 Base-Backbone interact. energy: -0.517 local terms energy: -492.196751 where: bonds (distance) C4'-P energy: -77.920 bonds (distance) P-C4' energy: -112.875 flat angles C4'-P-C4' energy: -116.106 flat angles P-C4'-P energy: -66.970 tors. eta vs tors. theta energy: -118.325 Dist. restrs. and SS energy: 10.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1557.086112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.086112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.532230 (E_RNA) where: Base-Base interactions energy: -1100.912 where: short stacking energy: -449.763 Base-Backbone interact. energy: -3.798 local terms energy: -477.823183 where: bonds (distance) C4'-P energy: -104.463 bonds (distance) P-C4' energy: -97.246 flat angles C4'-P-C4' energy: -105.062 flat angles P-C4'-P energy: -61.285 tors. eta vs tors. theta energy: -109.767 Dist. restrs. and SS energy: 25.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1315.276249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.276249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.996577 (E_RNA) where: Base-Base interactions energy: -951.307 where: short stacking energy: -375.433 Base-Backbone interact. energy: 3.563 local terms energy: -403.252372 where: bonds (distance) C4'-P energy: -77.125 bonds (distance) P-C4' energy: -97.417 flat angles C4'-P-C4' energy: -87.082 flat angles P-C4'-P energy: -55.445 tors. eta vs tors. theta energy: -86.183 Dist. restrs. and SS energy: 35.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1279.036231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.036231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.136808 (E_RNA) where: Base-Base interactions energy: -895.809 where: short stacking energy: -351.178 Base-Backbone interact. energy: -1.428 local terms energy: -420.900087 where: bonds (distance) C4'-P energy: -100.227 bonds (distance) P-C4' energy: -72.179 flat angles C4'-P-C4' energy: -109.337 flat angles P-C4'-P energy: -68.926 tors. eta vs tors. theta energy: -70.230 Dist. restrs. and SS energy: 39.101 (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: 43 Temperature: 0.900000 Total energy: -2136.306067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.306067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.315180 (E_RNA) where: Base-Base interactions energy: -1525.546 where: short stacking energy: -599.104 Base-Backbone interact. energy: -4.562 local terms energy: -622.206801 where: bonds (distance) C4'-P energy: -117.398 bonds (distance) P-C4' energy: -117.722 flat angles C4'-P-C4' energy: -135.092 flat angles P-C4'-P energy: -88.801 tors. eta vs tors. theta energy: -163.194 Dist. restrs. and SS energy: 16.009 (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: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -2104.993979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.993979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.572264 (E_RNA) where: Base-Base interactions energy: -1455.196 where: short stacking energy: -600.457 Base-Backbone interact. energy: -3.197 local terms energy: -662.179296 where: bonds (distance) C4'-P energy: -128.638 bonds (distance) P-C4' energy: -140.696 flat angles C4'-P-C4' energy: -130.908 flat angles P-C4'-P energy: -90.514 tors. eta vs tors. theta energy: -171.424 Dist. restrs. and SS energy: 15.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1993.853692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.853692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.235545 (E_RNA) where: Base-Base interactions energy: -1404.228 where: short stacking energy: -563.236 Base-Backbone interact. energy: -3.140 local terms energy: -604.867800 where: bonds (distance) C4'-P energy: -120.608 bonds (distance) P-C4' energy: -107.621 flat angles C4'-P-C4' energy: -135.881 flat angles P-C4'-P energy: -91.653 tors. eta vs tors. theta energy: -149.105 Dist. restrs. and SS energy: 18.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1961.900845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.900845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.232246 (E_RNA) where: Base-Base interactions energy: -1371.661 where: short stacking energy: -568.505 Base-Backbone interact. energy: -1.487 local terms energy: -603.084268 where: bonds (distance) C4'-P energy: -117.783 bonds (distance) P-C4' energy: -111.878 flat angles C4'-P-C4' energy: -131.433 flat angles P-C4'-P energy: -73.396 tors. eta vs tors. theta energy: -168.594 Dist. restrs. and SS energy: 14.331 (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: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1870.433897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.433897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.342067 (E_RNA) where: Base-Base interactions energy: -1326.220 where: short stacking energy: -530.781 Base-Backbone interact. energy: 4.887 local terms energy: -568.009704 where: bonds (distance) C4'-P energy: -108.245 bonds (distance) P-C4' energy: -101.652 flat angles C4'-P-C4' energy: -131.022 flat angles P-C4'-P energy: -80.233 tors. eta vs tors. theta energy: -146.858 Dist. restrs. and SS energy: 18.908 (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: 43 Temperature: 1.150000 Total energy: -1787.733614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.733614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.791277 (E_RNA) where: Base-Base interactions energy: -1261.803 where: short stacking energy: -516.928 Base-Backbone interact. energy: -1.884 local terms energy: -545.103732 where: bonds (distance) C4'-P energy: -116.964 bonds (distance) P-C4' energy: -108.679 flat angles C4'-P-C4' energy: -102.085 flat angles P-C4'-P energy: -65.615 tors. eta vs tors. theta energy: -151.761 Dist. restrs. and SS energy: 21.058 (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: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1710.660991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.660991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.958965 (E_RNA) where: Base-Base interactions energy: -1190.812 where: short stacking energy: -473.228 Base-Backbone interact. energy: -2.562 local terms energy: -544.584730 where: bonds (distance) C4'-P energy: -101.192 bonds (distance) P-C4' energy: -109.001 flat angles C4'-P-C4' energy: -131.689 flat angles P-C4'-P energy: -77.344 tors. eta vs tors. theta energy: -125.358 Dist. restrs. and SS energy: 27.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1576.209921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.209921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.922808 (E_RNA) where: Base-Base interactions energy: -1105.165 where: short stacking energy: -421.516 Base-Backbone interact. energy: -2.162 local terms energy: -494.595917 where: bonds (distance) C4'-P energy: -101.129 bonds (distance) P-C4' energy: -99.239 flat angles C4'-P-C4' energy: -117.311 flat angles P-C4'-P energy: -81.741 tors. eta vs tors. theta energy: -95.177 Dist. restrs. and SS energy: 25.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1366.043047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.043047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.448785 (E_RNA) where: Base-Base interactions energy: -963.060 where: short stacking energy: -375.951 Base-Backbone interact. energy: 0.298 local terms energy: -445.687138 where: bonds (distance) C4'-P energy: -104.550 bonds (distance) P-C4' energy: -101.825 flat angles C4'-P-C4' energy: -96.762 flat angles P-C4'-P energy: -54.353 tors. eta vs tors. theta energy: -88.198 Dist. restrs. and SS energy: 42.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1321.803757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.803757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.293033 (E_RNA) where: Base-Base interactions energy: -947.770 where: short stacking energy: -385.552 Base-Backbone interact. energy: 1.218 local terms energy: -401.740542 where: bonds (distance) C4'-P energy: -94.970 bonds (distance) P-C4' energy: -79.814 flat angles C4'-P-C4' energy: -93.084 flat angles P-C4'-P energy: -48.813 tors. eta vs tors. theta energy: -85.059 Dist. restrs. and SS energy: 26.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -2152.518713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.518713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.471789 (E_RNA) where: Base-Base interactions energy: -1521.262 where: short stacking energy: -615.763 Base-Backbone interact. energy: -2.748 local terms energy: -645.462169 where: bonds (distance) C4'-P energy: -117.075 bonds (distance) P-C4' energy: -130.766 flat angles C4'-P-C4' energy: -133.895 flat angles P-C4'-P energy: -95.341 tors. eta vs tors. theta energy: -168.385 Dist. restrs. and SS energy: 16.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -2064.327220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.327220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.269669 (E_RNA) where: Base-Base interactions energy: -1413.305 where: short stacking energy: -581.367 Base-Backbone interact. energy: -4.948 local terms energy: -665.016325 where: bonds (distance) C4'-P energy: -134.599 bonds (distance) P-C4' energy: -127.645 flat angles C4'-P-C4' energy: -136.215 flat angles P-C4'-P energy: -100.371 tors. eta vs tors. theta energy: -166.187 Dist. restrs. and SS energy: 18.942 (S_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: 44 Temperature: 1.000000 Total energy: -1999.921796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.921796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.203162 (E_RNA) where: Base-Base interactions energy: -1403.034 where: short stacking energy: -575.447 Base-Backbone interact. energy: -0.714 local terms energy: -614.455694 where: bonds (distance) C4'-P energy: -109.201 bonds (distance) P-C4' energy: -131.962 flat angles C4'-P-C4' energy: -123.252 flat angles P-C4'-P energy: -94.218 tors. eta vs tors. theta energy: -155.823 Dist. restrs. and SS energy: 18.281 (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: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1900.827039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.827039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.501797 (E_RNA) where: Base-Base interactions energy: -1321.020 where: short stacking energy: -523.344 Base-Backbone interact. energy: -3.070 local terms energy: -594.412115 where: bonds (distance) C4'-P energy: -118.729 bonds (distance) P-C4' energy: -116.835 flat angles C4'-P-C4' energy: -128.666 flat angles P-C4'-P energy: -80.803 tors. eta vs tors. theta energy: -149.379 Dist. restrs. and SS energy: 17.675 (S_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: 44 Temperature: 1.100000 Total energy: -1850.109834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.109834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.761774 (E_RNA) where: Base-Base interactions energy: -1294.260 where: short stacking energy: -517.475 Base-Backbone interact. energy: 1.334 local terms energy: -576.835526 where: bonds (distance) C4'-P energy: -109.708 bonds (distance) P-C4' energy: -128.709 flat angles C4'-P-C4' energy: -121.911 flat angles P-C4'-P energy: -76.743 tors. eta vs tors. theta energy: -139.765 Dist. restrs. and SS energy: 19.652 (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: 44 Temperature: 1.150000 Total energy: -1778.603419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.603419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.463138 (E_RNA) where: Base-Base interactions energy: -1257.149 where: short stacking energy: -521.394 Base-Backbone interact. energy: -1.968 local terms energy: -540.345701 where: bonds (distance) C4'-P energy: -101.337 bonds (distance) P-C4' energy: -103.067 flat angles C4'-P-C4' energy: -125.247 flat angles P-C4'-P energy: -62.543 tors. eta vs tors. theta energy: -148.153 Dist. restrs. and SS energy: 20.860 (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: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1762.454466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.454466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.655912 (E_RNA) where: Base-Base interactions energy: -1250.935 where: short stacking energy: -480.345 Base-Backbone interact. energy: -1.894 local terms energy: -520.826264 where: bonds (distance) C4'-P energy: -91.012 bonds (distance) P-C4' energy: -100.692 flat angles C4'-P-C4' energy: -122.872 flat angles P-C4'-P energy: -76.463 tors. eta vs tors. theta energy: -129.787 Dist. restrs. and SS energy: 11.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1490.571423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.571423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.418459 (E_RNA) where: Base-Base interactions energy: -1049.643 where: short stacking energy: -394.862 Base-Backbone interact. energy: 6.401 local terms energy: -481.177075 where: bonds (distance) C4'-P energy: -108.651 bonds (distance) P-C4' energy: -121.018 flat angles C4'-P-C4' energy: -116.976 flat angles P-C4'-P energy: -47.711 tors. eta vs tors. theta energy: -86.822 Dist. restrs. and SS energy: 33.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1359.911782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.911782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.266496 (E_RNA) where: Base-Base interactions energy: -980.351 where: short stacking energy: -406.144 Base-Backbone interact. energy: -2.195 local terms energy: -415.720903 where: bonds (distance) C4'-P energy: -81.258 bonds (distance) P-C4' energy: -87.541 flat angles C4'-P-C4' energy: -100.776 flat angles P-C4'-P energy: -51.473 tors. eta vs tors. theta energy: -94.673 Dist. restrs. and SS energy: 38.355 (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: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1299.677498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.677498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.360046 (E_RNA) where: Base-Base interactions energy: -912.934 where: short stacking energy: -370.369 Base-Backbone interact. energy: 4.254 local terms energy: -436.679714 where: bonds (distance) C4'-P energy: -90.709 bonds (distance) P-C4' energy: -87.809 flat angles C4'-P-C4' energy: -100.355 flat angles P-C4'-P energy: -67.192 tors. eta vs tors. theta energy: -90.615 Dist. restrs. and SS energy: 45.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -2134.842802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.842802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.389816 (E_RNA) where: Base-Base interactions energy: -1498.565 where: short stacking energy: -606.945 Base-Backbone interact. energy: -1.859 local terms energy: -658.966239 where: bonds (distance) C4'-P energy: -120.636 bonds (distance) P-C4' energy: -138.350 flat angles C4'-P-C4' energy: -137.526 flat angles P-C4'-P energy: -90.465 tors. eta vs tors. theta energy: -171.989 Dist. restrs. and SS energy: 24.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -2055.227653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.227653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.431664 (E_RNA) where: Base-Base interactions energy: -1441.787 where: short stacking energy: -595.369 Base-Backbone interact. energy: -2.776 local terms energy: -624.868998 where: bonds (distance) C4'-P energy: -126.394 bonds (distance) P-C4' energy: -117.216 flat angles C4'-P-C4' energy: -134.293 flat angles P-C4'-P energy: -90.003 tors. eta vs tors. theta energy: -156.964 Dist. restrs. and SS energy: 14.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -2011.627159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.627159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.474902 (E_RNA) where: Base-Base interactions energy: -1433.528 where: short stacking energy: -563.345 Base-Backbone interact. energy: -0.877 local terms energy: -590.070180 where: bonds (distance) C4'-P energy: -131.262 bonds (distance) P-C4' energy: -101.011 flat angles C4'-P-C4' energy: -140.484 flat angles P-C4'-P energy: -71.193 tors. eta vs tors. theta energy: -146.120 Dist. restrs. and SS energy: 12.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1964.365771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.365771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.059577 (E_RNA) where: Base-Base interactions energy: -1364.932 where: short stacking energy: -587.684 Base-Backbone interact. energy: -0.896 local terms energy: -616.231911 where: bonds (distance) C4'-P energy: -110.752 bonds (distance) P-C4' energy: -121.886 flat angles C4'-P-C4' energy: -143.353 flat angles P-C4'-P energy: -76.006 tors. eta vs tors. theta energy: -164.236 Dist. restrs. and SS energy: 17.694 (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: 45 Temperature: 1.100000 Total energy: -1877.405917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.405917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.412897 (E_RNA) where: Base-Base interactions energy: -1302.876 where: short stacking energy: -550.167 Base-Backbone interact. energy: 0.011 local terms energy: -587.548064 where: bonds (distance) C4'-P energy: -109.478 bonds (distance) P-C4' energy: -104.792 flat angles C4'-P-C4' energy: -125.538 flat angles P-C4'-P energy: -93.553 tors. eta vs tors. theta energy: -154.187 Dist. restrs. and SS energy: 13.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1830.280241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.280241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.012290 (E_RNA) where: Base-Base interactions energy: -1272.941 where: short stacking energy: -511.563 Base-Backbone interact. energy: -2.124 local terms energy: -568.947460 where: bonds (distance) C4'-P energy: -105.770 bonds (distance) P-C4' energy: -118.351 flat angles C4'-P-C4' energy: -121.364 flat angles P-C4'-P energy: -76.045 tors. eta vs tors. theta energy: -147.417 Dist. restrs. and SS energy: 13.732 (S_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: 45 Temperature: 1.200000 Total energy: -1712.982535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.982535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.302767 (E_RNA) where: Base-Base interactions energy: -1220.255 where: short stacking energy: -506.010 Base-Backbone interact. energy: -2.220 local terms energy: -529.827428 where: bonds (distance) C4'-P energy: -117.185 bonds (distance) P-C4' energy: -78.105 flat angles C4'-P-C4' energy: -126.266 flat angles P-C4'-P energy: -69.094 tors. eta vs tors. theta energy: -139.177 Dist. restrs. and SS energy: 39.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1560.631120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.631120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.696224 (E_RNA) where: Base-Base interactions energy: -1111.487 where: short stacking energy: -432.971 Base-Backbone interact. energy: -3.737 local terms energy: -481.472193 where: bonds (distance) C4'-P energy: -95.537 bonds (distance) P-C4' energy: -91.130 flat angles C4'-P-C4' energy: -117.827 flat angles P-C4'-P energy: -62.110 tors. eta vs tors. theta energy: -114.869 Dist. restrs. and SS energy: 36.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1449.662338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.662338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.573957 (E_RNA) where: Base-Base interactions energy: -993.263 where: short stacking energy: -426.157 Base-Backbone interact. energy: -0.461 local terms energy: -490.849999 where: bonds (distance) C4'-P energy: -93.626 bonds (distance) P-C4' energy: -104.422 flat angles C4'-P-C4' energy: -118.470 flat angles P-C4'-P energy: -68.609 tors. eta vs tors. theta energy: -105.724 Dist. restrs. and SS energy: 34.912 (S_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: 45 Temperature: 1.350000 Total energy: -1272.972243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.972243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.056937 (E_RNA) where: Base-Base interactions energy: -889.682 where: short stacking energy: -338.736 Base-Backbone interact. energy: -0.037 local terms energy: -426.337414 where: bonds (distance) C4'-P energy: -101.714 bonds (distance) P-C4' energy: -100.881 flat angles C4'-P-C4' energy: -95.137 flat angles P-C4'-P energy: -53.955 tors. eta vs tors. theta energy: -74.651 Dist. restrs. and SS energy: 43.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -2151.490956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.490956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.297480 (E_RNA) where: Base-Base interactions energy: -1516.929 where: short stacking energy: -605.916 Base-Backbone interact. energy: -1.307 local terms energy: -653.061688 where: bonds (distance) C4'-P energy: -138.213 bonds (distance) P-C4' energy: -126.049 flat angles C4'-P-C4' energy: -137.632 flat angles P-C4'-P energy: -89.687 tors. eta vs tors. theta energy: -161.480 Dist. restrs. and SS energy: 19.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -2057.704698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.704698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.420808 (E_RNA) where: Base-Base interactions energy: -1441.530 where: short stacking energy: -600.195 Base-Backbone interact. energy: -0.509 local terms energy: -633.382099 where: bonds (distance) C4'-P energy: -110.249 bonds (distance) P-C4' energy: -116.538 flat angles C4'-P-C4' energy: -143.844 flat angles P-C4'-P energy: -92.030 tors. eta vs tors. theta energy: -170.721 Dist. restrs. and SS energy: 17.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -2056.467345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.467345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.257842 (E_RNA) where: Base-Base interactions energy: -1413.828 where: short stacking energy: -569.222 Base-Backbone interact. energy: 0.038 local terms energy: -657.468467 where: bonds (distance) C4'-P energy: -134.906 bonds (distance) P-C4' energy: -122.073 flat angles C4'-P-C4' energy: -136.960 flat angles P-C4'-P energy: -94.253 tors. eta vs tors. theta energy: -169.277 Dist. restrs. and SS energy: 14.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1975.149855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.149855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.819796 (E_RNA) where: Base-Base interactions energy: -1369.563 where: short stacking energy: -556.409 Base-Backbone interact. energy: -3.367 local terms energy: -617.890353 where: bonds (distance) C4'-P energy: -113.393 bonds (distance) P-C4' energy: -116.785 flat angles C4'-P-C4' energy: -136.235 flat angles P-C4'-P energy: -90.742 tors. eta vs tors. theta energy: -160.737 Dist. restrs. and SS energy: 15.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1908.449557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.449557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.744425 (E_RNA) where: Base-Base interactions energy: -1330.462 where: short stacking energy: -557.220 Base-Backbone interact. energy: -1.030 local terms energy: -589.252717 where: bonds (distance) C4'-P energy: -115.890 bonds (distance) P-C4' energy: -113.320 flat angles C4'-P-C4' energy: -122.770 flat angles P-C4'-P energy: -82.234 tors. eta vs tors. theta energy: -155.039 Dist. restrs. and SS energy: 12.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1822.068878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.068878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.864404 (E_RNA) where: Base-Base interactions energy: -1305.622 where: short stacking energy: -510.449 Base-Backbone interact. energy: -2.972 local terms energy: -525.270125 where: bonds (distance) C4'-P energy: -98.394 bonds (distance) P-C4' energy: -100.123 flat angles C4'-P-C4' energy: -113.307 flat angles P-C4'-P energy: -70.675 tors. eta vs tors. theta energy: -142.771 Dist. restrs. and SS energy: 11.796 (S_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: 46 Temperature: 1.200000 Total energy: -1669.077455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.077455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.128701 (E_RNA) where: Base-Base interactions energy: -1176.478 where: short stacking energy: -481.913 Base-Backbone interact. energy: 6.765 local terms energy: -527.415091 where: bonds (distance) C4'-P energy: -87.318 bonds (distance) P-C4' energy: -114.563 flat angles C4'-P-C4' energy: -121.540 flat angles P-C4'-P energy: -88.230 tors. eta vs tors. theta energy: -115.763 Dist. restrs. and SS energy: 28.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1537.344595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.344595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.419740 (E_RNA) where: Base-Base interactions energy: -1048.029 where: short stacking energy: -412.933 Base-Backbone interact. energy: -2.399 local terms energy: -515.991080 where: bonds (distance) C4'-P energy: -110.769 bonds (distance) P-C4' energy: -110.275 flat angles C4'-P-C4' energy: -123.179 flat angles P-C4'-P energy: -71.298 tors. eta vs tors. theta energy: -100.470 Dist. restrs. and SS energy: 29.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1425.574982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.574982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.556153 (E_RNA) where: Base-Base interactions energy: -1010.956 where: short stacking energy: -404.074 Base-Backbone interact. energy: 10.221 local terms energy: -446.821562 where: bonds (distance) C4'-P energy: -88.990 bonds (distance) P-C4' energy: -112.966 flat angles C4'-P-C4' energy: -99.655 flat angles P-C4'-P energy: -49.694 tors. eta vs tors. theta energy: -95.517 Dist. restrs. and SS energy: 21.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1248.897333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.897333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.373962 (E_RNA) where: Base-Base interactions energy: -887.845 where: short stacking energy: -366.549 Base-Backbone interact. energy: 0.511 local terms energy: -396.040105 where: bonds (distance) C4'-P energy: -92.810 bonds (distance) P-C4' energy: -110.289 flat angles C4'-P-C4' energy: -68.497 flat angles P-C4'-P energy: -42.143 tors. eta vs tors. theta energy: -82.300 Dist. restrs. and SS energy: 34.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -2141.569202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.569202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.317084 (E_RNA) where: Base-Base interactions energy: -1517.303 where: short stacking energy: -610.042 Base-Backbone interact. energy: -6.606 local terms energy: -638.407862 where: bonds (distance) C4'-P energy: -128.169 bonds (distance) P-C4' energy: -110.867 flat angles C4'-P-C4' energy: -146.219 flat angles P-C4'-P energy: -94.307 tors. eta vs tors. theta energy: -158.846 Dist. restrs. and SS energy: 20.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -2092.506933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.506933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.272723 (E_RNA) where: Base-Base interactions energy: -1467.585 where: short stacking energy: -588.476 Base-Backbone interact. energy: -3.272 local terms energy: -635.416553 where: bonds (distance) C4'-P energy: -110.607 bonds (distance) P-C4' energy: -129.324 flat angles C4'-P-C4' energy: -144.160 flat angles P-C4'-P energy: -87.730 tors. eta vs tors. theta energy: -163.595 Dist. restrs. and SS energy: 13.766 (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: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -2020.940530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.940530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.918294 (E_RNA) where: Base-Base interactions energy: -1412.869 where: short stacking energy: -566.902 Base-Backbone interact. energy: -2.262 local terms energy: -625.787146 where: bonds (distance) C4'-P energy: -121.067 bonds (distance) P-C4' energy: -112.371 flat angles C4'-P-C4' energy: -136.435 flat angles P-C4'-P energy: -97.548 tors. eta vs tors. theta energy: -158.367 Dist. restrs. and SS energy: 19.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1949.369597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.369597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.302910 (E_RNA) where: Base-Base interactions energy: -1373.402 where: short stacking energy: -559.569 Base-Backbone interact. energy: -2.584 local terms energy: -590.317235 where: bonds (distance) C4'-P energy: -101.836 bonds (distance) P-C4' energy: -110.085 flat angles C4'-P-C4' energy: -130.858 flat angles P-C4'-P energy: -88.798 tors. eta vs tors. theta energy: -158.740 Dist. restrs. and SS energy: 16.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1904.641306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.641306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.590041 (E_RNA) where: Base-Base interactions energy: -1350.011 where: short stacking energy: -534.076 Base-Backbone interact. energy: -1.786 local terms energy: -562.793385 where: bonds (distance) C4'-P energy: -109.421 bonds (distance) P-C4' energy: -102.872 flat angles C4'-P-C4' energy: -113.736 flat angles P-C4'-P energy: -80.234 tors. eta vs tors. theta energy: -156.531 Dist. restrs. and SS energy: 9.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1809.392112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.392112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.378199 (E_RNA) where: Base-Base interactions energy: -1307.416 where: short stacking energy: -515.261 Base-Backbone interact. energy: -0.080 local terms energy: -521.882317 where: bonds (distance) C4'-P energy: -102.317 bonds (distance) P-C4' energy: -105.836 flat angles C4'-P-C4' energy: -117.591 flat angles P-C4'-P energy: -68.480 tors. eta vs tors. theta energy: -127.658 Dist. restrs. and SS energy: 19.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1690.066638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.066638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.274862 (E_RNA) where: Base-Base interactions energy: -1212.664 where: short stacking energy: -469.080 Base-Backbone interact. energy: 0.342 local terms energy: -507.953295 where: bonds (distance) C4'-P energy: -84.486 bonds (distance) P-C4' energy: -104.705 flat angles C4'-P-C4' energy: -124.576 flat angles P-C4'-P energy: -73.527 tors. eta vs tors. theta energy: -120.660 Dist. restrs. and SS energy: 30.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1562.588949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.588949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.739895 (E_RNA) where: Base-Base interactions energy: -1114.503 where: short stacking energy: -443.680 Base-Backbone interact. energy: -4.297 local terms energy: -471.940573 where: bonds (distance) C4'-P energy: -75.907 bonds (distance) P-C4' energy: -101.636 flat angles C4'-P-C4' energy: -126.416 flat angles P-C4'-P energy: -55.376 tors. eta vs tors. theta energy: -112.604 Dist. restrs. and SS energy: 28.151 (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: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1430.432682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.432682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.082315 (E_RNA) where: Base-Base interactions energy: -991.070 where: short stacking energy: -407.860 Base-Backbone interact. energy: -1.150 local terms energy: -467.861910 where: bonds (distance) C4'-P energy: -99.038 bonds (distance) P-C4' energy: -102.990 flat angles C4'-P-C4' energy: -107.534 flat angles P-C4'-P energy: -62.760 tors. eta vs tors. theta energy: -95.540 Dist. restrs. and SS energy: 29.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1228.242685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.242685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.920500 (E_RNA) where: Base-Base interactions energy: -865.002 where: short stacking energy: -352.434 Base-Backbone interact. energy: 2.446 local terms energy: -401.364465 where: bonds (distance) C4'-P energy: -87.059 bonds (distance) P-C4' energy: -93.534 flat angles C4'-P-C4' energy: -87.129 flat angles P-C4'-P energy: -62.271 tors. eta vs tors. theta energy: -71.372 Dist. restrs. and SS energy: 35.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -2159.786565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.786565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.816359 (E_RNA) where: Base-Base interactions energy: -1535.729 where: short stacking energy: -618.205 Base-Backbone interact. energy: -1.545 local terms energy: -645.541875 where: bonds (distance) C4'-P energy: -114.335 bonds (distance) P-C4' energy: -132.649 flat angles C4'-P-C4' energy: -143.417 flat angles P-C4'-P energy: -89.007 tors. eta vs tors. theta energy: -166.133 Dist. restrs. and SS energy: 23.030 (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: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -2127.261598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.261598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.520115 (E_RNA) where: Base-Base interactions energy: -1485.879 where: short stacking energy: -603.524 Base-Backbone interact. energy: -1.092 local terms energy: -658.548807 where: bonds (distance) C4'-P energy: -124.090 bonds (distance) P-C4' energy: -133.509 flat angles C4'-P-C4' energy: -143.406 flat angles P-C4'-P energy: -97.564 tors. eta vs tors. theta energy: -159.980 Dist. restrs. and SS energy: 18.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -2040.604940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.604940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.212021 (E_RNA) where: Base-Base interactions energy: -1432.471 where: short stacking energy: -585.336 Base-Backbone interact. energy: -2.117 local terms energy: -623.623304 where: bonds (distance) C4'-P energy: -130.931 bonds (distance) P-C4' energy: -104.192 flat angles C4'-P-C4' energy: -135.721 flat angles P-C4'-P energy: -90.851 tors. eta vs tors. theta energy: -161.927 Dist. restrs. and SS energy: 17.607 (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: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1948.890226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.890226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.986369 (E_RNA) where: Base-Base interactions energy: -1355.246 where: short stacking energy: -561.775 Base-Backbone interact. energy: -2.268 local terms energy: -609.471569 where: bonds (distance) C4'-P energy: -108.394 bonds (distance) P-C4' energy: -120.329 flat angles C4'-P-C4' energy: -141.075 flat angles P-C4'-P energy: -74.181 tors. eta vs tors. theta energy: -165.493 Dist. restrs. and SS energy: 18.096 (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: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1850.895562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.895562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.957010 (E_RNA) where: Base-Base interactions energy: -1305.602 where: short stacking energy: -536.948 Base-Backbone interact. energy: 7.075 local terms energy: -565.430352 where: bonds (distance) C4'-P energy: -111.402 bonds (distance) P-C4' energy: -113.912 flat angles C4'-P-C4' energy: -121.859 flat angles P-C4'-P energy: -84.200 tors. eta vs tors. theta energy: -134.058 Dist. restrs. and SS energy: 13.061 (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: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1840.420855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.420855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.629915 (E_RNA) where: Base-Base interactions energy: -1302.434 where: short stacking energy: -522.046 Base-Backbone interact. energy: -0.310 local terms energy: -551.885990 where: bonds (distance) C4'-P energy: -103.460 bonds (distance) P-C4' energy: -104.889 flat angles C4'-P-C4' energy: -129.232 flat angles P-C4'-P energy: -73.453 tors. eta vs tors. theta energy: -140.852 Dist. restrs. and SS energy: 14.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1671.497166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.497166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.741407 (E_RNA) where: Base-Base interactions energy: -1148.958 where: short stacking energy: -468.034 Base-Backbone interact. energy: -0.605 local terms energy: -546.178196 where: bonds (distance) C4'-P energy: -109.420 bonds (distance) P-C4' energy: -117.028 flat angles C4'-P-C4' energy: -111.384 flat angles P-C4'-P energy: -73.868 tors. eta vs tors. theta energy: -134.478 Dist. restrs. and SS energy: 24.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1500.662545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.662545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.262063 (E_RNA) where: Base-Base interactions energy: -1054.584 where: short stacking energy: -399.781 Base-Backbone interact. energy: -1.684 local terms energy: -467.993934 where: bonds (distance) C4'-P energy: -92.674 bonds (distance) P-C4' energy: -99.781 flat angles C4'-P-C4' energy: -106.653 flat angles P-C4'-P energy: -69.207 tors. eta vs tors. theta energy: -99.679 Dist. restrs. and SS energy: 23.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1487.515547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.515547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.614652 (E_RNA) where: Base-Base interactions energy: -1047.172 where: short stacking energy: -407.110 Base-Backbone interact. energy: -1.848 local terms energy: -463.594931 where: bonds (distance) C4'-P energy: -83.406 bonds (distance) P-C4' energy: -113.316 flat angles C4'-P-C4' energy: -117.262 flat angles P-C4'-P energy: -59.967 tors. eta vs tors. theta energy: -89.644 Dist. restrs. and SS energy: 25.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1246.704496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.704496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.848472 (E_RNA) where: Base-Base interactions energy: -834.634 where: short stacking energy: -345.913 Base-Backbone interact. energy: -2.328 local terms energy: -442.886679 where: bonds (distance) C4'-P energy: -112.814 bonds (distance) P-C4' energy: -93.455 flat angles C4'-P-C4' energy: -106.365 flat angles P-C4'-P energy: -56.247 tors. eta vs tors. theta energy: -74.005 Dist. restrs. and SS energy: 33.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -2150.331233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.331233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.000031 (E_RNA) where: Base-Base interactions energy: -1538.759 where: short stacking energy: -632.122 Base-Backbone interact. energy: -1.108 local terms energy: -637.133594 where: bonds (distance) C4'-P energy: -124.396 bonds (distance) P-C4' energy: -115.768 flat angles C4'-P-C4' energy: -139.348 flat angles P-C4'-P energy: -90.225 tors. eta vs tors. theta energy: -167.397 Dist. restrs. and SS energy: 26.669 (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: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -2148.065926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.065926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.797322 (E_RNA) where: Base-Base interactions energy: -1511.006 where: short stacking energy: -618.541 Base-Backbone interact. energy: -3.629 local terms energy: -645.162269 where: bonds (distance) C4'-P energy: -102.350 bonds (distance) P-C4' energy: -131.413 flat angles C4'-P-C4' energy: -148.671 flat angles P-C4'-P energy: -91.665 tors. eta vs tors. theta energy: -171.063 Dist. restrs. and SS energy: 11.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -2055.434735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.434735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.317759 (E_RNA) where: Base-Base interactions energy: -1425.421 where: short stacking energy: -609.850 Base-Backbone interact. energy: -3.638 local terms energy: -644.259488 where: bonds (distance) C4'-P energy: -116.621 bonds (distance) P-C4' energy: -128.404 flat angles C4'-P-C4' energy: -134.959 flat angles P-C4'-P energy: -103.721 tors. eta vs tors. theta energy: -160.555 Dist. restrs. and SS energy: 17.883 (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: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1959.865354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.865354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.655330 (E_RNA) where: Base-Base interactions energy: -1360.477 where: short stacking energy: -566.486 Base-Backbone interact. energy: -0.312 local terms energy: -614.866741 where: bonds (distance) C4'-P energy: -110.602 bonds (distance) P-C4' energy: -119.160 flat angles C4'-P-C4' energy: -133.645 flat angles P-C4'-P energy: -86.487 tors. eta vs tors. theta energy: -164.973 Dist. restrs. and SS energy: 15.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1861.002272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.002272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.077160 (E_RNA) where: Base-Base interactions energy: -1306.433 where: short stacking energy: -516.864 Base-Backbone interact. energy: 0.025 local terms energy: -562.669416 where: bonds (distance) C4'-P energy: -113.632 bonds (distance) P-C4' energy: -123.197 flat angles C4'-P-C4' energy: -110.919 flat angles P-C4'-P energy: -77.599 tors. eta vs tors. theta energy: -137.322 Dist. restrs. and SS energy: 8.075 (S_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: 49 Temperature: 1.150000 Total energy: -1834.267448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.267448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.463782 (E_RNA) where: Base-Base interactions energy: -1282.835 where: short stacking energy: -518.899 Base-Backbone interact. energy: 1.119 local terms energy: -573.747246 where: bonds (distance) C4'-P energy: -113.252 bonds (distance) P-C4' energy: -116.208 flat angles C4'-P-C4' energy: -122.826 flat angles P-C4'-P energy: -83.355 tors. eta vs tors. theta energy: -138.106 Dist. restrs. and SS energy: 21.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1641.851647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.851647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.995033 (E_RNA) where: Base-Base interactions energy: -1156.229 where: short stacking energy: -430.606 Base-Backbone interact. energy: -2.596 local terms energy: -512.170310 where: bonds (distance) C4'-P energy: -115.460 bonds (distance) P-C4' energy: -95.783 flat angles C4'-P-C4' energy: -105.457 flat angles P-C4'-P energy: -73.235 tors. eta vs tors. theta energy: -122.235 Dist. restrs. and SS energy: 29.143 (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: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1525.671822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.671822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.224877 (E_RNA) where: Base-Base interactions energy: -1070.696 where: short stacking energy: -425.463 Base-Backbone interact. energy: -1.159 local terms energy: -481.370245 where: bonds (distance) C4'-P energy: -103.079 bonds (distance) P-C4' energy: -88.143 flat angles C4'-P-C4' energy: -118.991 flat angles P-C4'-P energy: -72.488 tors. eta vs tors. theta energy: -98.669 Dist. restrs. and SS energy: 27.553 (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: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1467.307795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.307795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.344955 (E_RNA) where: Base-Base interactions energy: -1056.181 where: short stacking energy: -429.225 Base-Backbone interact. energy: -2.963 local terms energy: -439.201049 where: bonds (distance) C4'-P energy: -90.807 bonds (distance) P-C4' energy: -111.618 flat angles C4'-P-C4' energy: -102.661 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -95.870 Dist. restrs. and SS energy: 31.037 (S_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: 49 Temperature: 1.350000 Total energy: -1287.598614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.598614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.149448 (E_RNA) where: Base-Base interactions energy: -891.796 where: short stacking energy: -356.612 Base-Backbone interact. energy: 1.445 local terms energy: -422.798499 where: bonds (distance) C4'-P energy: -91.279 bonds (distance) P-C4' energy: -105.763 flat angles C4'-P-C4' energy: -99.823 flat angles P-C4'-P energy: -60.005 tors. eta vs tors. theta energy: -65.928 Dist. restrs. and SS energy: 25.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -2162.641873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.641873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.841391 (E_RNA) where: Base-Base interactions energy: -1520.107 where: short stacking energy: -620.612 Base-Backbone interact. energy: -3.299 local terms energy: -659.435137 where: bonds (distance) C4'-P energy: -131.676 bonds (distance) P-C4' energy: -113.361 flat angles C4'-P-C4' energy: -144.526 flat angles P-C4'-P energy: -99.370 tors. eta vs tors. theta energy: -170.502 Dist. restrs. and SS energy: 20.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -2124.403522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.403522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.816516 (E_RNA) where: Base-Base interactions energy: -1493.444 where: short stacking energy: -601.729 Base-Backbone interact. energy: -3.378 local terms energy: -638.994317 where: bonds (distance) C4'-P energy: -123.652 bonds (distance) P-C4' energy: -121.117 flat angles C4'-P-C4' energy: -129.383 flat angles P-C4'-P energy: -92.653 tors. eta vs tors. theta energy: -172.190 Dist. restrs. and SS energy: 11.413 (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: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -2038.056820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.056820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.819355 (E_RNA) where: Base-Base interactions energy: -1422.687 where: short stacking energy: -580.365 Base-Backbone interact. energy: -3.887 local terms energy: -628.245169 where: bonds (distance) C4'-P energy: -115.864 bonds (distance) P-C4' energy: -125.277 flat angles C4'-P-C4' energy: -136.322 flat angles P-C4'-P energy: -90.399 tors. eta vs tors. theta energy: -160.382 Dist. restrs. and SS energy: 16.763 (S_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: 50 Temperature: 1.050000 Total energy: -1934.822347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.822347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.757076 (E_RNA) where: Base-Base interactions energy: -1362.150 where: short stacking energy: -555.364 Base-Backbone interact. energy: 0.758 local terms energy: -589.365474 where: bonds (distance) C4'-P energy: -110.230 bonds (distance) P-C4' energy: -105.347 flat angles C4'-P-C4' energy: -126.882 flat angles P-C4'-P energy: -94.344 tors. eta vs tors. theta energy: -152.563 Dist. restrs. and SS energy: 15.935 (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: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1846.051098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.051098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.484722 (E_RNA) where: Base-Base interactions energy: -1286.443 where: short stacking energy: -518.327 Base-Backbone interact. energy: -3.211 local terms energy: -570.831079 where: bonds (distance) C4'-P energy: -100.406 bonds (distance) P-C4' energy: -112.949 flat angles C4'-P-C4' energy: -127.583 flat angles P-C4'-P energy: -79.869 tors. eta vs tors. theta energy: -150.024 Dist. restrs. and SS energy: 14.434 (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: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1793.414966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.414966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.319443 (E_RNA) where: Base-Base interactions energy: -1277.985 where: short stacking energy: -472.202 Base-Backbone interact. energy: -1.439 local terms energy: -530.895573 where: bonds (distance) C4'-P energy: -107.640 bonds (distance) P-C4' energy: -104.796 flat angles C4'-P-C4' energy: -124.671 flat angles P-C4'-P energy: -70.900 tors. eta vs tors. theta energy: -122.888 Dist. restrs. and SS energy: 16.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1672.410568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.410568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.211130 (E_RNA) where: Base-Base interactions energy: -1197.551 where: short stacking energy: -461.727 Base-Backbone interact. energy: 1.650 local terms energy: -508.310053 where: bonds (distance) C4'-P energy: -105.686 bonds (distance) P-C4' energy: -102.084 flat angles C4'-P-C4' energy: -105.424 flat angles P-C4'-P energy: -63.544 tors. eta vs tors. theta energy: -131.572 Dist. restrs. and SS energy: 31.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1541.649662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.649662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.471958 (E_RNA) where: Base-Base interactions energy: -1094.858 where: short stacking energy: -451.515 Base-Backbone interact. energy: -2.482 local terms energy: -475.132172 where: bonds (distance) C4'-P energy: -95.618 bonds (distance) P-C4' energy: -80.507 flat angles C4'-P-C4' energy: -104.865 flat angles P-C4'-P energy: -70.859 tors. eta vs tors. theta energy: -123.283 Dist. restrs. and SS energy: 30.822 (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: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1418.018754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.018754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.766733 (E_RNA) where: Base-Base interactions energy: -969.970 where: short stacking energy: -389.185 Base-Backbone interact. energy: -1.092 local terms energy: -474.704396 where: bonds (distance) C4'-P energy: -96.085 bonds (distance) P-C4' energy: -118.400 flat angles C4'-P-C4' energy: -104.132 flat angles P-C4'-P energy: -61.354 tors. eta vs tors. theta energy: -94.734 Dist. restrs. and SS energy: 27.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1278.615068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.615068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.870960 (E_RNA) where: Base-Base interactions energy: -868.839 where: short stacking energy: -374.127 Base-Backbone interact. energy: 5.423 local terms energy: -458.455406 where: bonds (distance) C4'-P energy: -112.622 bonds (distance) P-C4' energy: -117.960 flat angles C4'-P-C4' energy: -79.661 flat angles P-C4'-P energy: -55.632 tors. eta vs tors. theta energy: -92.581 Dist. restrs. and SS energy: 43.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -2176.671267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.671267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.014052 (E_RNA) where: Base-Base interactions energy: -1557.562 where: short stacking energy: -611.522 Base-Backbone interact. energy: -0.337 local terms energy: -634.115116 where: bonds (distance) C4'-P energy: -116.297 bonds (distance) P-C4' energy: -122.613 flat angles C4'-P-C4' energy: -126.521 flat angles P-C4'-P energy: -99.050 tors. eta vs tors. theta energy: -169.635 Dist. restrs. and SS energy: 15.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -2138.615721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.615721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.523466 (E_RNA) where: Base-Base interactions energy: -1504.160 where: short stacking energy: -611.414 Base-Backbone interact. energy: -0.627 local terms energy: -646.736718 where: bonds (distance) C4'-P energy: -114.565 bonds (distance) P-C4' energy: -125.357 flat angles C4'-P-C4' energy: -133.682 flat angles P-C4'-P energy: -95.255 tors. eta vs tors. theta energy: -177.877 Dist. restrs. and SS energy: 12.908 (S_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: 51 Temperature: 1.000000 Total energy: -2036.213971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.213971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.985544 (E_RNA) where: Base-Base interactions energy: -1416.266 where: short stacking energy: -574.734 Base-Backbone interact. energy: -2.622 local terms energy: -636.097816 where: bonds (distance) C4'-P energy: -125.391 bonds (distance) P-C4' energy: -123.675 flat angles C4'-P-C4' energy: -131.282 flat angles P-C4'-P energy: -90.175 tors. eta vs tors. theta energy: -165.575 Dist. restrs. and SS energy: 18.772 (S_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: -1951.419399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.419399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.900737 (E_RNA) where: Base-Base interactions energy: -1390.523 where: short stacking energy: -561.356 Base-Backbone interact. energy: -2.627 local terms energy: -571.749996 where: bonds (distance) C4'-P energy: -102.173 bonds (distance) P-C4' energy: -106.566 flat angles C4'-P-C4' energy: -130.842 flat angles P-C4'-P energy: -78.223 tors. eta vs tors. theta energy: -153.945 Dist. restrs. and SS energy: 13.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1911.672862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.672862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.620515 (E_RNA) where: Base-Base interactions energy: -1344.308 where: short stacking energy: -556.915 Base-Backbone interact. energy: 1.968 local terms energy: -580.280382 where: bonds (distance) C4'-P energy: -95.996 bonds (distance) P-C4' energy: -112.613 flat angles C4'-P-C4' energy: -117.583 flat angles P-C4'-P energy: -89.641 tors. eta vs tors. theta energy: -164.448 Dist. restrs. and SS energy: 10.948 (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: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1801.198148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.198148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.482135 (E_RNA) where: Base-Base interactions energy: -1278.690 where: short stacking energy: -504.429 Base-Backbone interact. energy: 3.370 local terms energy: -537.161331 where: bonds (distance) C4'-P energy: -106.449 bonds (distance) P-C4' energy: -114.129 flat angles C4'-P-C4' energy: -123.376 flat angles P-C4'-P energy: -62.422 tors. eta vs tors. theta energy: -130.784 Dist. restrs. and SS energy: 11.284 (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: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1627.336418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.336418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.374831 (E_RNA) where: Base-Base interactions energy: -1124.679 where: short stacking energy: -463.216 Base-Backbone interact. energy: -3.480 local terms energy: -529.215774 where: bonds (distance) C4'-P energy: -98.869 bonds (distance) P-C4' energy: -116.279 flat angles C4'-P-C4' energy: -121.357 flat angles P-C4'-P energy: -78.208 tors. eta vs tors. theta energy: -114.502 Dist. restrs. and SS energy: 30.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1574.465809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.465809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.809481 (E_RNA) where: Base-Base interactions energy: -1123.674 where: short stacking energy: -445.396 Base-Backbone interact. energy: -2.236 local terms energy: -473.900186 where: bonds (distance) C4'-P energy: -90.083 bonds (distance) P-C4' energy: -93.089 flat angles C4'-P-C4' energy: -115.513 flat angles P-C4'-P energy: -58.871 tors. eta vs tors. theta energy: -116.344 Dist. restrs. and SS energy: 25.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1486.899865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.899865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.993532 (E_RNA) where: Base-Base interactions energy: -1034.220 where: short stacking energy: -413.595 Base-Backbone interact. energy: -1.736 local terms energy: -478.037949 where: bonds (distance) C4'-P energy: -77.985 bonds (distance) P-C4' energy: -104.241 flat angles C4'-P-C4' energy: -115.981 flat angles P-C4'-P energy: -65.591 tors. eta vs tors. theta energy: -114.241 Dist. restrs. and SS energy: 27.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1278.796126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.796126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.963132 (E_RNA) where: Base-Base interactions energy: -890.536 where: short stacking energy: -343.014 Base-Backbone interact. energy: 1.995 local terms energy: -429.422140 where: bonds (distance) C4'-P energy: -96.721 bonds (distance) P-C4' energy: -93.401 flat angles C4'-P-C4' energy: -91.199 flat angles P-C4'-P energy: -79.290 tors. eta vs tors. theta energy: -68.811 Dist. restrs. and SS energy: 39.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -2168.766340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.766340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.699027 (E_RNA) where: Base-Base interactions energy: -1495.563 where: short stacking energy: -619.753 Base-Backbone interact. energy: -1.759 local terms energy: -683.376433 where: bonds (distance) C4'-P energy: -141.444 bonds (distance) P-C4' energy: -129.668 flat angles C4'-P-C4' energy: -146.312 flat angles P-C4'-P energy: -92.088 tors. eta vs tors. theta energy: -173.864 Dist. restrs. and SS energy: 11.933 (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: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -2106.586150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.586150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.144538 (E_RNA) where: Base-Base interactions energy: -1486.316 where: short stacking energy: -586.863 Base-Backbone interact. energy: -3.960 local terms energy: -636.868082 where: bonds (distance) C4'-P energy: -108.788 bonds (distance) P-C4' energy: -131.311 flat angles C4'-P-C4' energy: -149.100 flat angles P-C4'-P energy: -88.230 tors. eta vs tors. theta energy: -159.438 Dist. restrs. and SS energy: 20.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -2010.964306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.964306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.483841 (E_RNA) where: Base-Base interactions energy: -1422.775 where: short stacking energy: -578.625 Base-Backbone interact. energy: -3.237 local terms energy: -602.472209 where: bonds (distance) C4'-P energy: -100.495 bonds (distance) P-C4' energy: -110.468 flat angles C4'-P-C4' energy: -141.553 flat angles P-C4'-P energy: -85.137 tors. eta vs tors. theta energy: -164.819 Dist. restrs. and SS energy: 17.520 (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: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -2013.926361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.926361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.805010 (E_RNA) where: Base-Base interactions energy: -1429.305 where: short stacking energy: -570.563 Base-Backbone interact. energy: 0.195 local terms energy: -602.694805 where: bonds (distance) C4'-P energy: -113.012 bonds (distance) P-C4' energy: -109.254 flat angles C4'-P-C4' energy: -139.327 flat angles P-C4'-P energy: -86.712 tors. eta vs tors. theta energy: -154.390 Dist. restrs. and SS energy: 17.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1889.109853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.109853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.017697 (E_RNA) where: Base-Base interactions energy: -1338.909 where: short stacking energy: -539.844 Base-Backbone interact. energy: 0.824 local terms energy: -560.932020 where: bonds (distance) C4'-P energy: -104.690 bonds (distance) P-C4' energy: -109.451 flat angles C4'-P-C4' energy: -109.162 flat angles P-C4'-P energy: -82.638 tors. eta vs tors. theta energy: -154.990 Dist. restrs. and SS energy: 9.908 (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: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1865.957708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.957708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.797743 (E_RNA) where: Base-Base interactions energy: -1321.542 where: short stacking energy: -518.240 Base-Backbone interact. energy: -2.546 local terms energy: -560.709352 where: bonds (distance) C4'-P energy: -112.748 bonds (distance) P-C4' energy: -106.704 flat angles C4'-P-C4' energy: -119.004 flat angles P-C4'-P energy: -77.957 tors. eta vs tors. theta energy: -144.297 Dist. restrs. and SS energy: 18.840 (S_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: 52 Temperature: 1.200000 Total energy: -1616.873672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.873672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.965803 (E_RNA) where: Base-Base interactions energy: -1150.179 where: short stacking energy: -462.547 Base-Backbone interact. energy: 2.721 local terms energy: -493.507334 where: bonds (distance) C4'-P energy: -96.559 bonds (distance) P-C4' energy: -100.598 flat angles C4'-P-C4' energy: -106.868 flat angles P-C4'-P energy: -64.340 tors. eta vs tors. theta energy: -125.143 Dist. restrs. and SS energy: 24.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1530.314050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.314050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.945110 (E_RNA) where: Base-Base interactions energy: -1063.998 where: short stacking energy: -429.481 Base-Backbone interact. energy: -2.533 local terms energy: -497.413243 where: bonds (distance) C4'-P energy: -88.869 bonds (distance) P-C4' energy: -115.190 flat angles C4'-P-C4' energy: -112.769 flat angles P-C4'-P energy: -65.131 tors. eta vs tors. theta energy: -115.455 Dist. restrs. and SS energy: 33.631 (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: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1545.515359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.515359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.530769 (E_RNA) where: Base-Base interactions energy: -1104.593 where: short stacking energy: -446.096 Base-Backbone interact. energy: -3.118 local terms energy: -464.820136 where: bonds (distance) C4'-P energy: -83.775 bonds (distance) P-C4' energy: -91.713 flat angles C4'-P-C4' energy: -109.885 flat angles P-C4'-P energy: -69.183 tors. eta vs tors. theta energy: -110.264 Dist. restrs. and SS energy: 27.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1291.751437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.751437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.072544 (E_RNA) where: Base-Base interactions energy: -937.071 where: short stacking energy: -354.108 Base-Backbone interact. energy: 4.773 local terms energy: -387.775007 where: bonds (distance) C4'-P energy: -89.613 bonds (distance) P-C4' energy: -85.514 flat angles C4'-P-C4' energy: -94.063 flat angles P-C4'-P energy: -57.241 tors. eta vs tors. theta energy: -61.344 Dist. restrs. and SS energy: 28.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -2203.518024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.518024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.581576 (E_RNA) where: Base-Base interactions energy: -1567.439 where: short stacking energy: -624.774 Base-Backbone interact. energy: -2.462 local terms energy: -643.680515 where: bonds (distance) C4'-P energy: -122.818 bonds (distance) P-C4' energy: -125.506 flat angles C4'-P-C4' energy: -138.184 flat angles P-C4'-P energy: -78.566 tors. eta vs tors. theta energy: -178.607 Dist. restrs. and SS energy: 10.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -2119.232134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.232134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.262792 (E_RNA) where: Base-Base interactions energy: -1504.897 where: short stacking energy: -612.283 Base-Backbone interact. energy: -4.551 local terms energy: -629.815085 where: bonds (distance) C4'-P energy: -127.244 bonds (distance) P-C4' energy: -104.007 flat angles C4'-P-C4' energy: -142.587 flat angles P-C4'-P energy: -86.750 tors. eta vs tors. theta energy: -169.227 Dist. restrs. and SS energy: 20.031 (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: 53 Temperature: 1.000000 Total energy: -2021.323729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.323729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.688418 (E_RNA) where: Base-Base interactions energy: -1403.456 where: short stacking energy: -593.797 Base-Backbone interact. energy: -0.127 local terms energy: -636.105217 where: bonds (distance) C4'-P energy: -125.906 bonds (distance) P-C4' energy: -116.267 flat angles C4'-P-C4' energy: -133.482 flat angles P-C4'-P energy: -82.160 tors. eta vs tors. theta energy: -178.292 Dist. restrs. and SS energy: 18.365 (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: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -2001.709009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.709009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.532760 (E_RNA) where: Base-Base interactions energy: -1390.735 where: short stacking energy: -568.406 Base-Backbone interact. energy: -2.523 local terms energy: -624.275232 where: bonds (distance) C4'-P energy: -133.766 bonds (distance) P-C4' energy: -122.897 flat angles C4'-P-C4' energy: -131.770 flat angles P-C4'-P energy: -79.925 tors. eta vs tors. theta energy: -155.917 Dist. restrs. and SS energy: 15.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1848.949369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.949369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.118991 (E_RNA) where: Base-Base interactions energy: -1292.147 where: short stacking energy: -511.654 Base-Backbone interact. energy: -2.694 local terms energy: -571.278319 where: bonds (distance) C4'-P energy: -101.745 bonds (distance) P-C4' energy: -120.956 flat angles C4'-P-C4' energy: -127.169 flat angles P-C4'-P energy: -81.790 tors. eta vs tors. theta energy: -139.618 Dist. restrs. and SS energy: 17.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1823.821663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.821663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.359781 (E_RNA) where: Base-Base interactions energy: -1286.412 where: short stacking energy: -515.375 Base-Backbone interact. energy: -2.426 local terms energy: -552.521203 where: bonds (distance) C4'-P energy: -98.329 bonds (distance) P-C4' energy: -127.635 flat angles C4'-P-C4' energy: -123.925 flat angles P-C4'-P energy: -61.845 tors. eta vs tors. theta energy: -140.788 Dist. restrs. and SS energy: 17.538 (S_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: 53 Temperature: 1.200000 Total energy: -1683.965312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.965312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.458261 (E_RNA) where: Base-Base interactions energy: -1159.177 where: short stacking energy: -462.316 Base-Backbone interact. energy: -3.039 local terms energy: -554.242251 where: bonds (distance) C4'-P energy: -112.493 bonds (distance) P-C4' energy: -120.128 flat angles C4'-P-C4' energy: -124.844 flat angles P-C4'-P energy: -71.363 tors. eta vs tors. theta energy: -125.414 Dist. restrs. and SS energy: 32.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1572.717218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.717218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.990085 (E_RNA) where: Base-Base interactions energy: -1087.091 where: short stacking energy: -457.152 Base-Backbone interact. energy: 14.280 local terms energy: -532.179088 where: bonds (distance) C4'-P energy: -111.554 bonds (distance) P-C4' energy: -102.362 flat angles C4'-P-C4' energy: -113.145 flat angles P-C4'-P energy: -83.644 tors. eta vs tors. theta energy: -121.474 Dist. restrs. and SS energy: 32.273 (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: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1492.832773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.832773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.026291 (E_RNA) where: Base-Base interactions energy: -1052.811 where: short stacking energy: -399.411 Base-Backbone interact. energy: -2.388 local terms energy: -456.827168 where: bonds (distance) C4'-P energy: -92.030 bonds (distance) P-C4' energy: -91.566 flat angles C4'-P-C4' energy: -100.300 flat angles P-C4'-P energy: -72.018 tors. eta vs tors. theta energy: -100.913 Dist. restrs. and SS energy: 19.194 (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: 53 Temperature: 1.350000 Total energy: -1300.059076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.059076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.947711 (E_RNA) where: Base-Base interactions energy: -909.852 where: short stacking energy: -358.456 Base-Backbone interact. energy: -1.666 local terms energy: -429.429491 where: bonds (distance) C4'-P energy: -82.136 bonds (distance) P-C4' energy: -95.307 flat angles C4'-P-C4' energy: -106.615 flat angles P-C4'-P energy: -66.013 tors. eta vs tors. theta energy: -79.359 Dist. restrs. and SS energy: 40.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -2203.232243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.232243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.724826 (E_RNA) where: Base-Base interactions energy: -1534.704 where: short stacking energy: -622.670 Base-Backbone interact. energy: -4.739 local terms energy: -676.281735 where: bonds (distance) C4'-P energy: -124.302 bonds (distance) P-C4' energy: -135.337 flat angles C4'-P-C4' energy: -131.603 flat angles P-C4'-P energy: -105.907 tors. eta vs tors. theta energy: -179.133 Dist. restrs. and SS energy: 12.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -2106.325376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.325376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.104307 (E_RNA) where: Base-Base interactions energy: -1507.790 where: short stacking energy: -622.733 Base-Backbone interact. energy: 1.496 local terms energy: -622.811178 where: bonds (distance) C4'-P energy: -107.148 bonds (distance) P-C4' energy: -114.911 flat angles C4'-P-C4' energy: -139.564 flat angles P-C4'-P energy: -84.045 tors. eta vs tors. theta energy: -177.143 Dist. restrs. and SS energy: 22.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -2075.087444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.087444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.255343 (E_RNA) where: Base-Base interactions energy: -1472.089 where: short stacking energy: -612.960 Base-Backbone interact. energy: 0.575 local terms energy: -622.740392 where: bonds (distance) C4'-P energy: -118.825 bonds (distance) P-C4' energy: -106.047 flat angles C4'-P-C4' energy: -133.695 flat angles P-C4'-P energy: -98.647 tors. eta vs tors. theta energy: -165.526 Dist. restrs. and SS energy: 19.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1959.350618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.350618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.035507 (E_RNA) where: Base-Base interactions energy: -1361.044 where: short stacking energy: -578.948 Base-Backbone interact. energy: 3.237 local terms energy: -618.228557 where: bonds (distance) C4'-P energy: -110.549 bonds (distance) P-C4' energy: -131.016 flat angles C4'-P-C4' energy: -137.542 flat angles P-C4'-P energy: -86.604 tors. eta vs tors. theta energy: -152.517 Dist. restrs. and SS energy: 16.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1875.014177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.014177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.364414 (E_RNA) where: Base-Base interactions energy: -1324.407 where: short stacking energy: -533.091 Base-Backbone interact. energy: -1.386 local terms energy: -565.570749 where: bonds (distance) C4'-P energy: -113.069 bonds (distance) P-C4' energy: -106.234 flat angles C4'-P-C4' energy: -120.096 flat angles P-C4'-P energy: -74.971 tors. eta vs tors. theta energy: -151.201 Dist. restrs. and SS energy: 16.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1785.817147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.817147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.914783 (E_RNA) where: Base-Base interactions energy: -1246.231 where: short stacking energy: -504.610 Base-Backbone interact. energy: -1.662 local terms energy: -555.021285 where: bonds (distance) C4'-P energy: -93.200 bonds (distance) P-C4' energy: -123.993 flat angles C4'-P-C4' energy: -118.553 flat angles P-C4'-P energy: -88.003 tors. eta vs tors. theta energy: -131.272 Dist. restrs. and SS energy: 17.098 (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: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1661.784817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.784817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.843632 (E_RNA) where: Base-Base interactions energy: -1160.841 where: short stacking energy: -460.498 Base-Backbone interact. energy: -4.709 local terms energy: -526.293722 where: bonds (distance) C4'-P energy: -108.807 bonds (distance) P-C4' energy: -106.363 flat angles C4'-P-C4' energy: -122.921 flat angles P-C4'-P energy: -57.342 tors. eta vs tors. theta energy: -130.860 Dist. restrs. and SS energy: 30.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1557.741305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.741305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.110200 (E_RNA) where: Base-Base interactions energy: -1105.553 where: short stacking energy: -456.903 Base-Backbone interact. energy: -1.487 local terms energy: -473.070543 where: bonds (distance) C4'-P energy: -74.430 bonds (distance) P-C4' energy: -115.852 flat angles C4'-P-C4' energy: -104.762 flat angles P-C4'-P energy: -62.136 tors. eta vs tors. theta energy: -115.890 Dist. restrs. and SS energy: 22.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1432.031676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.031676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.722747 (E_RNA) where: Base-Base interactions energy: -1026.099 where: short stacking energy: -407.084 Base-Backbone interact. energy: -1.819 local terms energy: -434.804726 where: bonds (distance) C4'-P energy: -104.782 bonds (distance) P-C4' energy: -96.141 flat angles C4'-P-C4' energy: -87.421 flat angles P-C4'-P energy: -41.408 tors. eta vs tors. theta energy: -105.052 Dist. restrs. and SS energy: 30.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1253.365558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.365558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.088075 (E_RNA) where: Base-Base interactions energy: -869.007 where: short stacking energy: -343.783 Base-Backbone interact. energy: -2.728 local terms energy: -421.353489 where: bonds (distance) C4'-P energy: -101.780 bonds (distance) P-C4' energy: -94.297 flat angles C4'-P-C4' energy: -92.375 flat angles P-C4'-P energy: -54.480 tors. eta vs tors. theta energy: -78.421 Dist. restrs. and SS energy: 39.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -2191.546352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.546352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.784873 (E_RNA) where: Base-Base interactions energy: -1558.881 where: short stacking energy: -624.094 Base-Backbone interact. energy: 0.085 local terms energy: -643.989217 where: bonds (distance) C4'-P energy: -113.456 bonds (distance) P-C4' energy: -111.561 flat angles C4'-P-C4' energy: -149.075 flat angles P-C4'-P energy: -104.132 tors. eta vs tors. theta energy: -165.766 Dist. restrs. and SS energy: 11.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -2132.578825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.578825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.639986 (E_RNA) where: Base-Base interactions energy: -1515.675 where: short stacking energy: -615.828 Base-Backbone interact. energy: -2.668 local terms energy: -635.296942 where: bonds (distance) C4'-P energy: -122.976 bonds (distance) P-C4' energy: -118.008 flat angles C4'-P-C4' energy: -138.846 flat angles P-C4'-P energy: -92.169 tors. eta vs tors. theta energy: -163.298 Dist. restrs. and SS energy: 21.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -2052.104625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.104625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.437455 (E_RNA) where: Base-Base interactions energy: -1429.607 where: short stacking energy: -571.159 Base-Backbone interact. energy: -0.687 local terms energy: -642.142924 where: bonds (distance) C4'-P energy: -118.075 bonds (distance) P-C4' energy: -117.913 flat angles C4'-P-C4' energy: -139.494 flat angles P-C4'-P energy: -94.431 tors. eta vs tors. theta energy: -172.229 Dist. restrs. and SS energy: 20.333 (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: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1927.324341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.324341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.899954 (E_RNA) where: Base-Base interactions energy: -1358.172 where: short stacking energy: -561.092 Base-Backbone interact. energy: 3.367 local terms energy: -594.094887 where: bonds (distance) C4'-P energy: -105.798 bonds (distance) P-C4' energy: -117.615 flat angles C4'-P-C4' energy: -122.746 flat angles P-C4'-P energy: -93.443 tors. eta vs tors. theta energy: -154.492 Dist. restrs. and SS energy: 21.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1906.530868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.530868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.253696 (E_RNA) where: Base-Base interactions energy: -1344.815 where: short stacking energy: -545.004 Base-Backbone interact. energy: -2.614 local terms energy: -579.825118 where: bonds (distance) C4'-P energy: -111.423 bonds (distance) P-C4' energy: -103.560 flat angles C4'-P-C4' energy: -135.958 flat angles P-C4'-P energy: -79.487 tors. eta vs tors. theta energy: -149.397 Dist. restrs. and SS energy: 20.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1799.577569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.577569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.820220 (E_RNA) where: Base-Base interactions energy: -1261.706 where: short stacking energy: -478.755 Base-Backbone interact. energy: 2.385 local terms energy: -548.498718 where: bonds (distance) C4'-P energy: -125.357 bonds (distance) P-C4' energy: -104.958 flat angles C4'-P-C4' energy: -118.941 flat angles P-C4'-P energy: -77.225 tors. eta vs tors. theta energy: -122.017 Dist. restrs. and SS energy: 8.243 (S_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: 55 Temperature: 1.200000 Total energy: -1658.974674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.974674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.960702 (E_RNA) where: Base-Base interactions energy: -1177.764 where: short stacking energy: -473.352 Base-Backbone interact. energy: -0.261 local terms energy: -514.936215 where: bonds (distance) C4'-P energy: -113.276 bonds (distance) P-C4' energy: -97.607 flat angles C4'-P-C4' energy: -115.205 flat angles P-C4'-P energy: -65.471 tors. eta vs tors. theta energy: -123.378 Dist. restrs. and SS energy: 33.986 (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: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1554.572956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.572956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.214604 (E_RNA) where: Base-Base interactions energy: -1087.289 where: short stacking energy: -441.823 Base-Backbone interact. energy: 0.300 local terms energy: -496.224897 where: bonds (distance) C4'-P energy: -102.406 bonds (distance) P-C4' energy: -114.590 flat angles C4'-P-C4' energy: -101.720 flat angles P-C4'-P energy: -70.381 tors. eta vs tors. theta energy: -107.128 Dist. restrs. and SS energy: 28.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1427.263616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.263616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.098156 (E_RNA) where: Base-Base interactions energy: -1004.894 where: short stacking energy: -375.155 Base-Backbone interact. energy: -1.992 local terms energy: -452.211919 where: bonds (distance) C4'-P energy: -89.313 bonds (distance) P-C4' energy: -94.587 flat angles C4'-P-C4' energy: -112.493 flat angles P-C4'-P energy: -58.166 tors. eta vs tors. theta energy: -97.653 Dist. restrs. and SS energy: 31.835 (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: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1310.714323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.714323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.905211 (E_RNA) where: Base-Base interactions energy: -937.173 where: short stacking energy: -356.718 Base-Backbone interact. energy: 5.147 local terms energy: -420.880059 where: bonds (distance) C4'-P energy: -84.178 bonds (distance) P-C4' energy: -109.243 flat angles C4'-P-C4' energy: -85.238 flat angles P-C4'-P energy: -54.256 tors. eta vs tors. theta energy: -87.965 Dist. restrs. and SS energy: 42.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -2222.807505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.807505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.026508 (E_RNA) where: Base-Base interactions energy: -1555.059 where: short stacking energy: -615.493 Base-Backbone interact. energy: -1.552 local terms energy: -677.416124 where: bonds (distance) C4'-P energy: -118.787 bonds (distance) P-C4' energy: -142.104 flat angles C4'-P-C4' energy: -147.421 flat angles P-C4'-P energy: -87.807 tors. eta vs tors. theta energy: -181.297 Dist. restrs. and SS energy: 11.219 (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: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -2122.715490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.715490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.991206 (E_RNA) where: Base-Base interactions energy: -1498.631 where: short stacking energy: -597.000 Base-Backbone interact. energy: -3.890 local terms energy: -645.469963 where: bonds (distance) C4'-P energy: -128.046 bonds (distance) P-C4' energy: -119.043 flat angles C4'-P-C4' energy: -138.291 flat angles P-C4'-P energy: -92.001 tors. eta vs tors. theta energy: -168.089 Dist. restrs. and SS energy: 25.276 (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: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -2078.812923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.812923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.067538 (E_RNA) where: Base-Base interactions energy: -1444.291 where: short stacking energy: -600.985 Base-Backbone interact. energy: 1.608 local terms energy: -654.383710 where: bonds (distance) C4'-P energy: -110.549 bonds (distance) P-C4' energy: -122.547 flat angles C4'-P-C4' energy: -143.757 flat angles P-C4'-P energy: -93.109 tors. eta vs tors. theta energy: -184.421 Dist. restrs. and SS energy: 18.255 (S_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: -1922.229748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.229748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.818150 (E_RNA) where: Base-Base interactions energy: -1382.716 where: short stacking energy: -551.105 Base-Backbone interact. energy: 1.811 local terms energy: -557.913080 where: bonds (distance) C4'-P energy: -90.835 bonds (distance) P-C4' energy: -112.514 flat angles C4'-P-C4' energy: -126.691 flat angles P-C4'-P energy: -79.454 tors. eta vs tors. theta energy: -148.419 Dist. restrs. and SS energy: 16.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1908.047063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.047063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.218675 (E_RNA) where: Base-Base interactions energy: -1349.844 where: short stacking energy: -544.470 Base-Backbone interact. energy: 3.830 local terms energy: -581.205241 where: bonds (distance) C4'-P energy: -109.827 bonds (distance) P-C4' energy: -120.608 flat angles C4'-P-C4' energy: -128.157 flat angles P-C4'-P energy: -76.297 tors. eta vs tors. theta energy: -146.316 Dist. restrs. and SS energy: 19.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1851.330245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.330245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.912719 (E_RNA) where: Base-Base interactions energy: -1315.208 where: short stacking energy: -530.909 Base-Backbone interact. energy: -2.670 local terms energy: -559.035050 where: bonds (distance) C4'-P energy: -119.647 bonds (distance) P-C4' energy: -88.866 flat angles C4'-P-C4' energy: -129.452 flat angles P-C4'-P energy: -72.801 tors. eta vs tors. theta energy: -148.269 Dist. restrs. and SS energy: 25.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1639.792880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.792880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.307792 (E_RNA) where: Base-Base interactions energy: -1162.366 where: short stacking energy: -473.499 Base-Backbone interact. energy: -1.222 local terms energy: -505.719445 where: bonds (distance) C4'-P energy: -109.338 bonds (distance) P-C4' energy: -91.446 flat angles C4'-P-C4' energy: -126.929 flat angles P-C4'-P energy: -51.492 tors. eta vs tors. theta energy: -126.514 Dist. restrs. and SS energy: 29.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1548.623485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.623485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.844137 (E_RNA) where: Base-Base interactions energy: -1099.981 where: short stacking energy: -463.093 Base-Backbone interact. energy: -1.252 local terms energy: -478.611846 where: bonds (distance) C4'-P energy: -84.320 bonds (distance) P-C4' energy: -101.888 flat angles C4'-P-C4' energy: -106.764 flat angles P-C4'-P energy: -64.881 tors. eta vs tors. theta energy: -120.759 Dist. restrs. and SS energy: 31.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1496.900990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.900990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.424800 (E_RNA) where: Base-Base interactions energy: -1061.782 where: short stacking energy: -428.896 Base-Backbone interact. energy: 6.121 local terms energy: -474.764018 where: bonds (distance) C4'-P energy: -87.229 bonds (distance) P-C4' energy: -116.558 flat angles C4'-P-C4' energy: -102.823 flat angles P-C4'-P energy: -64.508 tors. eta vs tors. theta energy: -103.646 Dist. restrs. and SS energy: 33.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1292.478463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.478463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.666248 (E_RNA) where: Base-Base interactions energy: -911.772 where: short stacking energy: -356.083 Base-Backbone interact. energy: 0.246 local terms energy: -414.140471 where: bonds (distance) C4'-P energy: -93.008 bonds (distance) P-C4' energy: -98.579 flat angles C4'-P-C4' energy: -96.936 flat angles P-C4'-P energy: -61.592 tors. eta vs tors. theta energy: -64.026 Dist. restrs. and SS energy: 33.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -2203.795076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.795076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.688371 (E_RNA) where: Base-Base interactions energy: -1568.065 where: short stacking energy: -621.957 Base-Backbone interact. energy: 1.849 local terms energy: -648.472945 where: bonds (distance) C4'-P energy: -116.631 bonds (distance) P-C4' energy: -128.090 flat angles C4'-P-C4' energy: -135.355 flat angles P-C4'-P energy: -100.719 tors. eta vs tors. theta energy: -167.679 Dist. restrs. and SS energy: 10.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -2140.076056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.076056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.163898 (E_RNA) where: Base-Base interactions energy: -1516.340 where: short stacking energy: -615.638 Base-Backbone interact. energy: -3.769 local terms energy: -639.054613 where: bonds (distance) C4'-P energy: -113.060 bonds (distance) P-C4' energy: -122.368 flat angles C4'-P-C4' energy: -138.179 flat angles P-C4'-P energy: -98.310 tors. eta vs tors. theta energy: -167.138 Dist. restrs. and SS energy: 19.088 (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: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -2072.439932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.439932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.536869 (E_RNA) where: Base-Base interactions energy: -1462.168 where: short stacking energy: -588.201 Base-Backbone interact. energy: 0.818 local terms energy: -624.186583 where: bonds (distance) C4'-P energy: -117.689 bonds (distance) P-C4' energy: -120.918 flat angles C4'-P-C4' energy: -125.771 flat angles P-C4'-P energy: -90.039 tors. eta vs tors. theta energy: -169.770 Dist. restrs. and SS energy: 13.097 (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: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1947.250227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.250227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.886761 (E_RNA) where: Base-Base interactions energy: -1360.774 where: short stacking energy: -577.227 Base-Backbone interact. energy: 5.233 local terms energy: -608.346053 where: bonds (distance) C4'-P energy: -133.092 bonds (distance) P-C4' energy: -123.820 flat angles C4'-P-C4' energy: -126.258 flat angles P-C4'-P energy: -71.689 tors. eta vs tors. theta energy: -153.487 Dist. restrs. and SS energy: 16.637 (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: 57 Temperature: 1.100000 Total energy: -1948.372615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.372615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.865624 (E_RNA) where: Base-Base interactions energy: -1387.385 where: short stacking energy: -544.480 Base-Backbone interact. energy: -1.664 local terms energy: -574.816118 where: bonds (distance) C4'-P energy: -99.254 bonds (distance) P-C4' energy: -115.018 flat angles C4'-P-C4' energy: -126.947 flat angles P-C4'-P energy: -78.673 tors. eta vs tors. theta energy: -154.923 Dist. restrs. and SS energy: 15.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1825.444460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.444460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.414681 (E_RNA) where: Base-Base interactions energy: -1287.440 where: short stacking energy: -504.237 Base-Backbone interact. energy: -5.810 local terms energy: -558.164628 where: bonds (distance) C4'-P energy: -104.222 bonds (distance) P-C4' energy: -117.941 flat angles C4'-P-C4' energy: -113.959 flat angles P-C4'-P energy: -72.776 tors. eta vs tors. theta energy: -149.267 Dist. restrs. and SS energy: 25.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1648.897590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.897590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.215231 (E_RNA) where: Base-Base interactions energy: -1122.858 where: short stacking energy: -463.939 Base-Backbone interact. energy: -3.546 local terms energy: -559.810774 where: bonds (distance) C4'-P energy: -107.904 bonds (distance) P-C4' energy: -130.361 flat angles C4'-P-C4' energy: -129.036 flat angles P-C4'-P energy: -84.026 tors. eta vs tors. theta energy: -108.483 Dist. restrs. and SS energy: 37.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1516.331736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.331736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.496532 (E_RNA) where: Base-Base interactions energy: -1065.659 where: short stacking energy: -433.758 Base-Backbone interact. energy: -1.694 local terms energy: -484.143437 where: bonds (distance) C4'-P energy: -88.844 bonds (distance) P-C4' energy: -101.734 flat angles C4'-P-C4' energy: -118.549 flat angles P-C4'-P energy: -66.777 tors. eta vs tors. theta energy: -108.239 Dist. restrs. and SS energy: 35.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1477.365365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.365365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.937063 (E_RNA) where: Base-Base interactions energy: -1043.548 where: short stacking energy: -410.485 Base-Backbone interact. energy: 1.621 local terms energy: -463.010224 where: bonds (distance) C4'-P energy: -104.356 bonds (distance) P-C4' energy: -92.113 flat angles C4'-P-C4' energy: -94.293 flat angles P-C4'-P energy: -74.298 tors. eta vs tors. theta energy: -97.950 Dist. restrs. and SS energy: 27.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1364.399252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.399252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.087452 (E_RNA) where: Base-Base interactions energy: -938.762 where: short stacking energy: -376.699 Base-Backbone interact. energy: 0.532 local terms energy: -454.857301 where: bonds (distance) C4'-P energy: -86.435 bonds (distance) P-C4' energy: -101.056 flat angles C4'-P-C4' energy: -109.677 flat angles P-C4'-P energy: -63.011 tors. eta vs tors. theta energy: -94.679 Dist. restrs. and SS energy: 28.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -2170.599985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.599985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.749663 (E_RNA) where: Base-Base interactions energy: -1516.503 where: short stacking energy: -627.230 Base-Backbone interact. energy: 0.911 local terms energy: -668.157972 where: bonds (distance) C4'-P energy: -131.340 bonds (distance) P-C4' energy: -124.143 flat angles C4'-P-C4' energy: -136.355 flat angles P-C4'-P energy: -96.159 tors. eta vs tors. theta energy: -180.161 Dist. restrs. and SS energy: 13.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -2123.799474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.799474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.411657 (E_RNA) where: Base-Base interactions energy: -1482.942 where: short stacking energy: -627.180 Base-Backbone interact. energy: -3.765 local terms energy: -650.705024 where: bonds (distance) C4'-P energy: -133.041 bonds (distance) P-C4' energy: -122.826 flat angles C4'-P-C4' energy: -135.392 flat angles P-C4'-P energy: -89.669 tors. eta vs tors. theta energy: -169.777 Dist. restrs. and SS energy: 13.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -2045.338377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.338377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.756931 (E_RNA) where: Base-Base interactions energy: -1436.862 where: short stacking energy: -600.510 Base-Backbone interact. energy: 0.614 local terms energy: -622.509272 where: bonds (distance) C4'-P energy: -108.247 bonds (distance) P-C4' energy: -133.947 flat angles C4'-P-C4' energy: -132.103 flat angles P-C4'-P energy: -82.653 tors. eta vs tors. theta energy: -165.559 Dist. restrs. and SS energy: 13.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1971.975605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.975605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.438361 (E_RNA) where: Base-Base interactions energy: -1334.480 where: short stacking energy: -553.198 Base-Backbone interact. energy: 4.640 local terms energy: -661.598606 where: bonds (distance) C4'-P energy: -122.377 bonds (distance) P-C4' energy: -131.358 flat angles C4'-P-C4' energy: -141.792 flat angles P-C4'-P energy: -97.173 tors. eta vs tors. theta energy: -168.898 Dist. restrs. and SS energy: 19.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1948.396847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.396847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.228648 (E_RNA) where: Base-Base interactions energy: -1341.626 where: short stacking energy: -543.559 Base-Backbone interact. energy: -0.150 local terms energy: -620.452346 where: bonds (distance) C4'-P energy: -125.494 bonds (distance) P-C4' energy: -118.186 flat angles C4'-P-C4' energy: -136.417 flat angles P-C4'-P energy: -86.649 tors. eta vs tors. theta energy: -153.706 Dist. restrs. and SS energy: 13.832 (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: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1819.279338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.279338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.611536 (E_RNA) where: Base-Base interactions energy: -1280.000 where: short stacking energy: -509.731 Base-Backbone interact. energy: -3.222 local terms energy: -550.389307 where: bonds (distance) C4'-P energy: -95.095 bonds (distance) P-C4' energy: -107.448 flat angles C4'-P-C4' energy: -127.848 flat angles P-C4'-P energy: -80.214 tors. eta vs tors. theta energy: -139.783 Dist. restrs. and SS energy: 14.332 (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: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1665.016863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.016863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.427197 (E_RNA) where: Base-Base interactions energy: -1208.812 where: short stacking energy: -481.981 Base-Backbone interact. energy: 1.625 local terms energy: -498.240911 where: bonds (distance) C4'-P energy: -102.581 bonds (distance) P-C4' energy: -81.754 flat angles C4'-P-C4' energy: -109.717 flat angles P-C4'-P energy: -70.289 tors. eta vs tors. theta energy: -133.900 Dist. restrs. and SS energy: 40.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1562.342676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.342676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.573174 (E_RNA) where: Base-Base interactions energy: -1078.766 where: short stacking energy: -420.877 Base-Backbone interact. energy: -5.489 local terms energy: -503.317793 where: bonds (distance) C4'-P energy: -95.494 bonds (distance) P-C4' energy: -126.276 flat angles C4'-P-C4' energy: -89.880 flat angles P-C4'-P energy: -81.742 tors. eta vs tors. theta energy: -109.927 Dist. restrs. and SS energy: 25.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1448.317780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.317780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.824646 (E_RNA) where: Base-Base interactions energy: -1012.346 where: short stacking energy: -387.203 Base-Backbone interact. energy: -0.686 local terms energy: -458.792541 where: bonds (distance) C4'-P energy: -101.988 bonds (distance) P-C4' energy: -86.792 flat angles C4'-P-C4' energy: -109.869 flat angles P-C4'-P energy: -51.352 tors. eta vs tors. theta energy: -108.791 Dist. restrs. and SS energy: 23.507 (S_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: -1375.322057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.322057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.555859 (E_RNA) where: Base-Base interactions energy: -992.472 where: short stacking energy: -390.122 Base-Backbone interact. energy: 0.647 local terms energy: -405.730768 where: bonds (distance) C4'-P energy: -83.572 bonds (distance) P-C4' energy: -90.510 flat angles C4'-P-C4' energy: -97.936 flat angles P-C4'-P energy: -52.577 tors. eta vs tors. theta energy: -81.136 Dist. restrs. and SS energy: 22.234 (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: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -2170.412360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.412360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.186616 (E_RNA) where: Base-Base interactions energy: -1520.962 where: short stacking energy: -608.493 Base-Backbone interact. energy: -3.240 local terms energy: -659.984536 where: bonds (distance) C4'-P energy: -124.416 bonds (distance) P-C4' energy: -126.009 flat angles C4'-P-C4' energy: -132.752 flat angles P-C4'-P energy: -104.627 tors. eta vs tors. theta energy: -172.181 Dist. restrs. and SS energy: 13.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -2106.813019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.813019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.663571 (E_RNA) where: Base-Base interactions energy: -1479.095 where: short stacking energy: -601.353 Base-Backbone interact. energy: -1.382 local terms energy: -639.185632 where: bonds (distance) C4'-P energy: -113.094 bonds (distance) P-C4' energy: -112.869 flat angles C4'-P-C4' energy: -138.464 flat angles P-C4'-P energy: -87.005 tors. eta vs tors. theta energy: -187.755 Dist. restrs. and SS energy: 12.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -2065.827999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.827999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.789506 (E_RNA) where: Base-Base interactions energy: -1477.006 where: short stacking energy: -597.431 Base-Backbone interact. energy: -1.984 local terms energy: -604.799503 where: bonds (distance) C4'-P energy: -117.896 bonds (distance) P-C4' energy: -91.893 flat angles C4'-P-C4' energy: -139.712 flat angles P-C4'-P energy: -83.245 tors. eta vs tors. theta energy: -172.052 Dist. restrs. and SS energy: 17.962 (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: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1938.406547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.406547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.057277 (E_RNA) where: Base-Base interactions energy: -1381.355 where: short stacking energy: -557.505 Base-Backbone interact. energy: -1.936 local terms energy: -571.765870 where: bonds (distance) C4'-P energy: -102.933 bonds (distance) P-C4' energy: -111.067 flat angles C4'-P-C4' energy: -120.726 flat angles P-C4'-P energy: -77.478 tors. eta vs tors. theta energy: -159.561 Dist. restrs. and SS energy: 16.651 (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: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1921.400295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.400295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.446206 (E_RNA) where: Base-Base interactions energy: -1355.663 where: short stacking energy: -526.458 Base-Backbone interact. energy: -0.334 local terms energy: -581.449263 where: bonds (distance) C4'-P energy: -100.025 bonds (distance) P-C4' energy: -120.530 flat angles C4'-P-C4' energy: -143.993 flat angles P-C4'-P energy: -82.916 tors. eta vs tors. theta energy: -133.984 Dist. restrs. and SS energy: 16.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1789.232840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.232840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.715251 (E_RNA) where: Base-Base interactions energy: -1269.519 where: short stacking energy: -536.697 Base-Backbone interact. energy: 1.535 local terms energy: -535.731422 where: bonds (distance) C4'-P energy: -105.820 bonds (distance) P-C4' energy: -94.526 flat angles C4'-P-C4' energy: -118.547 flat angles P-C4'-P energy: -66.446 tors. eta vs tors. theta energy: -150.392 Dist. restrs. and SS energy: 14.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1641.546609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.546609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.020782 (E_RNA) where: Base-Base interactions energy: -1166.826 where: short stacking energy: -461.387 Base-Backbone interact. energy: -2.608 local terms energy: -504.586675 where: bonds (distance) C4'-P energy: -94.038 bonds (distance) P-C4' energy: -106.014 flat angles C4'-P-C4' energy: -110.509 flat angles P-C4'-P energy: -71.691 tors. eta vs tors. theta energy: -122.334 Dist. restrs. and SS energy: 32.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1542.313405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.313405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.262761 (E_RNA) where: Base-Base interactions energy: -1082.602 where: short stacking energy: -437.615 Base-Backbone interact. energy: -1.681 local terms energy: -489.979541 where: bonds (distance) C4'-P energy: -93.692 bonds (distance) P-C4' energy: -107.922 flat angles C4'-P-C4' energy: -95.963 flat angles P-C4'-P energy: -74.925 tors. eta vs tors. theta energy: -117.479 Dist. restrs. and SS energy: 31.949 (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: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1431.658901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.658901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.246938 (E_RNA) where: Base-Base interactions energy: -1021.597 where: short stacking energy: -406.023 Base-Backbone interact. energy: 7.060 local terms energy: -461.710249 where: bonds (distance) C4'-P energy: -107.377 bonds (distance) P-C4' energy: -103.004 flat angles C4'-P-C4' energy: -108.798 flat angles P-C4'-P energy: -44.748 tors. eta vs tors. theta energy: -97.782 Dist. restrs. and SS energy: 44.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1434.147885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.147885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.980738 (E_RNA) where: Base-Base interactions energy: -1016.007 where: short stacking energy: -404.452 Base-Backbone interact. energy: -1.145 local terms energy: -441.828977 where: bonds (distance) C4'-P energy: -73.239 bonds (distance) P-C4' energy: -100.180 flat angles C4'-P-C4' energy: -105.415 flat angles P-C4'-P energy: -65.827 tors. eta vs tors. theta energy: -97.167 Dist. restrs. and SS energy: 24.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -2188.143345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.143345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.001385 (E_RNA) where: Base-Base interactions energy: -1539.752 where: short stacking energy: -648.951 Base-Backbone interact. energy: 1.725 local terms energy: -662.974192 where: bonds (distance) C4'-P energy: -130.096 bonds (distance) P-C4' energy: -132.552 flat angles C4'-P-C4' energy: -133.015 flat angles P-C4'-P energy: -84.688 tors. eta vs tors. theta energy: -182.623 Dist. restrs. and SS energy: 12.858 (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: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -2083.187429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.187429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.194542 (E_RNA) where: Base-Base interactions energy: -1481.383 where: short stacking energy: -601.452 Base-Backbone interact. energy: 0.283 local terms energy: -615.094655 where: bonds (distance) C4'-P energy: -104.953 bonds (distance) P-C4' energy: -121.034 flat angles C4'-P-C4' energy: -128.108 flat angles P-C4'-P energy: -94.519 tors. eta vs tors. theta energy: -166.481 Dist. restrs. and SS energy: 13.007 (S_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: 60 Temperature: 1.000000 Total energy: -2076.892834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.892834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.419431 (E_RNA) where: Base-Base interactions energy: -1484.794 where: short stacking energy: -581.610 Base-Backbone interact. energy: -2.252 local terms energy: -613.373117 where: bonds (distance) C4'-P energy: -109.686 bonds (distance) P-C4' energy: -123.978 flat angles C4'-P-C4' energy: -126.866 flat angles P-C4'-P energy: -77.094 tors. eta vs tors. theta energy: -175.749 Dist. restrs. and SS energy: 23.527 (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: 60 Temperature: 1.050000 Total energy: -1965.864171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.864171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.104852 (E_RNA) where: Base-Base interactions energy: -1377.123 where: short stacking energy: -543.270 Base-Backbone interact. energy: 1.665 local terms energy: -606.647247 where: bonds (distance) C4'-P energy: -126.571 bonds (distance) P-C4' energy: -112.062 flat angles C4'-P-C4' energy: -127.889 flat angles P-C4'-P energy: -80.272 tors. eta vs tors. theta energy: -159.853 Dist. restrs. and SS energy: 16.241 (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: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1901.750703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.750703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.531856 (E_RNA) where: Base-Base interactions energy: -1344.295 where: short stacking energy: -551.330 Base-Backbone interact. energy: -3.357 local terms energy: -562.880260 where: bonds (distance) C4'-P energy: -109.579 bonds (distance) P-C4' energy: -123.497 flat angles C4'-P-C4' energy: -117.464 flat angles P-C4'-P energy: -69.597 tors. eta vs tors. theta energy: -142.744 Dist. restrs. and SS energy: 8.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1802.674863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.674863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.347707 (E_RNA) where: Base-Base interactions energy: -1296.908 where: short stacking energy: -533.187 Base-Backbone interact. energy: -0.080 local terms energy: -528.360311 where: bonds (distance) C4'-P energy: -101.806 bonds (distance) P-C4' energy: -92.610 flat angles C4'-P-C4' energy: -121.225 flat angles P-C4'-P energy: -60.416 tors. eta vs tors. theta energy: -152.303 Dist. restrs. and SS energy: 22.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1655.680239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.680239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.301567 (E_RNA) where: Base-Base interactions energy: -1159.416 where: short stacking energy: -450.152 Base-Backbone interact. energy: 4.010 local terms energy: -518.895879 where: bonds (distance) C4'-P energy: -93.021 bonds (distance) P-C4' energy: -85.891 flat angles C4'-P-C4' energy: -128.694 flat angles P-C4'-P energy: -86.103 tors. eta vs tors. theta energy: -125.187 Dist. restrs. and SS energy: 18.621 (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: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1590.258417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.258417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.067648 (E_RNA) where: Base-Base interactions energy: -1118.144 where: short stacking energy: -444.459 Base-Backbone interact. energy: 3.074 local terms energy: -506.997882 where: bonds (distance) C4'-P energy: -100.676 bonds (distance) P-C4' energy: -103.375 flat angles C4'-P-C4' energy: -128.468 flat angles P-C4'-P energy: -58.737 tors. eta vs tors. theta energy: -115.742 Dist. restrs. and SS energy: 31.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1475.379977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.379977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.664636 (E_RNA) where: Base-Base interactions energy: -1029.641 where: short stacking energy: -399.166 Base-Backbone interact. energy: 0.432 local terms energy: -463.455497 where: bonds (distance) C4'-P energy: -94.174 bonds (distance) P-C4' energy: -114.990 flat angles C4'-P-C4' energy: -110.400 flat angles P-C4'-P energy: -47.040 tors. eta vs tors. theta energy: -96.851 Dist. restrs. and SS energy: 17.285 (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: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1394.226375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.226375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.051266 (E_RNA) where: Base-Base interactions energy: -974.186 where: short stacking energy: -409.400 Base-Backbone interact. energy: 2.826 local terms energy: -459.691099 where: bonds (distance) C4'-P energy: -85.434 bonds (distance) P-C4' energy: -98.608 flat angles C4'-P-C4' energy: -117.377 flat angles P-C4'-P energy: -57.617 tors. eta vs tors. theta energy: -100.654 Dist. restrs. and SS energy: 36.825 (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: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -2201.026107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.026107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.216556 (E_RNA) where: Base-Base interactions energy: -1521.313 where: short stacking energy: -652.126 Base-Backbone interact. energy: 1.190 local terms energy: -693.094109 where: bonds (distance) C4'-P energy: -127.324 bonds (distance) P-C4' energy: -135.299 flat angles C4'-P-C4' energy: -146.783 flat angles P-C4'-P energy: -96.615 tors. eta vs tors. theta energy: -187.073 Dist. restrs. and SS energy: 12.190 (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: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -2112.071904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.071904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.457555 (E_RNA) where: Base-Base interactions energy: -1477.603 where: short stacking energy: -588.042 Base-Backbone interact. energy: 1.072 local terms energy: -651.925990 where: bonds (distance) C4'-P energy: -114.701 bonds (distance) P-C4' energy: -127.820 flat angles C4'-P-C4' energy: -131.614 flat angles P-C4'-P energy: -112.969 tors. eta vs tors. theta energy: -164.822 Dist. restrs. and SS energy: 16.386 (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: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -2031.151887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.151887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.995213 (E_RNA) where: Base-Base interactions energy: -1406.470 where: short stacking energy: -584.649 Base-Backbone interact. energy: -4.444 local terms energy: -634.081075 where: bonds (distance) C4'-P energy: -117.600 bonds (distance) P-C4' energy: -113.028 flat angles C4'-P-C4' energy: -134.570 flat angles P-C4'-P energy: -96.461 tors. eta vs tors. theta energy: -172.423 Dist. restrs. and SS energy: 13.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1928.095383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.095383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.122312 (E_RNA) where: Base-Base interactions energy: -1360.147 where: short stacking energy: -560.097 Base-Backbone interact. energy: 1.290 local terms energy: -586.265933 where: bonds (distance) C4'-P energy: -108.723 bonds (distance) P-C4' energy: -109.463 flat angles C4'-P-C4' energy: -125.554 flat angles P-C4'-P energy: -91.673 tors. eta vs tors. theta energy: -150.853 Dist. restrs. and SS energy: 17.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1918.664936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.664936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.195013 (E_RNA) where: Base-Base interactions energy: -1329.706 where: short stacking energy: -535.696 Base-Backbone interact. energy: 1.148 local terms energy: -606.636166 where: bonds (distance) C4'-P energy: -122.260 bonds (distance) P-C4' energy: -124.275 flat angles C4'-P-C4' energy: -128.261 flat angles P-C4'-P energy: -79.763 tors. eta vs tors. theta energy: -152.077 Dist. restrs. and SS energy: 16.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1777.448492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.448492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.238706 (E_RNA) where: Base-Base interactions energy: -1239.820 where: short stacking energy: -508.840 Base-Backbone interact. energy: -4.427 local terms energy: -547.991850 where: bonds (distance) C4'-P energy: -94.098 bonds (distance) P-C4' energy: -106.434 flat angles C4'-P-C4' energy: -118.983 flat angles P-C4'-P energy: -96.735 tors. eta vs tors. theta energy: -131.742 Dist. restrs. and SS energy: 14.790 (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: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1620.975150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.975150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.940643 (E_RNA) where: Base-Base interactions energy: -1132.047 where: short stacking energy: -456.595 Base-Backbone interact. energy: -1.130 local terms energy: -519.763339 where: bonds (distance) C4'-P energy: -116.597 bonds (distance) P-C4' energy: -89.592 flat angles C4'-P-C4' energy: -120.092 flat angles P-C4'-P energy: -73.201 tors. eta vs tors. theta energy: -120.281 Dist. restrs. and SS energy: 31.965 (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: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1595.262904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.262904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.704112 (E_RNA) where: Base-Base interactions energy: -1136.223 where: short stacking energy: -444.657 Base-Backbone interact. energy: -4.159 local terms energy: -490.321278 where: bonds (distance) C4'-P energy: -98.275 bonds (distance) P-C4' energy: -104.929 flat angles C4'-P-C4' energy: -115.790 flat angles P-C4'-P energy: -57.357 tors. eta vs tors. theta energy: -113.971 Dist. restrs. and SS energy: 35.441 (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: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1531.901168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.901168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.033337 (E_RNA) where: Base-Base interactions energy: -1095.223 where: short stacking energy: -430.884 Base-Backbone interact. energy: -0.213 local terms energy: -458.597279 where: bonds (distance) C4'-P energy: -101.660 bonds (distance) P-C4' energy: -90.854 flat angles C4'-P-C4' energy: -108.541 flat angles P-C4'-P energy: -44.374 tors. eta vs tors. theta energy: -113.168 Dist. restrs. and SS energy: 22.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1390.638259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.638259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.798289 (E_RNA) where: Base-Base interactions energy: -1014.653 where: short stacking energy: -398.296 Base-Backbone interact. energy: 0.577 local terms energy: -415.721679 where: bonds (distance) C4'-P energy: -81.166 bonds (distance) P-C4' energy: -80.870 flat angles C4'-P-C4' energy: -107.185 flat angles P-C4'-P energy: -48.751 tors. eta vs tors. theta energy: -97.751 Dist. restrs. and SS energy: 39.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -2183.563932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.563932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.790891 (E_RNA) where: Base-Base interactions energy: -1548.388 where: short stacking energy: -624.406 Base-Backbone interact. energy: -4.790 local terms energy: -642.612323 where: bonds (distance) C4'-P energy: -138.966 bonds (distance) P-C4' energy: -107.968 flat angles C4'-P-C4' energy: -122.677 flat angles P-C4'-P energy: -94.645 tors. eta vs tors. theta energy: -178.357 Dist. restrs. and SS energy: 12.227 (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: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -2155.837090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.837090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.138538 (E_RNA) where: Base-Base interactions energy: -1526.680 where: short stacking energy: -639.381 Base-Backbone interact. energy: -0.964 local terms energy: -640.493918 where: bonds (distance) C4'-P energy: -116.978 bonds (distance) P-C4' energy: -131.317 flat angles C4'-P-C4' energy: -129.372 flat angles P-C4'-P energy: -88.458 tors. eta vs tors. theta energy: -174.369 Dist. restrs. and SS energy: 12.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -2008.455890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.455890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.773814 (E_RNA) where: Base-Base interactions energy: -1420.070 where: short stacking energy: -578.467 Base-Backbone interact. energy: -3.034 local terms energy: -599.669745 where: bonds (distance) C4'-P energy: -117.153 bonds (distance) P-C4' energy: -118.767 flat angles C4'-P-C4' energy: -130.300 flat angles P-C4'-P energy: -86.357 tors. eta vs tors. theta energy: -147.093 Dist. restrs. and SS energy: 14.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1996.622214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.622214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.047057 (E_RNA) where: Base-Base interactions energy: -1420.253 where: short stacking energy: -549.954 Base-Backbone interact. energy: -3.262 local terms energy: -586.531098 where: bonds (distance) C4'-P energy: -117.895 bonds (distance) P-C4' energy: -103.651 flat angles C4'-P-C4' energy: -116.733 flat angles P-C4'-P energy: -94.467 tors. eta vs tors. theta energy: -153.784 Dist. restrs. and SS energy: 13.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1963.112183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.112183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.264673 (E_RNA) where: Base-Base interactions energy: -1392.385 where: short stacking energy: -551.149 Base-Backbone interact. energy: -2.227 local terms energy: -583.652924 where: bonds (distance) C4'-P energy: -101.864 bonds (distance) P-C4' energy: -112.010 flat angles C4'-P-C4' energy: -118.240 flat angles P-C4'-P energy: -81.003 tors. eta vs tors. theta energy: -170.535 Dist. restrs. and SS energy: 15.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1846.064802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.064802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.321288 (E_RNA) where: Base-Base interactions energy: -1323.261 where: short stacking energy: -555.024 Base-Backbone interact. energy: -1.411 local terms energy: -535.648977 where: bonds (distance) C4'-P energy: -106.713 bonds (distance) P-C4' energy: -104.303 flat angles C4'-P-C4' energy: -116.262 flat angles P-C4'-P energy: -64.274 tors. eta vs tors. theta energy: -144.096 Dist. restrs. and SS energy: 14.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1638.215965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.215965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.841958 (E_RNA) where: Base-Base interactions energy: -1160.734 where: short stacking energy: -474.019 Base-Backbone interact. energy: -2.687 local terms energy: -498.420704 where: bonds (distance) C4'-P energy: -99.455 bonds (distance) P-C4' energy: -108.108 flat angles C4'-P-C4' energy: -118.963 flat angles P-C4'-P energy: -56.318 tors. eta vs tors. theta energy: -115.577 Dist. restrs. and SS energy: 23.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1675.528237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.528237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.689809 (E_RNA) where: Base-Base interactions energy: -1178.643 where: short stacking energy: -469.297 Base-Backbone interact. energy: 1.306 local terms energy: -529.353053 where: bonds (distance) C4'-P energy: -104.039 bonds (distance) P-C4' energy: -126.755 flat angles C4'-P-C4' energy: -98.305 flat angles P-C4'-P energy: -66.851 tors. eta vs tors. theta energy: -133.403 Dist. restrs. and SS energy: 31.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1530.103476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.103476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.691623 (E_RNA) where: Base-Base interactions energy: -1101.294 where: short stacking energy: -423.754 Base-Backbone interact. energy: -4.440 local terms energy: -440.957797 where: bonds (distance) C4'-P energy: -95.252 bonds (distance) P-C4' energy: -90.415 flat angles C4'-P-C4' energy: -119.441 flat angles P-C4'-P energy: -50.328 tors. eta vs tors. theta energy: -85.522 Dist. restrs. and SS energy: 16.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1386.231094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.231094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.582975 (E_RNA) where: Base-Base interactions energy: -990.551 where: short stacking energy: -400.298 Base-Backbone interact. energy: -1.427 local terms energy: -442.605613 where: bonds (distance) C4'-P energy: -75.803 bonds (distance) P-C4' energy: -98.243 flat angles C4'-P-C4' energy: -100.715 flat angles P-C4'-P energy: -60.596 tors. eta vs tors. theta energy: -107.248 Dist. restrs. and SS energy: 48.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -2185.909720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.909720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.277454 (E_RNA) where: Base-Base interactions energy: -1523.002 where: short stacking energy: -644.496 Base-Backbone interact. energy: -1.856 local terms energy: -674.419144 where: bonds (distance) C4'-P energy: -127.656 bonds (distance) P-C4' energy: -129.007 flat angles C4'-P-C4' energy: -133.370 flat angles P-C4'-P energy: -101.572 tors. eta vs tors. theta energy: -182.813 Dist. restrs. and SS energy: 13.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -2144.140424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.140424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.171961 (E_RNA) where: Base-Base interactions energy: -1498.921 where: short stacking energy: -631.385 Base-Backbone interact. energy: -0.989 local terms energy: -656.262522 where: bonds (distance) C4'-P energy: -125.812 bonds (distance) P-C4' energy: -120.767 flat angles C4'-P-C4' energy: -154.132 flat angles P-C4'-P energy: -84.888 tors. eta vs tors. theta energy: -170.664 Dist. restrs. and SS energy: 12.032 (S_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: 63 Temperature: 1.000000 Total energy: -2031.121415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.121415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.457143 (E_RNA) where: Base-Base interactions energy: -1419.607 where: short stacking energy: -598.607 Base-Backbone interact. energy: 0.957 local terms energy: -627.807188 where: bonds (distance) C4'-P energy: -110.672 bonds (distance) P-C4' energy: -119.454 flat angles C4'-P-C4' energy: -139.990 flat angles P-C4'-P energy: -84.233 tors. eta vs tors. theta energy: -173.459 Dist. restrs. and SS energy: 15.336 (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: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -2006.941671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.941671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.804704 (E_RNA) where: Base-Base interactions energy: -1447.001 where: short stacking energy: -557.841 Base-Backbone interact. energy: -0.078 local terms energy: -573.725679 where: bonds (distance) C4'-P energy: -108.598 bonds (distance) P-C4' energy: -105.018 flat angles C4'-P-C4' energy: -119.386 flat angles P-C4'-P energy: -79.259 tors. eta vs tors. theta energy: -161.464 Dist. restrs. and SS energy: 13.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1972.025106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.025106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.784293 (E_RNA) where: Base-Base interactions energy: -1378.597 where: short stacking energy: -566.817 Base-Backbone interact. energy: 1.825 local terms energy: -615.011639 where: bonds (distance) C4'-P energy: -110.422 bonds (distance) P-C4' energy: -122.924 flat angles C4'-P-C4' energy: -130.086 flat angles P-C4'-P energy: -83.901 tors. eta vs tors. theta energy: -167.679 Dist. restrs. and SS energy: 19.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1841.205628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.205628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.409418 (E_RNA) where: Base-Base interactions energy: -1318.884 where: short stacking energy: -541.936 Base-Backbone interact. energy: 1.675 local terms energy: -542.200056 where: bonds (distance) C4'-P energy: -105.492 bonds (distance) P-C4' energy: -107.680 flat angles C4'-P-C4' energy: -116.089 flat angles P-C4'-P energy: -62.411 tors. eta vs tors. theta energy: -150.528 Dist. restrs. and SS energy: 18.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1617.241200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.241200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.882684 (E_RNA) where: Base-Base interactions energy: -1144.040 where: short stacking energy: -464.625 Base-Backbone interact. energy: -1.278 local terms energy: -505.565625 where: bonds (distance) C4'-P energy: -92.215 bonds (distance) P-C4' energy: -108.527 flat angles C4'-P-C4' energy: -114.355 flat angles P-C4'-P energy: -74.573 tors. eta vs tors. theta energy: -115.895 Dist. restrs. and SS energy: 33.641 (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: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1619.115379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.115379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.301498 (E_RNA) where: Base-Base interactions energy: -1159.486 where: short stacking energy: -432.583 Base-Backbone interact. energy: -0.410 local terms energy: -479.405461 where: bonds (distance) C4'-P energy: -103.508 bonds (distance) P-C4' energy: -82.800 flat angles C4'-P-C4' energy: -119.588 flat angles P-C4'-P energy: -64.983 tors. eta vs tors. theta energy: -108.526 Dist. restrs. and SS energy: 20.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1496.456926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.456926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.231386 (E_RNA) where: Base-Base interactions energy: -1050.648 where: short stacking energy: -417.492 Base-Backbone interact. energy: 10.663 local terms energy: -477.246101 where: bonds (distance) C4'-P energy: -117.263 bonds (distance) P-C4' energy: -83.097 flat angles C4'-P-C4' energy: -112.414 flat angles P-C4'-P energy: -67.471 tors. eta vs tors. theta energy: -97.001 Dist. restrs. and SS energy: 20.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1360.577456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.577456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.837158 (E_RNA) where: Base-Base interactions energy: -951.067 where: short stacking energy: -375.876 Base-Backbone interact. energy: -0.254 local terms energy: -450.516162 where: bonds (distance) C4'-P energy: -102.235 bonds (distance) P-C4' energy: -101.770 flat angles C4'-P-C4' energy: -94.846 flat angles P-C4'-P energy: -66.720 tors. eta vs tors. theta energy: -84.946 Dist. restrs. and SS energy: 41.260 (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: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -2175.005537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.005537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.332028 (E_RNA) where: Base-Base interactions energy: -1533.925 where: short stacking energy: -629.762 Base-Backbone interact. energy: -5.150 local terms energy: -651.256507 where: bonds (distance) C4'-P energy: -128.466 bonds (distance) P-C4' energy: -112.881 flat angles C4'-P-C4' energy: -145.183 flat angles P-C4'-P energy: -93.231 tors. eta vs tors. theta energy: -171.496 Dist. restrs. and SS energy: 15.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -2139.351633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.351633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.327460 (E_RNA) where: Base-Base interactions energy: -1488.495 where: short stacking energy: -609.707 Base-Backbone interact. energy: -0.318 local terms energy: -665.514415 where: bonds (distance) C4'-P energy: -123.542 bonds (distance) P-C4' energy: -130.272 flat angles C4'-P-C4' energy: -137.876 flat angles P-C4'-P energy: -98.422 tors. eta vs tors. theta energy: -175.402 Dist. restrs. and SS energy: 14.976 (S_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: 64 Temperature: 1.000000 Total energy: -2088.952273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.952273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.030271 (E_RNA) where: Base-Base interactions energy: -1495.744 where: short stacking energy: -610.944 Base-Backbone interact. energy: 6.646 local terms energy: -613.932268 where: bonds (distance) C4'-P energy: -95.955 bonds (distance) P-C4' energy: -115.816 flat angles C4'-P-C4' energy: -150.184 flat angles P-C4'-P energy: -84.925 tors. eta vs tors. theta energy: -167.051 Dist. restrs. and SS energy: 14.078 (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: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1962.638603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.638603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.704854 (E_RNA) where: Base-Base interactions energy: -1351.728 where: short stacking energy: -543.557 Base-Backbone interact. energy: -3.031 local terms energy: -619.946151 where: bonds (distance) C4'-P energy: -122.964 bonds (distance) P-C4' energy: -120.458 flat angles C4'-P-C4' energy: -132.091 flat angles P-C4'-P energy: -86.323 tors. eta vs tors. theta energy: -158.110 Dist. restrs. and SS energy: 12.066 (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: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1942.213297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.213297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.558249 (E_RNA) where: Base-Base interactions energy: -1349.610 where: short stacking energy: -574.473 Base-Backbone interact. energy: -2.582 local terms energy: -612.366282 where: bonds (distance) C4'-P energy: -108.951 bonds (distance) P-C4' energy: -118.002 flat angles C4'-P-C4' energy: -121.276 flat angles P-C4'-P energy: -93.731 tors. eta vs tors. theta energy: -170.406 Dist. restrs. and SS energy: 22.345 (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: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1837.965551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.965551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.500242 (E_RNA) where: Base-Base interactions energy: -1311.681 where: short stacking energy: -486.307 Base-Backbone interact. energy: 1.412 local terms energy: -548.230913 where: bonds (distance) C4'-P energy: -106.624 bonds (distance) P-C4' energy: -100.484 flat angles C4'-P-C4' energy: -122.649 flat angles P-C4'-P energy: -76.251 tors. eta vs tors. theta energy: -142.222 Dist. restrs. and SS energy: 20.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1623.978399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.978399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.771172 (E_RNA) where: Base-Base interactions energy: -1134.233 where: short stacking energy: -447.226 Base-Backbone interact. energy: 1.725 local terms energy: -513.264013 where: bonds (distance) C4'-P energy: -86.700 bonds (distance) P-C4' energy: -123.191 flat angles C4'-P-C4' energy: -120.513 flat angles P-C4'-P energy: -69.010 tors. eta vs tors. theta energy: -113.850 Dist. restrs. and SS energy: 21.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1592.740878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.740878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.845583 (E_RNA) where: Base-Base interactions energy: -1128.041 where: short stacking energy: -441.416 Base-Backbone interact. energy: -1.564 local terms energy: -487.240796 where: bonds (distance) C4'-P energy: -98.562 bonds (distance) P-C4' energy: -99.826 flat angles C4'-P-C4' energy: -119.127 flat angles P-C4'-P energy: -53.773 tors. eta vs tors. theta energy: -115.953 Dist. restrs. and SS energy: 24.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1464.367323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.367323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.592537 (E_RNA) where: Base-Base interactions energy: -1027.435 where: short stacking energy: -414.369 Base-Backbone interact. energy: -0.858 local terms energy: -474.299240 where: bonds (distance) C4'-P energy: -98.968 bonds (distance) P-C4' energy: -107.975 flat angles C4'-P-C4' energy: -111.758 flat angles P-C4'-P energy: -57.367 tors. eta vs tors. theta energy: -98.231 Dist. restrs. and SS energy: 38.225 (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: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1350.494197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.494197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.248062 (E_RNA) where: Base-Base interactions energy: -951.889 where: short stacking energy: -369.311 Base-Backbone interact. energy: -2.970 local terms energy: -428.389063 where: bonds (distance) C4'-P energy: -120.559 bonds (distance) P-C4' energy: -87.775 flat angles C4'-P-C4' energy: -96.181 flat angles P-C4'-P energy: -49.008 tors. eta vs tors. theta energy: -74.865 Dist. restrs. and SS energy: 32.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -2177.144626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.144626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.339244 (E_RNA) where: Base-Base interactions energy: -1550.299 where: short stacking energy: -634.073 Base-Backbone interact. energy: 1.449 local terms energy: -643.489735 where: bonds (distance) C4'-P energy: -123.890 bonds (distance) P-C4' energy: -120.687 flat angles C4'-P-C4' energy: -129.645 flat angles P-C4'-P energy: -90.077 tors. eta vs tors. theta energy: -179.191 Dist. restrs. and SS energy: 15.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -2140.626521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.626521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.698148 (E_RNA) where: Base-Base interactions energy: -1508.416 where: short stacking energy: -611.659 Base-Backbone interact. energy: 0.914 local terms energy: -643.195914 where: bonds (distance) C4'-P energy: -124.114 bonds (distance) P-C4' energy: -124.188 flat angles C4'-P-C4' energy: -130.406 flat angles P-C4'-P energy: -89.462 tors. eta vs tors. theta energy: -175.026 Dist. restrs. and SS energy: 10.072 (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: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -2082.272470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.272470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.169026 (E_RNA) where: Base-Base interactions energy: -1478.735 where: short stacking energy: -587.330 Base-Backbone interact. energy: -1.335 local terms energy: -614.098252 where: bonds (distance) C4'-P energy: -114.275 bonds (distance) P-C4' energy: -126.426 flat angles C4'-P-C4' energy: -137.314 flat angles P-C4'-P energy: -81.890 tors. eta vs tors. theta energy: -154.193 Dist. restrs. and SS energy: 11.897 (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: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1946.275701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.275701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.743314 (E_RNA) where: Base-Base interactions energy: -1404.632 where: short stacking energy: -573.496 Base-Backbone interact. energy: -2.297 local terms energy: -551.813906 where: bonds (distance) C4'-P energy: -95.467 bonds (distance) P-C4' energy: -95.195 flat angles C4'-P-C4' energy: -126.200 flat angles P-C4'-P energy: -82.049 tors. eta vs tors. theta energy: -152.903 Dist. restrs. and SS energy: 12.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1973.326806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.326806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.399631 (E_RNA) where: Base-Base interactions energy: -1385.224 where: short stacking energy: -557.062 Base-Backbone interact. energy: -0.399 local terms energy: -599.776909 where: bonds (distance) C4'-P energy: -106.306 bonds (distance) P-C4' energy: -117.760 flat angles C4'-P-C4' energy: -125.357 flat angles P-C4'-P energy: -90.539 tors. eta vs tors. theta energy: -159.815 Dist. restrs. and SS energy: 12.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1884.696438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.696438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.077642 (E_RNA) where: Base-Base interactions energy: -1346.333 where: short stacking energy: -526.120 Base-Backbone interact. energy: -3.037 local terms energy: -553.708430 where: bonds (distance) C4'-P energy: -104.314 bonds (distance) P-C4' energy: -104.715 flat angles C4'-P-C4' energy: -107.414 flat angles P-C4'-P energy: -84.470 tors. eta vs tors. theta energy: -152.795 Dist. restrs. and SS energy: 18.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1662.571096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.571096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.777918 (E_RNA) where: Base-Base interactions energy: -1176.044 where: short stacking energy: -459.241 Base-Backbone interact. energy: 2.744 local terms energy: -519.477990 where: bonds (distance) C4'-P energy: -99.664 bonds (distance) P-C4' energy: -106.920 flat angles C4'-P-C4' energy: -124.720 flat angles P-C4'-P energy: -65.905 tors. eta vs tors. theta energy: -122.269 Dist. restrs. and SS energy: 30.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1615.956160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.956160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.430572 (E_RNA) where: Base-Base interactions energy: -1132.176 where: short stacking energy: -426.185 Base-Backbone interact. energy: 3.457 local terms energy: -511.710904 where: bonds (distance) C4'-P energy: -110.895 bonds (distance) P-C4' energy: -104.640 flat angles C4'-P-C4' energy: -113.423 flat angles P-C4'-P energy: -80.271 tors. eta vs tors. theta energy: -102.481 Dist. restrs. and SS energy: 24.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1496.768007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.768007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.824370 (E_RNA) where: Base-Base interactions energy: -1057.155 where: short stacking energy: -416.141 Base-Backbone interact. energy: -4.291 local terms energy: -469.377970 where: bonds (distance) C4'-P energy: -105.798 bonds (distance) P-C4' energy: -80.407 flat angles C4'-P-C4' energy: -104.582 flat angles P-C4'-P energy: -68.911 tors. eta vs tors. theta energy: -109.680 Dist. restrs. and SS energy: 34.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1340.082387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.082387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.331225 (E_RNA) where: Base-Base interactions energy: -948.665 where: short stacking energy: -383.865 Base-Backbone interact. energy: 1.483 local terms energy: -427.149106 where: bonds (distance) C4'-P energy: -101.661 bonds (distance) P-C4' energy: -89.859 flat angles C4'-P-C4' energy: -75.919 flat angles P-C4'-P energy: -69.268 tors. eta vs tors. theta energy: -90.443 Dist. restrs. and SS energy: 34.249 (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: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -2181.988003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.988003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.985299 (E_RNA) where: Base-Base interactions energy: -1531.527 where: short stacking energy: -635.732 Base-Backbone interact. energy: -5.913 local terms energy: -655.545106 where: bonds (distance) C4'-P energy: -111.340 bonds (distance) P-C4' energy: -122.287 flat angles C4'-P-C4' energy: -143.455 flat angles P-C4'-P energy: -98.642 tors. eta vs tors. theta energy: -179.822 Dist. restrs. and SS energy: 10.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -2117.215215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.215215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.955201 (E_RNA) where: Base-Base interactions energy: -1509.934 where: short stacking energy: -602.410 Base-Backbone interact. energy: -0.007 local terms energy: -623.015017 where: bonds (distance) C4'-P energy: -115.161 bonds (distance) P-C4' energy: -129.989 flat angles C4'-P-C4' energy: -124.711 flat angles P-C4'-P energy: -73.284 tors. eta vs tors. theta energy: -179.870 Dist. restrs. and SS energy: 15.740 (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: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -2067.449293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.449293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.526929 (E_RNA) where: Base-Base interactions energy: -1449.327 where: short stacking energy: -589.148 Base-Backbone interact. energy: -4.385 local terms energy: -623.814622 where: bonds (distance) C4'-P energy: -126.027 bonds (distance) P-C4' energy: -104.364 flat angles C4'-P-C4' energy: -137.374 flat angles P-C4'-P energy: -94.293 tors. eta vs tors. theta energy: -161.756 Dist. restrs. and SS energy: 10.078 (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: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1931.748848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.748848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.356743 (E_RNA) where: Base-Base interactions energy: -1354.549 where: short stacking energy: -557.735 Base-Backbone interact. energy: -2.094 local terms energy: -584.714057 where: bonds (distance) C4'-P energy: -121.901 bonds (distance) P-C4' energy: -96.238 flat angles C4'-P-C4' energy: -121.409 flat angles P-C4'-P energy: -85.990 tors. eta vs tors. theta energy: -159.177 Dist. restrs. and SS energy: 9.608 (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: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1945.898758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.898758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.088143 (E_RNA) where: Base-Base interactions energy: -1367.607 where: short stacking energy: -545.254 Base-Backbone interact. energy: -0.541 local terms energy: -591.940207 where: bonds (distance) C4'-P energy: -95.396 bonds (distance) P-C4' energy: -123.544 flat angles C4'-P-C4' energy: -128.483 flat angles P-C4'-P energy: -84.368 tors. eta vs tors. theta energy: -160.149 Dist. restrs. and SS energy: 14.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1855.028177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.028177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.784027 (E_RNA) where: Base-Base interactions energy: -1303.676 where: short stacking energy: -533.589 Base-Backbone interact. energy: -4.353 local terms energy: -573.754653 where: bonds (distance) C4'-P energy: -112.291 bonds (distance) P-C4' energy: -116.924 flat angles C4'-P-C4' energy: -117.080 flat angles P-C4'-P energy: -78.443 tors. eta vs tors. theta energy: -149.018 Dist. restrs. and SS energy: 26.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1692.845454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.845454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.916492 (E_RNA) where: Base-Base interactions energy: -1182.095 where: short stacking energy: -455.106 Base-Backbone interact. energy: -4.764 local terms energy: -533.056983 where: bonds (distance) C4'-P energy: -113.858 bonds (distance) P-C4' energy: -110.593 flat angles C4'-P-C4' energy: -118.293 flat angles P-C4'-P energy: -65.776 tors. eta vs tors. theta energy: -124.537 Dist. restrs. and SS energy: 27.071 (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: 66 Temperature: 1.250000 Total energy: -1606.729896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.729896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.098582 (E_RNA) where: Base-Base interactions energy: -1139.642 where: short stacking energy: -443.899 Base-Backbone interact. energy: -1.173 local terms energy: -484.284214 where: bonds (distance) C4'-P energy: -107.943 bonds (distance) P-C4' energy: -84.368 flat angles C4'-P-C4' energy: -103.035 flat angles P-C4'-P energy: -63.920 tors. eta vs tors. theta energy: -125.018 Dist. restrs. and SS energy: 18.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1486.053134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.053134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.664212 (E_RNA) where: Base-Base interactions energy: -1037.269 where: short stacking energy: -423.471 Base-Backbone interact. energy: 1.888 local terms energy: -482.283457 where: bonds (distance) C4'-P energy: -105.226 bonds (distance) P-C4' energy: -95.286 flat angles C4'-P-C4' energy: -101.650 flat angles P-C4'-P energy: -73.460 tors. eta vs tors. theta energy: -106.661 Dist. restrs. and SS energy: 31.611 (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: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1309.452737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.452737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.450221 (E_RNA) where: Base-Base interactions energy: -902.458 where: short stacking energy: -354.590 Base-Backbone interact. energy: 0.207 local terms energy: -442.198992 where: bonds (distance) C4'-P energy: -105.828 bonds (distance) P-C4' energy: -100.948 flat angles C4'-P-C4' energy: -91.961 flat angles P-C4'-P energy: -58.553 tors. eta vs tors. theta energy: -84.909 Dist. restrs. and SS energy: 34.997 (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: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -2203.873084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.873084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.572837 (E_RNA) where: Base-Base interactions energy: -1545.191 where: short stacking energy: -610.664 Base-Backbone interact. energy: 1.819 local terms energy: -671.201379 where: bonds (distance) C4'-P energy: -120.714 bonds (distance) P-C4' energy: -127.981 flat angles C4'-P-C4' energy: -148.557 flat angles P-C4'-P energy: -90.401 tors. eta vs tors. theta energy: -183.548 Dist. restrs. and SS energy: 10.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -2110.625861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.625861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.988046 (E_RNA) where: Base-Base interactions energy: -1487.822 where: short stacking energy: -611.121 Base-Backbone interact. energy: -2.510 local terms energy: -637.655586 where: bonds (distance) C4'-P energy: -108.279 bonds (distance) P-C4' energy: -128.311 flat angles C4'-P-C4' energy: -139.988 flat angles P-C4'-P energy: -92.645 tors. eta vs tors. theta energy: -168.433 Dist. restrs. and SS energy: 17.362 (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: 67 Temperature: 1.000000 Total energy: -2131.072866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.072866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.614691 (E_RNA) where: Base-Base interactions energy: -1539.910 where: short stacking energy: -611.219 Base-Backbone interact. energy: 3.023 local terms energy: -604.727843 where: bonds (distance) C4'-P energy: -108.216 bonds (distance) P-C4' energy: -117.707 flat angles C4'-P-C4' energy: -123.350 flat angles P-C4'-P energy: -82.984 tors. eta vs tors. theta energy: -172.471 Dist. restrs. and SS energy: 10.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1977.590142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.590142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.041808 (E_RNA) where: Base-Base interactions energy: -1355.281 where: short stacking energy: -531.060 Base-Backbone interact. energy: -4.363 local terms energy: -628.397373 where: bonds (distance) C4'-P energy: -113.923 bonds (distance) P-C4' energy: -120.982 flat angles C4'-P-C4' energy: -136.461 flat angles P-C4'-P energy: -90.881 tors. eta vs tors. theta energy: -166.151 Dist. restrs. and SS energy: 10.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1901.640850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.640850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.619757 (E_RNA) where: Base-Base interactions energy: -1336.930 where: short stacking energy: -540.078 Base-Backbone interact. energy: -2.299 local terms energy: -578.390482 where: bonds (distance) C4'-P energy: -111.179 bonds (distance) P-C4' energy: -108.420 flat angles C4'-P-C4' energy: -129.029 flat angles P-C4'-P energy: -82.398 tors. eta vs tors. theta energy: -147.365 Dist. restrs. and SS energy: 15.979 (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: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1853.585311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.585311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.588800 (E_RNA) where: Base-Base interactions energy: -1306.256 where: short stacking energy: -534.933 Base-Backbone interact. energy: -2.946 local terms energy: -572.386741 where: bonds (distance) C4'-P energy: -122.589 bonds (distance) P-C4' energy: -111.118 flat angles C4'-P-C4' energy: -120.377 flat angles P-C4'-P energy: -76.376 tors. eta vs tors. theta energy: -141.927 Dist. restrs. and SS energy: 28.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1635.892889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.892889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.325703 (E_RNA) where: Base-Base interactions energy: -1161.827 where: short stacking energy: -430.947 Base-Backbone interact. energy: -2.956 local terms energy: -494.542667 where: bonds (distance) C4'-P energy: -111.435 bonds (distance) P-C4' energy: -95.581 flat angles C4'-P-C4' energy: -112.228 flat angles P-C4'-P energy: -52.824 tors. eta vs tors. theta energy: -122.474 Dist. restrs. and SS energy: 23.433 (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: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1556.972989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.972989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.717998 (E_RNA) where: Base-Base interactions energy: -1062.969 where: short stacking energy: -408.011 Base-Backbone interact. energy: 2.198 local terms energy: -516.947095 where: bonds (distance) C4'-P energy: -110.610 bonds (distance) P-C4' energy: -110.229 flat angles C4'-P-C4' energy: -117.144 flat angles P-C4'-P energy: -80.769 tors. eta vs tors. theta energy: -98.195 Dist. restrs. and SS energy: 20.745 (S_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: 67 Temperature: 1.300000 Total energy: -1449.918666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.918666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.513637 (E_RNA) where: Base-Base interactions energy: -1019.033 where: short stacking energy: -423.626 Base-Backbone interact. energy: -2.267 local terms energy: -479.214186 where: bonds (distance) C4'-P energy: -100.462 bonds (distance) P-C4' energy: -107.900 flat angles C4'-P-C4' energy: -94.805 flat angles P-C4'-P energy: -69.989 tors. eta vs tors. theta energy: -106.058 Dist. restrs. and SS energy: 50.595 (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: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1347.785031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.785031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.099536 (E_RNA) where: Base-Base interactions energy: -934.838 where: short stacking energy: -363.900 Base-Backbone interact. energy: -3.014 local terms energy: -455.247389 where: bonds (distance) C4'-P energy: -97.482 bonds (distance) P-C4' energy: -96.903 flat angles C4'-P-C4' energy: -102.536 flat angles P-C4'-P energy: -68.444 tors. eta vs tors. theta energy: -89.883 Dist. restrs. and SS energy: 45.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -2188.209484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.209484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.156243 (E_RNA) where: Base-Base interactions energy: -1538.157 where: short stacking energy: -631.762 Base-Backbone interact. energy: -5.264 local terms energy: -655.735541 where: bonds (distance) C4'-P energy: -121.648 bonds (distance) P-C4' energy: -133.853 flat angles C4'-P-C4' energy: -139.206 flat angles P-C4'-P energy: -84.682 tors. eta vs tors. theta energy: -176.347 Dist. restrs. and SS energy: 10.947 (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: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -2115.736326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.736326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.383090 (E_RNA) where: Base-Base interactions energy: -1493.329 where: short stacking energy: -595.666 Base-Backbone interact. energy: -4.060 local terms energy: -631.993549 where: bonds (distance) C4'-P energy: -123.296 bonds (distance) P-C4' energy: -117.404 flat angles C4'-P-C4' energy: -138.649 flat angles P-C4'-P energy: -90.652 tors. eta vs tors. theta energy: -161.992 Dist. restrs. and SS energy: 13.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -2098.834406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.834406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.026079 (E_RNA) where: Base-Base interactions energy: -1485.624 where: short stacking energy: -605.308 Base-Backbone interact. energy: -0.885 local terms energy: -624.517444 where: bonds (distance) C4'-P energy: -115.162 bonds (distance) P-C4' energy: -123.126 flat angles C4'-P-C4' energy: -129.289 flat angles P-C4'-P energy: -86.643 tors. eta vs tors. theta energy: -170.297 Dist. restrs. and SS energy: 12.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1999.451681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.451681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.066626 (E_RNA) where: Base-Base interactions energy: -1413.585 where: short stacking energy: -549.702 Base-Backbone interact. energy: -0.710 local terms energy: -596.771490 where: bonds (distance) C4'-P energy: -124.783 bonds (distance) P-C4' energy: -102.669 flat angles C4'-P-C4' energy: -133.411 flat angles P-C4'-P energy: -73.704 tors. eta vs tors. theta energy: -162.204 Dist. restrs. and SS energy: 11.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1918.625634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.625634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.173797 (E_RNA) where: Base-Base interactions energy: -1350.225 where: short stacking energy: -556.245 Base-Backbone interact. energy: -0.423 local terms energy: -581.525893 where: bonds (distance) C4'-P energy: -116.864 bonds (distance) P-C4' energy: -115.676 flat angles C4'-P-C4' energy: -118.647 flat angles P-C4'-P energy: -74.656 tors. eta vs tors. theta energy: -155.683 Dist. restrs. and SS energy: 13.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1867.363825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.363825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.404142 (E_RNA) where: Base-Base interactions energy: -1319.892 where: short stacking energy: -534.104 Base-Backbone interact. energy: 0.422 local terms energy: -567.933395 where: bonds (distance) C4'-P energy: -113.588 bonds (distance) P-C4' energy: -118.474 flat angles C4'-P-C4' energy: -112.109 flat angles P-C4'-P energy: -81.264 tors. eta vs tors. theta energy: -142.499 Dist. restrs. and SS energy: 20.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1647.535702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.535702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.469837 (E_RNA) where: Base-Base interactions energy: -1201.175 where: short stacking energy: -467.914 Base-Backbone interact. energy: -0.947 local terms energy: -472.347790 where: bonds (distance) C4'-P energy: -102.809 bonds (distance) P-C4' energy: -90.912 flat angles C4'-P-C4' energy: -99.253 flat angles P-C4'-P energy: -63.397 tors. eta vs tors. theta energy: -115.976 Dist. restrs. and SS energy: 26.934 (S_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: 68 Temperature: 1.250000 Total energy: -1575.007742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.007742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.904150 (E_RNA) where: Base-Base interactions energy: -1131.128 where: short stacking energy: -478.975 Base-Backbone interact. energy: 0.372 local terms energy: -474.148054 where: bonds (distance) C4'-P energy: -93.330 bonds (distance) P-C4' energy: -96.439 flat angles C4'-P-C4' energy: -110.980 flat angles P-C4'-P energy: -55.409 tors. eta vs tors. theta energy: -117.992 Dist. restrs. and SS energy: 29.896 (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: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1479.632588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.632588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.592594 (E_RNA) where: Base-Base interactions energy: -1049.411 where: short stacking energy: -432.237 Base-Backbone interact. energy: -4.044 local terms energy: -459.138399 where: bonds (distance) C4'-P energy: -92.862 bonds (distance) P-C4' energy: -95.242 flat angles C4'-P-C4' energy: -103.295 flat angles P-C4'-P energy: -59.446 tors. eta vs tors. theta energy: -108.294 Dist. restrs. and SS energy: 32.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1344.530587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.530587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.465300 (E_RNA) where: Base-Base interactions energy: -976.602 where: short stacking energy: -394.649 Base-Backbone interact. energy: 1.788 local terms energy: -416.651544 where: bonds (distance) C4'-P energy: -92.289 bonds (distance) P-C4' energy: -90.422 flat angles C4'-P-C4' energy: -111.409 flat angles P-C4'-P energy: -38.131 tors. eta vs tors. theta energy: -84.402 Dist. restrs. and SS energy: 46.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -2168.528053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.528053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.958475 (E_RNA) where: Base-Base interactions energy: -1526.008 where: short stacking energy: -595.476 Base-Backbone interact. energy: -1.720 local terms energy: -653.229996 where: bonds (distance) C4'-P energy: -112.289 bonds (distance) P-C4' energy: -126.857 flat angles C4'-P-C4' energy: -133.688 flat angles P-C4'-P energy: -103.583 tors. eta vs tors. theta energy: -176.812 Dist. restrs. and SS energy: 12.430 (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: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -2120.878845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.878845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.863482 (E_RNA) where: Base-Base interactions energy: -1506.818 where: short stacking energy: -606.765 Base-Backbone interact. energy: -1.184 local terms energy: -624.861555 where: bonds (distance) C4'-P energy: -132.050 bonds (distance) P-C4' energy: -112.018 flat angles C4'-P-C4' energy: -126.168 flat angles P-C4'-P energy: -87.716 tors. eta vs tors. theta energy: -166.910 Dist. restrs. and SS energy: 11.985 (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: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -2115.339385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.339385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.463226 (E_RNA) where: Base-Base interactions energy: -1468.178 where: short stacking energy: -599.657 Base-Backbone interact. energy: -3.719 local terms energy: -661.566077 where: bonds (distance) C4'-P energy: -118.969 bonds (distance) P-C4' energy: -123.259 flat angles C4'-P-C4' energy: -141.074 flat angles P-C4'-P energy: -100.562 tors. eta vs tors. theta energy: -177.702 Dist. restrs. and SS energy: 18.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1965.918805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.918805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.100386 (E_RNA) where: Base-Base interactions energy: -1401.857 where: short stacking energy: -556.656 Base-Backbone interact. energy: -2.175 local terms energy: -577.069106 where: bonds (distance) C4'-P energy: -107.799 bonds (distance) P-C4' energy: -106.031 flat angles C4'-P-C4' energy: -127.028 flat angles P-C4'-P energy: -81.667 tors. eta vs tors. theta energy: -154.543 Dist. restrs. and SS energy: 15.182 (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: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1938.022924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.022924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.904068 (E_RNA) where: Base-Base interactions energy: -1341.382 where: short stacking energy: -554.841 Base-Backbone interact. energy: 1.002 local terms energy: -612.523301 where: bonds (distance) C4'-P energy: -118.590 bonds (distance) P-C4' energy: -120.175 flat angles C4'-P-C4' energy: -124.182 flat angles P-C4'-P energy: -90.293 tors. eta vs tors. theta energy: -159.284 Dist. restrs. and SS energy: 14.881 (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: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1830.190670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.190670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.231150 (E_RNA) where: Base-Base interactions energy: -1305.296 where: short stacking energy: -518.929 Base-Backbone interact. energy: 3.621 local terms energy: -553.555292 where: bonds (distance) C4'-P energy: -97.769 bonds (distance) P-C4' energy: -124.301 flat angles C4'-P-C4' energy: -123.054 flat angles P-C4'-P energy: -70.223 tors. eta vs tors. theta energy: -138.208 Dist. restrs. and SS energy: 25.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1652.108282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.108282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.365494 (E_RNA) where: Base-Base interactions energy: -1161.236 where: short stacking energy: -458.153 Base-Backbone interact. energy: -1.772 local terms energy: -513.358111 where: bonds (distance) C4'-P energy: -95.435 bonds (distance) P-C4' energy: -106.878 flat angles C4'-P-C4' energy: -121.246 flat angles P-C4'-P energy: -66.059 tors. eta vs tors. theta energy: -123.740 Dist. restrs. and SS energy: 24.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1613.292193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.292193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.692730 (E_RNA) where: Base-Base interactions energy: -1143.857 where: short stacking energy: -452.872 Base-Backbone interact. energy: -1.083 local terms energy: -494.753559 where: bonds (distance) C4'-P energy: -94.333 bonds (distance) P-C4' energy: -92.559 flat angles C4'-P-C4' energy: -119.465 flat angles P-C4'-P energy: -73.296 tors. eta vs tors. theta energy: -115.101 Dist. restrs. and SS energy: 26.401 (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: 69 Temperature: 1.300000 Total energy: -1532.446917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.446917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.429368 (E_RNA) where: Base-Base interactions energy: -1077.967 where: short stacking energy: -463.783 Base-Backbone interact. energy: 1.803 local terms energy: -507.265982 where: bonds (distance) C4'-P energy: -92.434 bonds (distance) P-C4' energy: -86.302 flat angles C4'-P-C4' energy: -118.453 flat angles P-C4'-P energy: -68.842 tors. eta vs tors. theta energy: -141.235 Dist. restrs. and SS energy: 50.982 (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: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1357.703840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.703840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.907753 (E_RNA) where: Base-Base interactions energy: -951.622 where: short stacking energy: -381.938 Base-Backbone interact. energy: 1.049 local terms energy: -458.334534 where: bonds (distance) C4'-P energy: -103.014 bonds (distance) P-C4' energy: -96.582 flat angles C4'-P-C4' energy: -98.603 flat angles P-C4'-P energy: -59.621 tors. eta vs tors. theta energy: -100.515 Dist. restrs. and SS energy: 51.204 (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: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -2167.881316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.881316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.334878 (E_RNA) where: Base-Base interactions energy: -1536.081 where: short stacking energy: -614.681 Base-Backbone interact. energy: -1.858 local terms energy: -640.395244 where: bonds (distance) C4'-P energy: -120.669 bonds (distance) P-C4' energy: -123.622 flat angles C4'-P-C4' energy: -134.529 flat angles P-C4'-P energy: -87.336 tors. eta vs tors. theta energy: -174.240 Dist. restrs. and SS energy: 10.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -2158.167902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.167902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.970876 (E_RNA) where: Base-Base interactions energy: -1526.910 where: short stacking energy: -623.579 Base-Backbone interact. energy: 2.293 local terms energy: -644.353505 where: bonds (distance) C4'-P energy: -125.481 bonds (distance) P-C4' energy: -125.508 flat angles C4'-P-C4' energy: -138.986 flat angles P-C4'-P energy: -83.162 tors. eta vs tors. theta energy: -171.216 Dist. restrs. and SS energy: 10.803 (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: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -2089.890799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.890799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.574684 (E_RNA) where: Base-Base interactions energy: -1468.094 where: short stacking energy: -590.331 Base-Backbone interact. energy: -4.381 local terms energy: -633.099420 where: bonds (distance) C4'-P energy: -120.699 bonds (distance) P-C4' energy: -105.246 flat angles C4'-P-C4' energy: -137.370 flat angles P-C4'-P energy: -96.987 tors. eta vs tors. theta energy: -172.799 Dist. restrs. and SS energy: 15.684 (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: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1937.333446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.333446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.910638 (E_RNA) where: Base-Base interactions energy: -1348.806 where: short stacking energy: -567.161 Base-Backbone interact. energy: -3.711 local terms energy: -604.393365 where: bonds (distance) C4'-P energy: -109.788 bonds (distance) P-C4' energy: -127.654 flat angles C4'-P-C4' energy: -132.307 flat angles P-C4'-P energy: -79.345 tors. eta vs tors. theta energy: -155.298 Dist. restrs. and SS energy: 19.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1919.521925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.521925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.120508 (E_RNA) where: Base-Base interactions energy: -1360.041 where: short stacking energy: -559.173 Base-Backbone interact. energy: -2.925 local terms energy: -572.154538 where: bonds (distance) C4'-P energy: -106.725 bonds (distance) P-C4' energy: -119.384 flat angles C4'-P-C4' energy: -120.469 flat angles P-C4'-P energy: -65.705 tors. eta vs tors. theta energy: -159.872 Dist. restrs. and SS energy: 15.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1827.916300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.916300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.396569 (E_RNA) where: Base-Base interactions energy: -1279.419 where: short stacking energy: -502.301 Base-Backbone interact. energy: 2.850 local terms energy: -569.827124 where: bonds (distance) C4'-P energy: -113.098 bonds (distance) P-C4' energy: -103.953 flat angles C4'-P-C4' energy: -130.739 flat angles P-C4'-P energy: -85.470 tors. eta vs tors. theta energy: -136.567 Dist. restrs. and SS energy: 18.480 (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: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1719.563279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.563279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.949444 (E_RNA) where: Base-Base interactions energy: -1225.645 where: short stacking energy: -482.862 Base-Backbone interact. energy: 0.164 local terms energy: -512.469035 where: bonds (distance) C4'-P energy: -101.148 bonds (distance) P-C4' energy: -102.201 flat angles C4'-P-C4' energy: -108.398 flat angles P-C4'-P energy: -66.728 tors. eta vs tors. theta energy: -133.993 Dist. restrs. and SS energy: 18.386 (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: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1626.879317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.879317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.835869 (E_RNA) where: Base-Base interactions energy: -1128.737 where: short stacking energy: -444.260 Base-Backbone interact. energy: -1.297 local terms energy: -518.801293 where: bonds (distance) C4'-P energy: -111.677 bonds (distance) P-C4' energy: -102.845 flat angles C4'-P-C4' energy: -107.316 flat angles P-C4'-P energy: -68.123 tors. eta vs tors. theta energy: -128.840 Dist. restrs. and SS energy: 21.957 (S_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: 70 Temperature: 1.300000 Total energy: -1493.987827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.987827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.626418 (E_RNA) where: Base-Base interactions energy: -1055.803 where: short stacking energy: -417.838 Base-Backbone interact. energy: 1.853 local terms energy: -481.676904 where: bonds (distance) C4'-P energy: -102.841 bonds (distance) P-C4' energy: -108.197 flat angles C4'-P-C4' energy: -104.159 flat angles P-C4'-P energy: -51.681 tors. eta vs tors. theta energy: -114.798 Dist. restrs. and SS energy: 41.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1323.079124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.079124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.449266 (E_RNA) where: Base-Base interactions energy: -917.310 where: short stacking energy: -356.339 Base-Backbone interact. energy: 0.526 local terms energy: -443.664963 where: bonds (distance) C4'-P energy: -91.080 bonds (distance) P-C4' energy: -111.202 flat angles C4'-P-C4' energy: -103.398 flat angles P-C4'-P energy: -52.338 tors. eta vs tors. theta energy: -85.648 Dist. restrs. and SS energy: 37.370 (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: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -2189.280509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.280509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.994097 (E_RNA) where: Base-Base interactions energy: -1541.665 where: short stacking energy: -631.064 Base-Backbone interact. energy: -2.309 local terms energy: -660.019584 where: bonds (distance) C4'-P energy: -118.300 bonds (distance) P-C4' energy: -122.845 flat angles C4'-P-C4' energy: -142.024 flat angles P-C4'-P energy: -91.594 tors. eta vs tors. theta energy: -185.256 Dist. restrs. and SS energy: 14.714 (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: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -2174.309938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.309938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.707329 (E_RNA) where: Base-Base interactions energy: -1537.938 where: short stacking energy: -612.451 Base-Backbone interact. energy: -1.463 local terms energy: -647.305969 where: bonds (distance) C4'-P energy: -108.913 bonds (distance) P-C4' energy: -119.937 flat angles C4'-P-C4' energy: -145.878 flat angles P-C4'-P energy: -104.993 tors. eta vs tors. theta energy: -167.585 Dist. restrs. and SS energy: 12.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -2064.634425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.634425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.885664 (E_RNA) where: Base-Base interactions energy: -1439.849 where: short stacking energy: -599.969 Base-Backbone interact. energy: -2.434 local terms energy: -639.602687 where: bonds (distance) C4'-P energy: -109.731 bonds (distance) P-C4' energy: -129.034 flat angles C4'-P-C4' energy: -142.828 flat angles P-C4'-P energy: -90.258 tors. eta vs tors. theta energy: -167.752 Dist. restrs. and SS energy: 17.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1970.113236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.113236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.173512 (E_RNA) where: Base-Base interactions energy: -1371.125 where: short stacking energy: -548.039 Base-Backbone interact. energy: -2.224 local terms energy: -610.824714 where: bonds (distance) C4'-P energy: -115.474 bonds (distance) P-C4' energy: -126.960 flat angles C4'-P-C4' energy: -130.667 flat angles P-C4'-P energy: -88.535 tors. eta vs tors. theta energy: -149.189 Dist. restrs. and SS energy: 14.060 (S_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: 71 Temperature: 1.100000 Total energy: -1927.802783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.802783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.255521 (E_RNA) where: Base-Base interactions energy: -1365.396 where: short stacking energy: -543.791 Base-Backbone interact. energy: -2.783 local terms energy: -574.076373 where: bonds (distance) C4'-P energy: -123.673 bonds (distance) P-C4' energy: -113.252 flat angles C4'-P-C4' energy: -112.535 flat angles P-C4'-P energy: -75.244 tors. eta vs tors. theta energy: -149.372 Dist. restrs. and SS energy: 14.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1830.809464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.809464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.451935 (E_RNA) where: Base-Base interactions energy: -1285.947 where: short stacking energy: -506.740 Base-Backbone interact. energy: 2.858 local terms energy: -567.362983 where: bonds (distance) C4'-P energy: -92.887 bonds (distance) P-C4' energy: -122.053 flat angles C4'-P-C4' energy: -127.857 flat angles P-C4'-P energy: -83.933 tors. eta vs tors. theta energy: -140.634 Dist. restrs. and SS energy: 19.642 (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: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1698.592954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.592954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.405872 (E_RNA) where: Base-Base interactions energy: -1221.496 where: short stacking energy: -490.347 Base-Backbone interact. energy: -1.142 local terms energy: -497.768366 where: bonds (distance) C4'-P energy: -91.580 bonds (distance) P-C4' energy: -92.862 flat angles C4'-P-C4' energy: -118.071 flat angles P-C4'-P energy: -62.477 tors. eta vs tors. theta energy: -132.779 Dist. restrs. and SS energy: 21.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1576.228247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.228247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.482802 (E_RNA) where: Base-Base interactions energy: -1121.516 where: short stacking energy: -442.559 Base-Backbone interact. energy: -0.345 local terms energy: -484.621835 where: bonds (distance) C4'-P energy: -97.859 bonds (distance) P-C4' energy: -69.900 flat angles C4'-P-C4' energy: -121.420 flat angles P-C4'-P energy: -70.458 tors. eta vs tors. theta energy: -124.985 Dist. restrs. and SS energy: 30.255 (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: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1565.327920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.327920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.914787 (E_RNA) where: Base-Base interactions energy: -1122.403 where: short stacking energy: -453.998 Base-Backbone interact. energy: -4.027 local terms energy: -468.484549 where: bonds (distance) C4'-P energy: -91.763 bonds (distance) P-C4' energy: -99.142 flat angles C4'-P-C4' energy: -107.941 flat angles P-C4'-P energy: -46.626 tors. eta vs tors. theta energy: -123.013 Dist. restrs. and SS energy: 29.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1299.866509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.866509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.440592 (E_RNA) where: Base-Base interactions energy: -933.226 where: short stacking energy: -385.683 Base-Backbone interact. energy: -1.203 local terms energy: -403.011681 where: bonds (distance) C4'-P energy: -83.820 bonds (distance) P-C4' energy: -75.486 flat angles C4'-P-C4' energy: -109.524 flat angles P-C4'-P energy: -62.794 tors. eta vs tors. theta energy: -71.387 Dist. restrs. and SS energy: 37.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -2203.208153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.208153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.465144 (E_RNA) where: Base-Base interactions energy: -1546.031 where: short stacking energy: -651.610 Base-Backbone interact. energy: -1.703 local terms energy: -668.731408 where: bonds (distance) C4'-P energy: -126.490 bonds (distance) P-C4' energy: -121.907 flat angles C4'-P-C4' energy: -151.481 flat angles P-C4'-P energy: -86.396 tors. eta vs tors. theta energy: -182.456 Dist. restrs. and SS energy: 13.257 (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: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -2170.275193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.275193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.263502 (E_RNA) where: Base-Base interactions energy: -1525.254 where: short stacking energy: -607.385 Base-Backbone interact. energy: -1.049 local terms energy: -655.960420 where: bonds (distance) C4'-P energy: -129.363 bonds (distance) P-C4' energy: -115.877 flat angles C4'-P-C4' energy: -134.690 flat angles P-C4'-P energy: -100.053 tors. eta vs tors. theta energy: -175.978 Dist. restrs. and SS energy: 11.988 (S_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: 72 Temperature: 1.000000 Total energy: -2088.394029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.394029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.713882 (E_RNA) where: Base-Base interactions energy: -1473.254 where: short stacking energy: -605.954 Base-Backbone interact. energy: -4.027 local terms energy: -628.433297 where: bonds (distance) C4'-P energy: -116.292 bonds (distance) P-C4' energy: -111.581 flat angles C4'-P-C4' energy: -138.848 flat angles P-C4'-P energy: -87.911 tors. eta vs tors. theta energy: -173.801 Dist. restrs. and SS energy: 17.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1977.964065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.964065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.288259 (E_RNA) where: Base-Base interactions energy: -1392.167 where: short stacking energy: -564.360 Base-Backbone interact. energy: 0.987 local terms energy: -602.109183 where: bonds (distance) C4'-P energy: -105.584 bonds (distance) P-C4' energy: -104.924 flat angles C4'-P-C4' energy: -141.994 flat angles P-C4'-P energy: -88.199 tors. eta vs tors. theta energy: -161.409 Dist. restrs. and SS energy: 15.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1940.665203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.665203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.577477 (E_RNA) where: Base-Base interactions energy: -1372.219 where: short stacking energy: -558.249 Base-Backbone interact. energy: 2.100 local terms energy: -593.458038 where: bonds (distance) C4'-P energy: -102.655 bonds (distance) P-C4' energy: -113.619 flat angles C4'-P-C4' energy: -120.847 flat angles P-C4'-P energy: -85.104 tors. eta vs tors. theta energy: -171.234 Dist. restrs. and SS energy: 22.912 (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: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1850.947203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.947203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.442029 (E_RNA) where: Base-Base interactions energy: -1340.534 where: short stacking energy: -525.455 Base-Backbone interact. energy: 5.717 local terms energy: -536.625376 where: bonds (distance) C4'-P energy: -111.871 bonds (distance) P-C4' energy: -108.650 flat angles C4'-P-C4' energy: -114.650 flat angles P-C4'-P energy: -67.849 tors. eta vs tors. theta energy: -133.605 Dist. restrs. and SS energy: 20.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1682.415676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.415676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.287779 (E_RNA) where: Base-Base interactions energy: -1171.739 where: short stacking energy: -470.671 Base-Backbone interact. energy: -3.809 local terms energy: -527.740274 where: bonds (distance) C4'-P energy: -92.748 bonds (distance) P-C4' energy: -110.456 flat angles C4'-P-C4' energy: -116.110 flat angles P-C4'-P energy: -75.846 tors. eta vs tors. theta energy: -132.581 Dist. restrs. and SS energy: 20.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1581.731406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.731406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.754551 (E_RNA) where: Base-Base interactions energy: -1098.385 where: short stacking energy: -447.795 Base-Backbone interact. energy: -0.591 local terms energy: -511.779238 where: bonds (distance) C4'-P energy: -98.310 bonds (distance) P-C4' energy: -98.313 flat angles C4'-P-C4' energy: -116.650 flat angles P-C4'-P energy: -78.009 tors. eta vs tors. theta energy: -120.497 Dist. restrs. and SS energy: 29.023 (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: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1565.143763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.143763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.865818 (E_RNA) where: Base-Base interactions energy: -1118.043 where: short stacking energy: -447.518 Base-Backbone interact. energy: 3.430 local terms energy: -471.252890 where: bonds (distance) C4'-P energy: -85.571 bonds (distance) P-C4' energy: -99.339 flat angles C4'-P-C4' energy: -100.362 flat angles P-C4'-P energy: -62.680 tors. eta vs tors. theta energy: -123.301 Dist. restrs. and SS energy: 20.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1320.379128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.379128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.227250 (E_RNA) where: Base-Base interactions energy: -913.508 where: short stacking energy: -351.916 Base-Backbone interact. energy: -3.856 local terms energy: -448.863770 where: bonds (distance) C4'-P energy: -104.028 bonds (distance) P-C4' energy: -100.563 flat angles C4'-P-C4' energy: -91.582 flat angles P-C4'-P energy: -70.235 tors. eta vs tors. theta energy: -82.456 Dist. restrs. and SS energy: 45.848 (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: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -2187.994047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.994047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.374357 (E_RNA) where: Base-Base interactions energy: -1550.483 where: short stacking energy: -618.167 Base-Backbone interact. energy: 1.374 local terms energy: -649.265445 where: bonds (distance) C4'-P energy: -116.859 bonds (distance) P-C4' energy: -135.958 flat angles C4'-P-C4' energy: -126.875 flat angles P-C4'-P energy: -95.011 tors. eta vs tors. theta energy: -174.563 Dist. restrs. and SS energy: 10.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -2172.554926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.554926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.460095 (E_RNA) where: Base-Base interactions energy: -1542.008 where: short stacking energy: -630.082 Base-Backbone interact. energy: -3.099 local terms energy: -639.353503 where: bonds (distance) C4'-P energy: -106.204 bonds (distance) P-C4' energy: -121.549 flat angles C4'-P-C4' energy: -139.676 flat angles P-C4'-P energy: -95.096 tors. eta vs tors. theta energy: -176.828 Dist. restrs. and SS energy: 11.905 (S_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: 73 Temperature: 1.000000 Total energy: -2067.026767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.026767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.525039 (E_RNA) where: Base-Base interactions energy: -1456.805 where: short stacking energy: -590.453 Base-Backbone interact. energy: -0.599 local terms energy: -628.121218 where: bonds (distance) C4'-P energy: -116.403 bonds (distance) P-C4' energy: -122.079 flat angles C4'-P-C4' energy: -134.154 flat angles P-C4'-P energy: -91.528 tors. eta vs tors. theta energy: -163.957 Dist. restrs. and SS energy: 18.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1969.873465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.873465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.660008 (E_RNA) where: Base-Base interactions energy: -1364.405 where: short stacking energy: -552.048 Base-Backbone interact. energy: -1.556 local terms energy: -616.699303 where: bonds (distance) C4'-P energy: -113.944 bonds (distance) P-C4' energy: -117.732 flat angles C4'-P-C4' energy: -139.635 flat angles P-C4'-P energy: -85.575 tors. eta vs tors. theta energy: -159.812 Dist. restrs. and SS energy: 12.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1903.758819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.758819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.551467 (E_RNA) where: Base-Base interactions energy: -1327.101 where: short stacking energy: -517.862 Base-Backbone interact. energy: -1.847 local terms energy: -590.602546 where: bonds (distance) C4'-P energy: -94.283 bonds (distance) P-C4' energy: -121.631 flat angles C4'-P-C4' energy: -137.640 flat angles P-C4'-P energy: -96.043 tors. eta vs tors. theta energy: -141.007 Dist. restrs. and SS energy: 15.793 (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: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1857.774641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.774641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.155287 (E_RNA) where: Base-Base interactions energy: -1330.838 where: short stacking energy: -533.706 Base-Backbone interact. energy: -3.708 local terms energy: -541.609711 where: bonds (distance) C4'-P energy: -101.399 bonds (distance) P-C4' energy: -109.545 flat angles C4'-P-C4' energy: -119.678 flat angles P-C4'-P energy: -77.115 tors. eta vs tors. theta energy: -133.873 Dist. restrs. and SS energy: 18.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1654.586654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.586654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.423116 (E_RNA) where: Base-Base interactions energy: -1159.819 where: short stacking energy: -455.785 Base-Backbone interact. energy: -1.079 local terms energy: -515.525097 where: bonds (distance) C4'-P energy: -99.709 bonds (distance) P-C4' energy: -103.494 flat angles C4'-P-C4' energy: -120.149 flat angles P-C4'-P energy: -66.765 tors. eta vs tors. theta energy: -125.407 Dist. restrs. and SS energy: 21.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1603.013227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.013227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.493397 (E_RNA) where: Base-Base interactions energy: -1136.835 where: short stacking energy: -461.939 Base-Backbone interact. energy: 0.095 local terms energy: -497.753166 where: bonds (distance) C4'-P energy: -92.677 bonds (distance) P-C4' energy: -105.731 flat angles C4'-P-C4' energy: -117.771 flat angles P-C4'-P energy: -65.393 tors. eta vs tors. theta energy: -116.181 Dist. restrs. and SS energy: 31.480 (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: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1558.416668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.416668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.490847 (E_RNA) where: Base-Base interactions energy: -1097.288 where: short stacking energy: -450.746 Base-Backbone interact. energy: 6.351 local terms energy: -486.553919 where: bonds (distance) C4'-P energy: -98.197 bonds (distance) P-C4' energy: -100.355 flat angles C4'-P-C4' energy: -116.060 flat angles P-C4'-P energy: -62.283 tors. eta vs tors. theta energy: -109.659 Dist. restrs. and SS energy: 19.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1436.819812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.819812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.263409 (E_RNA) where: Base-Base interactions energy: -996.708 where: short stacking energy: -408.958 Base-Backbone interact. energy: -0.267 local terms energy: -476.288497 where: bonds (distance) C4'-P energy: -98.649 bonds (distance) P-C4' energy: -107.949 flat angles C4'-P-C4' energy: -105.953 flat angles P-C4'-P energy: -59.482 tors. eta vs tors. theta energy: -104.255 Dist. restrs. and SS energy: 36.444 (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: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -2214.030438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.030438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.450275 (E_RNA) where: Base-Base interactions energy: -1561.096 where: short stacking energy: -650.842 Base-Backbone interact. energy: 2.352 local terms energy: -666.706890 where: bonds (distance) C4'-P energy: -117.857 bonds (distance) P-C4' energy: -133.598 flat angles C4'-P-C4' energy: -140.472 flat angles P-C4'-P energy: -93.874 tors. eta vs tors. theta energy: -180.905 Dist. restrs. and SS energy: 11.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -2140.670557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.670557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.947707 (E_RNA) where: Base-Base interactions energy: -1481.121 where: short stacking energy: -607.749 Base-Backbone interact. energy: -1.572 local terms energy: -673.255047 where: bonds (distance) C4'-P energy: -131.392 bonds (distance) P-C4' energy: -118.414 flat angles C4'-P-C4' energy: -148.065 flat angles P-C4'-P energy: -98.878 tors. eta vs tors. theta energy: -176.507 Dist. restrs. and SS energy: 15.277 (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: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -2093.320214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.320214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.985227 (E_RNA) where: Base-Base interactions energy: -1488.268 where: short stacking energy: -610.158 Base-Backbone interact. energy: -1.917 local terms energy: -617.799631 where: bonds (distance) C4'-P energy: -123.600 bonds (distance) P-C4' energy: -104.396 flat angles C4'-P-C4' energy: -139.634 flat angles P-C4'-P energy: -87.375 tors. eta vs tors. theta energy: -162.793 Dist. restrs. and SS energy: 14.665 (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: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1981.014280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.014280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.421028 (E_RNA) where: Base-Base interactions energy: -1365.622 where: short stacking energy: -538.725 Base-Backbone interact. energy: -5.854 local terms energy: -626.944911 where: bonds (distance) C4'-P energy: -110.569 bonds (distance) P-C4' energy: -130.887 flat angles C4'-P-C4' energy: -135.488 flat angles P-C4'-P energy: -85.780 tors. eta vs tors. theta energy: -164.221 Dist. restrs. and SS energy: 17.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1939.477530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.477530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.347435 (E_RNA) where: Base-Base interactions energy: -1369.812 where: short stacking energy: -543.403 Base-Backbone interact. energy: -3.583 local terms energy: -587.952845 where: bonds (distance) C4'-P energy: -112.465 bonds (distance) P-C4' energy: -118.025 flat angles C4'-P-C4' energy: -121.886 flat angles P-C4'-P energy: -84.546 tors. eta vs tors. theta energy: -151.031 Dist. restrs. and SS energy: 21.870 (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: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1804.137229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.137229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.793628 (E_RNA) where: Base-Base interactions energy: -1294.724 where: short stacking energy: -530.640 Base-Backbone interact. energy: -2.106 local terms energy: -523.964534 where: bonds (distance) C4'-P energy: -94.657 bonds (distance) P-C4' energy: -118.195 flat angles C4'-P-C4' energy: -110.462 flat angles P-C4'-P energy: -68.303 tors. eta vs tors. theta energy: -132.347 Dist. restrs. and SS energy: 16.656 (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: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1689.221839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.221839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.896466 (E_RNA) where: Base-Base interactions energy: -1193.216 where: short stacking energy: -481.300 Base-Backbone interact. energy: -1.750 local terms energy: -506.929918 where: bonds (distance) C4'-P energy: -99.167 bonds (distance) P-C4' energy: -110.271 flat angles C4'-P-C4' energy: -110.463 flat angles P-C4'-P energy: -67.035 tors. eta vs tors. theta energy: -119.994 Dist. restrs. and SS energy: 12.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1637.041020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.041020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.869448 (E_RNA) where: Base-Base interactions energy: -1159.295 where: short stacking energy: -470.800 Base-Backbone interact. energy: -3.553 local terms energy: -499.021739 where: bonds (distance) C4'-P energy: -100.849 bonds (distance) P-C4' energy: -106.021 flat angles C4'-P-C4' energy: -99.712 flat angles P-C4'-P energy: -73.526 tors. eta vs tors. theta energy: -118.914 Dist. restrs. and SS energy: 24.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1567.808070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.808070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.505516 (E_RNA) where: Base-Base interactions energy: -1126.928 where: short stacking energy: -432.697 Base-Backbone interact. energy: 0.902 local terms energy: -464.479661 where: bonds (distance) C4'-P energy: -102.447 bonds (distance) P-C4' energy: -104.778 flat angles C4'-P-C4' energy: -104.124 flat angles P-C4'-P energy: -49.168 tors. eta vs tors. theta energy: -103.963 Dist. restrs. and SS energy: 22.697 (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: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1377.239504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.239504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.922224 (E_RNA) where: Base-Base interactions energy: -977.946 where: short stacking energy: -398.292 Base-Backbone interact. energy: 3.803 local terms energy: -435.779069 where: bonds (distance) C4'-P energy: -85.544 bonds (distance) P-C4' energy: -97.184 flat angles C4'-P-C4' energy: -105.348 flat angles P-C4'-P energy: -63.192 tors. eta vs tors. theta energy: -84.511 Dist. restrs. and SS energy: 32.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -2210.689378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.689378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.852937 (E_RNA) where: Base-Base interactions energy: -1557.874 where: short stacking energy: -642.685 Base-Backbone interact. energy: -2.818 local terms energy: -661.161376 where: bonds (distance) C4'-P energy: -124.253 bonds (distance) P-C4' energy: -125.418 flat angles C4'-P-C4' energy: -148.122 flat angles P-C4'-P energy: -90.035 tors. eta vs tors. theta energy: -173.332 Dist. restrs. and SS energy: 11.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -2129.303731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.303731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.980335 (E_RNA) where: Base-Base interactions energy: -1494.433 where: short stacking energy: -614.240 Base-Backbone interact. energy: -2.303 local terms energy: -650.243533 where: bonds (distance) C4'-P energy: -121.837 bonds (distance) P-C4' energy: -121.861 flat angles C4'-P-C4' energy: -149.809 flat angles P-C4'-P energy: -84.992 tors. eta vs tors. theta energy: -171.745 Dist. restrs. and SS energy: 17.677 (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: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -2103.824038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.824038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.771367 (E_RNA) where: Base-Base interactions energy: -1483.146 where: short stacking energy: -627.255 Base-Backbone interact. energy: -0.274 local terms energy: -641.352096 where: bonds (distance) C4'-P energy: -120.036 bonds (distance) P-C4' energy: -108.898 flat angles C4'-P-C4' energy: -139.159 flat angles P-C4'-P energy: -99.189 tors. eta vs tors. theta energy: -174.069 Dist. restrs. and SS energy: 20.947 (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: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1985.227698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.227698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.051134 (E_RNA) where: Base-Base interactions energy: -1390.926 where: short stacking energy: -548.409 Base-Backbone interact. energy: 0.422 local terms energy: -613.547681 where: bonds (distance) C4'-P energy: -100.775 bonds (distance) P-C4' energy: -129.225 flat angles C4'-P-C4' energy: -138.754 flat angles P-C4'-P energy: -94.495 tors. eta vs tors. theta energy: -150.299 Dist. restrs. and SS energy: 18.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1905.926942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.926942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.075474 (E_RNA) where: Base-Base interactions energy: -1369.194 where: short stacking energy: -546.684 Base-Backbone interact. energy: 0.288 local terms energy: -560.168846 where: bonds (distance) C4'-P energy: -109.377 bonds (distance) P-C4' energy: -102.394 flat angles C4'-P-C4' energy: -119.198 flat angles P-C4'-P energy: -85.458 tors. eta vs tors. theta energy: -143.742 Dist. restrs. and SS energy: 23.149 (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: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1868.492390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.492390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.086898 (E_RNA) where: Base-Base interactions energy: -1322.603 where: short stacking energy: -532.890 Base-Backbone interact. energy: -2.243 local terms energy: -563.240929 where: bonds (distance) C4'-P energy: -116.267 bonds (distance) P-C4' energy: -104.450 flat angles C4'-P-C4' energy: -116.019 flat angles P-C4'-P energy: -89.352 tors. eta vs tors. theta energy: -137.153 Dist. restrs. and SS energy: 19.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1699.340060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.340060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.289732 (E_RNA) where: Base-Base interactions energy: -1178.592 where: short stacking energy: -445.230 Base-Backbone interact. energy: -3.557 local terms energy: -537.140457 where: bonds (distance) C4'-P energy: -95.527 bonds (distance) P-C4' energy: -127.718 flat angles C4'-P-C4' energy: -120.783 flat angles P-C4'-P energy: -71.969 tors. eta vs tors. theta energy: -121.144 Dist. restrs. and SS energy: 19.950 (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: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1593.661648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.661648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.219923 (E_RNA) where: Base-Base interactions energy: -1111.720 where: short stacking energy: -454.826 Base-Backbone interact. energy: -1.720 local terms energy: -514.780426 where: bonds (distance) C4'-P energy: -70.555 bonds (distance) P-C4' energy: -127.132 flat angles C4'-P-C4' energy: -122.879 flat angles P-C4'-P energy: -57.440 tors. eta vs tors. theta energy: -136.774 Dist. restrs. and SS energy: 34.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1565.455147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.455147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.381004 (E_RNA) where: Base-Base interactions energy: -1121.254 where: short stacking energy: -461.606 Base-Backbone interact. energy: -1.859 local terms energy: -473.267837 where: bonds (distance) C4'-P energy: -82.695 bonds (distance) P-C4' energy: -112.718 flat angles C4'-P-C4' energy: -100.634 flat angles P-C4'-P energy: -57.003 tors. eta vs tors. theta energy: -120.217 Dist. restrs. and SS energy: 30.926 (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: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1387.038778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.038778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.090177 (E_RNA) where: Base-Base interactions energy: -980.181 where: short stacking energy: -388.279 Base-Backbone interact. energy: 2.924 local terms energy: -449.833624 where: bonds (distance) C4'-P energy: -107.766 bonds (distance) P-C4' energy: -101.141 flat angles C4'-P-C4' energy: -91.697 flat angles P-C4'-P energy: -64.222 tors. eta vs tors. theta energy: -85.009 Dist. restrs. and SS energy: 40.051 (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: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -2207.803712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.803712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.795167 (E_RNA) where: Base-Base interactions energy: -1542.559 where: short stacking energy: -635.958 Base-Backbone interact. energy: 0.324 local terms energy: -674.560211 where: bonds (distance) C4'-P energy: -120.334 bonds (distance) P-C4' energy: -135.485 flat angles C4'-P-C4' energy: -151.591 flat angles P-C4'-P energy: -89.928 tors. eta vs tors. theta energy: -177.222 Dist. restrs. and SS energy: 8.991 (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: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -2116.491791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.491791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.693648 (E_RNA) where: Base-Base interactions energy: -1498.321 where: short stacking energy: -621.559 Base-Backbone interact. energy: 0.767 local terms energy: -636.139648 where: bonds (distance) C4'-P energy: -115.163 bonds (distance) P-C4' energy: -117.498 flat angles C4'-P-C4' energy: -144.903 flat angles P-C4'-P energy: -93.423 tors. eta vs tors. theta energy: -165.152 Dist. restrs. and SS energy: 17.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -2065.812643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.812643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.051164 (E_RNA) where: Base-Base interactions energy: -1430.351 where: short stacking energy: -591.386 Base-Backbone interact. energy: -1.386 local terms energy: -647.313939 where: bonds (distance) C4'-P energy: -114.750 bonds (distance) P-C4' energy: -106.663 flat angles C4'-P-C4' energy: -144.022 flat angles P-C4'-P energy: -110.473 tors. eta vs tors. theta energy: -171.406 Dist. restrs. and SS energy: 13.239 (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: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1967.173592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.173592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.056820 (E_RNA) where: Base-Base interactions energy: -1368.492 where: short stacking energy: -570.993 Base-Backbone interact. energy: 0.365 local terms energy: -611.929608 where: bonds (distance) C4'-P energy: -123.296 bonds (distance) P-C4' energy: -133.412 flat angles C4'-P-C4' energy: -116.051 flat angles P-C4'-P energy: -86.423 tors. eta vs tors. theta energy: -152.748 Dist. restrs. and SS energy: 12.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1942.240218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.240218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.127281 (E_RNA) where: Base-Base interactions energy: -1391.971 where: short stacking energy: -562.300 Base-Backbone interact. energy: -0.390 local terms energy: -566.766115 where: bonds (distance) C4'-P energy: -98.085 bonds (distance) P-C4' energy: -109.307 flat angles C4'-P-C4' energy: -126.595 flat angles P-C4'-P energy: -88.238 tors. eta vs tors. theta energy: -144.541 Dist. restrs. and SS energy: 16.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1877.432298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.432298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.819972 (E_RNA) where: Base-Base interactions energy: -1296.073 where: short stacking energy: -520.771 Base-Backbone interact. energy: -1.682 local terms energy: -598.065627 where: bonds (distance) C4'-P energy: -111.893 bonds (distance) P-C4' energy: -121.338 flat angles C4'-P-C4' energy: -125.443 flat angles P-C4'-P energy: -88.317 tors. eta vs tors. theta energy: -151.074 Dist. restrs. and SS energy: 18.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1725.735641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.735641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.977433 (E_RNA) where: Base-Base interactions energy: -1228.200 where: short stacking energy: -511.540 Base-Backbone interact. energy: -2.946 local terms energy: -519.831270 where: bonds (distance) C4'-P energy: -95.447 bonds (distance) P-C4' energy: -98.295 flat angles C4'-P-C4' energy: -112.105 flat angles P-C4'-P energy: -67.188 tors. eta vs tors. theta energy: -146.795 Dist. restrs. and SS energy: 25.242 (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: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1673.912817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.912817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.781541 (E_RNA) where: Base-Base interactions energy: -1191.461 where: short stacking energy: -501.838 Base-Backbone interact. energy: -3.802 local terms energy: -508.519036 where: bonds (distance) C4'-P energy: -107.786 bonds (distance) P-C4' energy: -100.878 flat angles C4'-P-C4' energy: -102.425 flat angles P-C4'-P energy: -67.515 tors. eta vs tors. theta energy: -129.915 Dist. restrs. and SS energy: 29.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1520.280000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.280000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.424293 (E_RNA) where: Base-Base interactions energy: -1050.615 where: short stacking energy: -428.142 Base-Backbone interact. energy: -1.501 local terms energy: -490.307478 where: bonds (distance) C4'-P energy: -98.179 bonds (distance) P-C4' energy: -94.469 flat angles C4'-P-C4' energy: -112.184 flat angles P-C4'-P energy: -70.323 tors. eta vs tors. theta energy: -115.153 Dist. restrs. and SS energy: 22.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1316.447111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.447111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.096182 (E_RNA) where: Base-Base interactions energy: -940.969 where: short stacking energy: -387.907 Base-Backbone interact. energy: 2.970 local terms energy: -432.097498 where: bonds (distance) C4'-P energy: -97.625 bonds (distance) P-C4' energy: -101.075 flat angles C4'-P-C4' energy: -96.546 flat angles P-C4'-P energy: -61.702 tors. eta vs tors. theta energy: -75.149 Dist. restrs. and SS energy: 53.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -2210.038062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.038062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.458691 (E_RNA) where: Base-Base interactions energy: -1523.750 where: short stacking energy: -640.733 Base-Backbone interact. energy: -4.108 local terms energy: -692.601149 where: bonds (distance) C4'-P energy: -132.938 bonds (distance) P-C4' energy: -129.555 flat angles C4'-P-C4' energy: -149.064 flat angles P-C4'-P energy: -103.711 tors. eta vs tors. theta energy: -177.334 Dist. restrs. and SS energy: 10.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -2136.912424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.912424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.342461 (E_RNA) where: Base-Base interactions energy: -1508.179 where: short stacking energy: -609.485 Base-Backbone interact. energy: 2.416 local terms energy: -648.579584 where: bonds (distance) C4'-P energy: -108.586 bonds (distance) P-C4' energy: -135.959 flat angles C4'-P-C4' energy: -149.309 flat angles P-C4'-P energy: -86.200 tors. eta vs tors. theta energy: -168.526 Dist. restrs. and SS energy: 17.430 (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: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -2084.178790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.178790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.980561 (E_RNA) where: Base-Base interactions energy: -1458.001 where: short stacking energy: -584.499 Base-Backbone interact. energy: 5.297 local terms energy: -646.276396 where: bonds (distance) C4'-P energy: -126.535 bonds (distance) P-C4' energy: -131.693 flat angles C4'-P-C4' energy: -131.912 flat angles P-C4'-P energy: -85.593 tors. eta vs tors. theta energy: -170.543 Dist. restrs. and SS energy: 14.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1982.106060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.106060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.771976 (E_RNA) where: Base-Base interactions energy: -1403.166 where: short stacking energy: -557.924 Base-Backbone interact. energy: -4.007 local terms energy: -593.599686 where: bonds (distance) C4'-P energy: -103.340 bonds (distance) P-C4' energy: -116.575 flat angles C4'-P-C4' energy: -134.024 flat angles P-C4'-P energy: -86.997 tors. eta vs tors. theta energy: -152.663 Dist. restrs. and SS energy: 18.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1969.481807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.481807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.162046 (E_RNA) where: Base-Base interactions energy: -1376.997 where: short stacking energy: -572.900 Base-Backbone interact. energy: 1.684 local terms energy: -606.849290 where: bonds (distance) C4'-P energy: -106.602 bonds (distance) P-C4' energy: -127.398 flat angles C4'-P-C4' energy: -129.573 flat angles P-C4'-P energy: -86.820 tors. eta vs tors. theta energy: -156.456 Dist. restrs. and SS energy: 12.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1863.431612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.431612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.790797 (E_RNA) where: Base-Base interactions energy: -1316.412 where: short stacking energy: -541.702 Base-Backbone interact. energy: -2.946 local terms energy: -559.433152 where: bonds (distance) C4'-P energy: -109.359 bonds (distance) P-C4' energy: -115.092 flat angles C4'-P-C4' energy: -129.937 flat angles P-C4'-P energy: -62.180 tors. eta vs tors. theta energy: -142.865 Dist. restrs. and SS energy: 15.359 (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: 77 Temperature: 1.200000 Total energy: -1702.165906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.165906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.713201 (E_RNA) where: Base-Base interactions energy: -1202.718 where: short stacking energy: -496.183 Base-Backbone interact. energy: -1.365 local terms energy: -520.630100 where: bonds (distance) C4'-P energy: -104.677 bonds (distance) P-C4' energy: -91.359 flat angles C4'-P-C4' energy: -122.511 flat angles P-C4'-P energy: -66.833 tors. eta vs tors. theta energy: -135.250 Dist. restrs. and SS energy: 22.547 (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: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1645.724727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.724727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.859488 (E_RNA) where: Base-Base interactions energy: -1199.813 where: short stacking energy: -456.330 Base-Backbone interact. energy: -3.111 local terms energy: -461.936308 where: bonds (distance) C4'-P energy: -83.609 bonds (distance) P-C4' energy: -98.797 flat angles C4'-P-C4' energy: -105.105 flat angles P-C4'-P energy: -58.876 tors. eta vs tors. theta energy: -115.548 Dist. restrs. and SS energy: 19.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1488.433081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.433081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.546032 (E_RNA) where: Base-Base interactions energy: -1050.719 where: short stacking energy: -409.870 Base-Backbone interact. energy: -3.208 local terms energy: -464.618908 where: bonds (distance) C4'-P energy: -95.855 bonds (distance) P-C4' energy: -102.829 flat angles C4'-P-C4' energy: -103.363 flat angles P-C4'-P energy: -38.513 tors. eta vs tors. theta energy: -124.059 Dist. restrs. and SS energy: 30.113 (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: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1326.929171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.929171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.513000 (E_RNA) where: Base-Base interactions energy: -937.194 where: short stacking energy: -362.634 Base-Backbone interact. energy: 2.493 local terms energy: -431.812264 where: bonds (distance) C4'-P energy: -81.442 bonds (distance) P-C4' energy: -94.870 flat angles C4'-P-C4' energy: -108.908 flat angles P-C4'-P energy: -64.240 tors. eta vs tors. theta energy: -82.352 Dist. restrs. and SS energy: 39.584 (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: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -2199.769542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.769542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.929123 (E_RNA) where: Base-Base interactions energy: -1561.515 where: short stacking energy: -629.078 Base-Backbone interact. energy: -4.713 local terms energy: -645.700590 where: bonds (distance) C4'-P energy: -114.877 bonds (distance) P-C4' energy: -124.070 flat angles C4'-P-C4' energy: -135.933 flat angles P-C4'-P energy: -98.672 tors. eta vs tors. theta energy: -172.150 Dist. restrs. and SS energy: 12.160 (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: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -2129.207571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.207571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.657840 (E_RNA) where: Base-Base interactions energy: -1498.656 where: short stacking energy: -617.464 Base-Backbone interact. energy: -2.873 local terms energy: -645.128772 where: bonds (distance) C4'-P energy: -115.426 bonds (distance) P-C4' energy: -122.218 flat angles C4'-P-C4' energy: -144.585 flat angles P-C4'-P energy: -92.578 tors. eta vs tors. theta energy: -170.322 Dist. restrs. and SS energy: 17.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -2080.711925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.711925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.833584 (E_RNA) where: Base-Base interactions energy: -1455.009 where: short stacking energy: -598.880 Base-Backbone interact. energy: 2.264 local terms energy: -643.087789 where: bonds (distance) C4'-P energy: -121.556 bonds (distance) P-C4' energy: -115.555 flat angles C4'-P-C4' energy: -137.801 flat angles P-C4'-P energy: -94.313 tors. eta vs tors. theta energy: -173.864 Dist. restrs. and SS energy: 15.122 (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: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1952.023855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.023855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.718201 (E_RNA) where: Base-Base interactions energy: -1388.850 where: short stacking energy: -558.922 Base-Backbone interact. energy: -3.774 local terms energy: -580.093908 where: bonds (distance) C4'-P energy: -112.753 bonds (distance) P-C4' energy: -112.129 flat angles C4'-P-C4' energy: -124.324 flat angles P-C4'-P energy: -74.190 tors. eta vs tors. theta energy: -156.698 Dist. restrs. and SS energy: 20.694 (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: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1976.623964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.623964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.682625 (E_RNA) where: Base-Base interactions energy: -1373.233 where: short stacking energy: -541.147 Base-Backbone interact. energy: -0.333 local terms energy: -614.116406 where: bonds (distance) C4'-P energy: -113.454 bonds (distance) P-C4' energy: -108.475 flat angles C4'-P-C4' energy: -144.868 flat angles P-C4'-P energy: -76.076 tors. eta vs tors. theta energy: -171.243 Dist. restrs. and SS energy: 11.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1843.498478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.498478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.674313 (E_RNA) where: Base-Base interactions energy: -1313.905 where: short stacking energy: -530.132 Base-Backbone interact. energy: 1.775 local terms energy: -546.544596 where: bonds (distance) C4'-P energy: -99.020 bonds (distance) P-C4' energy: -102.689 flat angles C4'-P-C4' energy: -121.133 flat angles P-C4'-P energy: -81.946 tors. eta vs tors. theta energy: -141.756 Dist. restrs. and SS energy: 15.176 (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: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1676.348161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.348161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.100211 (E_RNA) where: Base-Base interactions energy: -1148.165 where: short stacking energy: -461.138 Base-Backbone interact. energy: 2.405 local terms energy: -554.340337 where: bonds (distance) C4'-P energy: -114.960 bonds (distance) P-C4' energy: -112.729 flat angles C4'-P-C4' energy: -128.766 flat angles P-C4'-P energy: -69.025 tors. eta vs tors. theta energy: -128.860 Dist. restrs. and SS energy: 23.752 (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: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1641.439363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.439363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.640093 (E_RNA) where: Base-Base interactions energy: -1180.007 where: short stacking energy: -483.546 Base-Backbone interact. energy: 1.212 local terms energy: -490.844671 where: bonds (distance) C4'-P energy: -89.556 bonds (distance) P-C4' energy: -109.461 flat angles C4'-P-C4' energy: -109.059 flat angles P-C4'-P energy: -67.137 tors. eta vs tors. theta energy: -115.633 Dist. restrs. and SS energy: 28.201 (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: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1538.071925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.071925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.606490 (E_RNA) where: Base-Base interactions energy: -1079.570 where: short stacking energy: -422.833 Base-Backbone interact. energy: -0.319 local terms energy: -483.718077 where: bonds (distance) C4'-P energy: -96.073 bonds (distance) P-C4' energy: -104.462 flat angles C4'-P-C4' energy: -106.376 flat angles P-C4'-P energy: -65.753 tors. eta vs tors. theta energy: -111.054 Dist. restrs. and SS energy: 25.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1337.051018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.051018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.628713 (E_RNA) where: Base-Base interactions energy: -929.958 where: short stacking energy: -370.156 Base-Backbone interact. energy: -1.078 local terms energy: -449.592661 where: bonds (distance) C4'-P energy: -107.945 bonds (distance) P-C4' energy: -102.952 flat angles C4'-P-C4' energy: -109.432 flat angles P-C4'-P energy: -47.481 tors. eta vs tors. theta energy: -81.782 Dist. restrs. and SS energy: 43.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -2207.393679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.393679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.759411 (E_RNA) where: Base-Base interactions energy: -1571.045 where: short stacking energy: -629.372 Base-Backbone interact. energy: 0.924 local terms energy: -649.637824 where: bonds (distance) C4'-P energy: -112.386 bonds (distance) P-C4' energy: -120.168 flat angles C4'-P-C4' energy: -148.084 flat angles P-C4'-P energy: -89.120 tors. eta vs tors. theta energy: -179.880 Dist. restrs. and SS energy: 12.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -2118.826669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.826669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.497435 (E_RNA) where: Base-Base interactions energy: -1497.649 where: short stacking energy: -616.539 Base-Backbone interact. energy: -1.516 local terms energy: -636.332511 where: bonds (distance) C4'-P energy: -110.573 bonds (distance) P-C4' energy: -124.743 flat angles C4'-P-C4' energy: -136.949 flat angles P-C4'-P energy: -90.212 tors. eta vs tors. theta energy: -173.856 Dist. restrs. and SS energy: 16.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -2082.183224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.183224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.943390 (E_RNA) where: Base-Base interactions energy: -1458.060 where: short stacking energy: -580.875 Base-Backbone interact. energy: -3.275 local terms energy: -635.607477 where: bonds (distance) C4'-P energy: -107.307 bonds (distance) P-C4' energy: -126.736 flat angles C4'-P-C4' energy: -140.310 flat angles P-C4'-P energy: -93.216 tors. eta vs tors. theta energy: -168.038 Dist. restrs. and SS energy: 14.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -2027.324028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.324028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.574368 (E_RNA) where: Base-Base interactions energy: -1437.803 where: short stacking energy: -572.256 Base-Backbone interact. energy: 0.433 local terms energy: -605.203998 where: bonds (distance) C4'-P energy: -122.240 bonds (distance) P-C4' energy: -100.579 flat angles C4'-P-C4' energy: -126.285 flat angles P-C4'-P energy: -88.575 tors. eta vs tors. theta energy: -167.525 Dist. restrs. and SS energy: 15.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1953.177060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.177060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.472298 (E_RNA) where: Base-Base interactions energy: -1364.090 where: short stacking energy: -573.583 Base-Backbone interact. energy: -2.958 local terms energy: -601.424651 where: bonds (distance) C4'-P energy: -107.143 bonds (distance) P-C4' energy: -117.154 flat angles C4'-P-C4' energy: -126.155 flat angles P-C4'-P energy: -85.096 tors. eta vs tors. theta energy: -165.877 Dist. restrs. and SS energy: 15.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1845.313259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.313259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.099848 (E_RNA) where: Base-Base interactions energy: -1289.767 where: short stacking energy: -524.732 Base-Backbone interact. energy: -1.226 local terms energy: -568.106726 where: bonds (distance) C4'-P energy: -110.557 bonds (distance) P-C4' energy: -112.777 flat angles C4'-P-C4' energy: -126.061 flat angles P-C4'-P energy: -66.513 tors. eta vs tors. theta energy: -152.198 Dist. restrs. and SS energy: 13.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1666.858234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.858234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.670373 (E_RNA) where: Base-Base interactions energy: -1170.638 where: short stacking energy: -469.577 Base-Backbone interact. energy: 0.730 local terms energy: -516.761990 where: bonds (distance) C4'-P energy: -106.404 bonds (distance) P-C4' energy: -101.874 flat angles C4'-P-C4' energy: -128.193 flat angles P-C4'-P energy: -55.308 tors. eta vs tors. theta energy: -124.984 Dist. restrs. and SS energy: 19.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1633.310406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.310406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.972223 (E_RNA) where: Base-Base interactions energy: -1134.106 where: short stacking energy: -446.574 Base-Backbone interact. energy: -1.207 local terms energy: -527.658873 where: bonds (distance) C4'-P energy: -115.887 bonds (distance) P-C4' energy: -116.670 flat angles C4'-P-C4' energy: -101.571 flat angles P-C4'-P energy: -71.478 tors. eta vs tors. theta energy: -122.053 Dist. restrs. and SS energy: 29.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1628.178525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.178525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.132323 (E_RNA) where: Base-Base interactions energy: -1133.290 where: short stacking energy: -458.203 Base-Backbone interact. energy: -3.899 local terms energy: -514.943207 where: bonds (distance) C4'-P energy: -99.355 bonds (distance) P-C4' energy: -110.358 flat angles C4'-P-C4' energy: -102.824 flat angles P-C4'-P energy: -76.490 tors. eta vs tors. theta energy: -125.916 Dist. restrs. and SS energy: 23.954 (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: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1326.489513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.489513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.187768 (E_RNA) where: Base-Base interactions energy: -911.170 where: short stacking energy: -379.291 Base-Backbone interact. energy: 0.727 local terms energy: -451.744484 where: bonds (distance) C4'-P energy: -82.997 bonds (distance) P-C4' energy: -114.016 flat angles C4'-P-C4' energy: -116.720 flat angles P-C4'-P energy: -56.212 tors. eta vs tors. theta energy: -81.799 Dist. restrs. and SS energy: 35.698 (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: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -2189.896919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.896919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.312448 (E_RNA) where: Base-Base interactions energy: -1548.610 where: short stacking energy: -631.684 Base-Backbone interact. energy: 1.132 local terms energy: -656.834828 where: bonds (distance) C4'-P energy: -125.407 bonds (distance) P-C4' energy: -117.188 flat angles C4'-P-C4' energy: -143.657 flat angles P-C4'-P energy: -98.509 tors. eta vs tors. theta energy: -172.074 Dist. restrs. and SS energy: 14.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -2175.396557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.396557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.845137 (E_RNA) where: Base-Base interactions energy: -1503.166 where: short stacking energy: -621.598 Base-Backbone interact. energy: -3.247 local terms energy: -680.432439 where: bonds (distance) C4'-P energy: -128.632 bonds (distance) P-C4' energy: -132.128 flat angles C4'-P-C4' energy: -140.192 flat angles P-C4'-P energy: -104.090 tors. eta vs tors. theta energy: -175.389 Dist. restrs. and SS energy: 11.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -2029.169396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.169396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.554824 (E_RNA) where: Base-Base interactions energy: -1424.198 where: short stacking energy: -584.753 Base-Backbone interact. energy: -6.632 local terms energy: -614.724795 where: bonds (distance) C4'-P energy: -117.402 bonds (distance) P-C4' energy: -126.924 flat angles C4'-P-C4' energy: -126.085 flat angles P-C4'-P energy: -84.185 tors. eta vs tors. theta energy: -160.128 Dist. restrs. and SS energy: 16.385 (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: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -2026.905303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.905303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.956984 (E_RNA) where: Base-Base interactions energy: -1435.059 where: short stacking energy: -596.929 Base-Backbone interact. energy: -1.893 local terms energy: -601.005171 where: bonds (distance) C4'-P energy: -111.066 bonds (distance) P-C4' energy: -111.475 flat angles C4'-P-C4' energy: -144.520 flat angles P-C4'-P energy: -70.410 tors. eta vs tors. theta energy: -163.535 Dist. restrs. and SS energy: 11.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1948.364695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.364695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.866219 (E_RNA) where: Base-Base interactions energy: -1358.275 where: short stacking energy: -567.739 Base-Backbone interact. energy: -1.274 local terms energy: -603.316598 where: bonds (distance) C4'-P energy: -112.566 bonds (distance) P-C4' energy: -121.683 flat angles C4'-P-C4' energy: -118.538 flat angles P-C4'-P energy: -83.732 tors. eta vs tors. theta energy: -166.797 Dist. restrs. and SS energy: 14.502 (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: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1850.057935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.057935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.404359 (E_RNA) where: Base-Base interactions energy: -1295.654 where: short stacking energy: -524.062 Base-Backbone interact. energy: 2.439 local terms energy: -573.188936 where: bonds (distance) C4'-P energy: -109.444 bonds (distance) P-C4' energy: -116.498 flat angles C4'-P-C4' energy: -133.133 flat angles P-C4'-P energy: -72.627 tors. eta vs tors. theta energy: -141.487 Dist. restrs. and SS energy: 16.346 (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: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1631.246928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.246928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.663584 (E_RNA) where: Base-Base interactions energy: -1136.502 where: short stacking energy: -481.752 Base-Backbone interact. energy: -2.180 local terms energy: -524.981851 where: bonds (distance) C4'-P energy: -100.166 bonds (distance) P-C4' energy: -124.248 flat angles C4'-P-C4' energy: -111.787 flat angles P-C4'-P energy: -77.454 tors. eta vs tors. theta energy: -111.327 Dist. restrs. and SS energy: 32.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1603.840196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.840196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.519465 (E_RNA) where: Base-Base interactions energy: -1121.704 where: short stacking energy: -471.860 Base-Backbone interact. energy: -1.573 local terms energy: -513.242897 where: bonds (distance) C4'-P energy: -100.016 bonds (distance) P-C4' energy: -100.314 flat angles C4'-P-C4' energy: -117.744 flat angles P-C4'-P energy: -62.631 tors. eta vs tors. theta energy: -132.538 Dist. restrs. and SS energy: 32.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1610.389840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.389840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.711029 (E_RNA) where: Base-Base interactions energy: -1144.322 where: short stacking energy: -460.420 Base-Backbone interact. energy: -3.758 local terms energy: -485.631228 where: bonds (distance) C4'-P energy: -106.982 bonds (distance) P-C4' energy: -92.002 flat angles C4'-P-C4' energy: -106.430 flat angles P-C4'-P energy: -54.365 tors. eta vs tors. theta energy: -125.853 Dist. restrs. and SS energy: 23.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1355.916199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.916199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.729917 (E_RNA) where: Base-Base interactions energy: -958.871 where: short stacking energy: -372.833 Base-Backbone interact. energy: 3.143 local terms energy: -439.002266 where: bonds (distance) C4'-P energy: -113.493 bonds (distance) P-C4' energy: -107.354 flat angles C4'-P-C4' energy: -90.757 flat angles P-C4'-P energy: -42.883 tors. eta vs tors. theta energy: -84.514 Dist. restrs. and SS energy: 38.814 (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: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -2169.812167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.812167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.775274 (E_RNA) where: Base-Base interactions energy: -1528.671 where: short stacking energy: -607.407 Base-Backbone interact. energy: -0.889 local terms energy: -651.215884 where: bonds (distance) C4'-P energy: -126.767 bonds (distance) P-C4' energy: -129.231 flat angles C4'-P-C4' energy: -135.859 flat angles P-C4'-P energy: -94.207 tors. eta vs tors. theta energy: -165.152 Dist. restrs. and SS energy: 10.963 (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: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -2192.183470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.183470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.511583 (E_RNA) where: Base-Base interactions energy: -1544.236 where: short stacking energy: -624.242 Base-Backbone interact. energy: -4.653 local terms energy: -656.622919 where: bonds (distance) C4'-P energy: -120.157 bonds (distance) P-C4' energy: -119.379 flat angles C4'-P-C4' energy: -138.956 flat angles P-C4'-P energy: -98.943 tors. eta vs tors. theta energy: -179.188 Dist. restrs. and SS energy: 13.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -2072.436782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.436782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.270560 (E_RNA) where: Base-Base interactions energy: -1429.252 where: short stacking energy: -573.948 Base-Backbone interact. energy: 1.794 local terms energy: -659.812386 where: bonds (distance) C4'-P energy: -126.431 bonds (distance) P-C4' energy: -119.730 flat angles C4'-P-C4' energy: -137.565 flat angles P-C4'-P energy: -101.156 tors. eta vs tors. theta energy: -174.930 Dist. restrs. and SS energy: 14.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -2001.328139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.328139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.760206 (E_RNA) where: Base-Base interactions energy: -1395.083 where: short stacking energy: -569.301 Base-Backbone interact. energy: -1.215 local terms energy: -615.461498 where: bonds (distance) C4'-P energy: -121.176 bonds (distance) P-C4' energy: -123.981 flat angles C4'-P-C4' energy: -120.472 flat angles P-C4'-P energy: -84.365 tors. eta vs tors. theta energy: -165.467 Dist. restrs. and SS energy: 10.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1946.664949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.664949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.182151 (E_RNA) where: Base-Base interactions energy: -1368.767 where: short stacking energy: -541.142 Base-Backbone interact. energy: 3.184 local terms energy: -598.599137 where: bonds (distance) C4'-P energy: -125.055 bonds (distance) P-C4' energy: -125.872 flat angles C4'-P-C4' energy: -121.525 flat angles P-C4'-P energy: -65.209 tors. eta vs tors. theta energy: -160.938 Dist. restrs. and SS energy: 17.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1821.468142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.468142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.327616 (E_RNA) where: Base-Base interactions energy: -1308.889 where: short stacking energy: -513.607 Base-Backbone interact. energy: -1.816 local terms energy: -530.622850 where: bonds (distance) C4'-P energy: -87.650 bonds (distance) P-C4' energy: -113.118 flat angles C4'-P-C4' energy: -127.211 flat angles P-C4'-P energy: -68.991 tors. eta vs tors. theta energy: -133.653 Dist. restrs. and SS energy: 19.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1664.896220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.896220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.888828 (E_RNA) where: Base-Base interactions energy: -1211.516 where: short stacking energy: -453.427 Base-Backbone interact. energy: 0.228 local terms energy: -472.600924 where: bonds (distance) C4'-P energy: -78.303 bonds (distance) P-C4' energy: -103.646 flat angles C4'-P-C4' energy: -107.465 flat angles P-C4'-P energy: -62.956 tors. eta vs tors. theta energy: -120.231 Dist. restrs. and SS energy: 18.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1622.502030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.502030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.629277 (E_RNA) where: Base-Base interactions energy: -1149.084 where: short stacking energy: -463.957 Base-Backbone interact. energy: 0.053 local terms energy: -494.597948 where: bonds (distance) C4'-P energy: -109.857 bonds (distance) P-C4' energy: -101.651 flat angles C4'-P-C4' energy: -103.529 flat angles P-C4'-P energy: -44.071 tors. eta vs tors. theta energy: -135.489 Dist. restrs. and SS energy: 21.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1573.221481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.221481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.364143 (E_RNA) where: Base-Base interactions energy: -1135.400 where: short stacking energy: -455.725 Base-Backbone interact. energy: 1.452 local terms energy: -465.416581 where: bonds (distance) C4'-P energy: -97.491 bonds (distance) P-C4' energy: -95.311 flat angles C4'-P-C4' energy: -88.572 flat angles P-C4'-P energy: -68.185 tors. eta vs tors. theta energy: -115.857 Dist. restrs. and SS energy: 26.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1447.399437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.399437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.007859 (E_RNA) where: Base-Base interactions energy: -1015.098 where: short stacking energy: -413.069 Base-Backbone interact. energy: 2.517 local terms energy: -472.427063 where: bonds (distance) C4'-P energy: -84.071 bonds (distance) P-C4' energy: -101.460 flat angles C4'-P-C4' energy: -106.850 flat angles P-C4'-P energy: -75.187 tors. eta vs tors. theta energy: -104.859 Dist. restrs. and SS energy: 37.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -2195.947673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.947673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.858262 (E_RNA) where: Base-Base interactions energy: -1546.010 where: short stacking energy: -619.939 Base-Backbone interact. energy: -1.275 local terms energy: -660.573576 where: bonds (distance) C4'-P energy: -127.319 bonds (distance) P-C4' energy: -132.831 flat angles C4'-P-C4' energy: -131.211 flat angles P-C4'-P energy: -100.855 tors. eta vs tors. theta energy: -168.358 Dist. restrs. and SS energy: 11.911 (S_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: 82 Temperature: 0.950000 Total energy: -2161.187535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.187535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.377865 (E_RNA) where: Base-Base interactions energy: -1539.805 where: short stacking energy: -627.771 Base-Backbone interact. energy: -3.565 local terms energy: -634.007451 where: bonds (distance) C4'-P energy: -105.371 bonds (distance) P-C4' energy: -108.697 flat angles C4'-P-C4' energy: -140.631 flat angles P-C4'-P energy: -94.858 tors. eta vs tors. theta energy: -184.450 Dist. restrs. and SS energy: 16.190 (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: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -2041.652539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.652539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.426422 (E_RNA) where: Base-Base interactions energy: -1466.656 where: short stacking energy: -567.296 Base-Backbone interact. energy: -0.649 local terms energy: -592.121068 where: bonds (distance) C4'-P energy: -100.555 bonds (distance) P-C4' energy: -102.738 flat angles C4'-P-C4' energy: -132.348 flat angles P-C4'-P energy: -93.276 tors. eta vs tors. theta energy: -163.205 Dist. restrs. and SS energy: 17.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1968.629181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.629181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.311528 (E_RNA) where: Base-Base interactions energy: -1368.870 where: short stacking energy: -567.753 Base-Backbone interact. energy: 4.916 local terms energy: -615.358227 where: bonds (distance) C4'-P energy: -119.589 bonds (distance) P-C4' energy: -116.180 flat angles C4'-P-C4' energy: -124.161 flat angles P-C4'-P energy: -93.604 tors. eta vs tors. theta energy: -161.824 Dist. restrs. and SS energy: 10.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1865.611306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.611306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.480820 (E_RNA) where: Base-Base interactions energy: -1304.047 where: short stacking energy: -526.638 Base-Backbone interact. energy: -0.273 local terms energy: -578.160786 where: bonds (distance) C4'-P energy: -121.218 bonds (distance) P-C4' energy: -120.227 flat angles C4'-P-C4' energy: -119.733 flat angles P-C4'-P energy: -67.695 tors. eta vs tors. theta energy: -149.288 Dist. restrs. and SS energy: 16.870 (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: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1802.311590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.311590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.293924 (E_RNA) where: Base-Base interactions energy: -1275.976 where: short stacking energy: -500.570 Base-Backbone interact. energy: -1.952 local terms energy: -547.365563 where: bonds (distance) C4'-P energy: -112.000 bonds (distance) P-C4' energy: -100.870 flat angles C4'-P-C4' energy: -125.393 flat angles P-C4'-P energy: -78.911 tors. eta vs tors. theta energy: -130.190 Dist. restrs. and SS energy: 22.982 (S_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: 82 Temperature: 1.200000 Total energy: -1667.089484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.089484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.478607 (E_RNA) where: Base-Base interactions energy: -1157.773 where: short stacking energy: -467.555 Base-Backbone interact. energy: -3.194 local terms energy: -521.511965 where: bonds (distance) C4'-P energy: -101.634 bonds (distance) P-C4' energy: -110.324 flat angles C4'-P-C4' energy: -112.855 flat angles P-C4'-P energy: -70.956 tors. eta vs tors. theta energy: -125.743 Dist. restrs. and SS energy: 15.389 (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: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1622.802947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.802947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.823273 (E_RNA) where: Base-Base interactions energy: -1134.039 where: short stacking energy: -434.192 Base-Backbone interact. energy: 0.736 local terms energy: -504.520052 where: bonds (distance) C4'-P energy: -121.369 bonds (distance) P-C4' energy: -96.769 flat angles C4'-P-C4' energy: -114.817 flat angles P-C4'-P energy: -68.408 tors. eta vs tors. theta energy: -103.158 Dist. restrs. and SS energy: 15.020 (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: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1595.644395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.644395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.678869 (E_RNA) where: Base-Base interactions energy: -1138.230 where: short stacking energy: -445.145 Base-Backbone interact. energy: 8.828 local terms energy: -492.276379 where: bonds (distance) C4'-P energy: -90.534 bonds (distance) P-C4' energy: -107.489 flat angles C4'-P-C4' energy: -122.194 flat angles P-C4'-P energy: -69.479 tors. eta vs tors. theta energy: -102.581 Dist. restrs. and SS energy: 26.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1358.730149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.730149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.551083 (E_RNA) where: Base-Base interactions energy: -962.793 where: short stacking energy: -367.057 Base-Backbone interact. energy: -1.832 local terms energy: -419.925946 where: bonds (distance) C4'-P energy: -91.332 bonds (distance) P-C4' energy: -108.924 flat angles C4'-P-C4' energy: -85.534 flat angles P-C4'-P energy: -56.694 tors. eta vs tors. theta energy: -77.442 Dist. restrs. and SS energy: 25.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -2180.639253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.639253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.841729 (E_RNA) where: Base-Base interactions energy: -1525.538 where: short stacking energy: -625.613 Base-Backbone interact. energy: 3.569 local terms energy: -671.873104 where: bonds (distance) C4'-P energy: -135.404 bonds (distance) P-C4' energy: -118.206 flat angles C4'-P-C4' energy: -147.327 flat angles P-C4'-P energy: -87.752 tors. eta vs tors. theta energy: -183.184 Dist. restrs. and SS energy: 13.202 (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: 83 Temperature: 0.950000 Total energy: -2152.384915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.384915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.769976 (E_RNA) where: Base-Base interactions energy: -1506.456 where: short stacking energy: -605.346 Base-Backbone interact. energy: -0.690 local terms energy: -658.624125 where: bonds (distance) C4'-P energy: -113.155 bonds (distance) P-C4' energy: -142.096 flat angles C4'-P-C4' energy: -139.124 flat angles P-C4'-P energy: -92.538 tors. eta vs tors. theta energy: -171.712 Dist. restrs. and SS energy: 13.385 (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: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -2103.559414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.559414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.670744 (E_RNA) where: Base-Base interactions energy: -1493.357 where: short stacking energy: -626.563 Base-Backbone interact. energy: -0.668 local terms energy: -622.646196 where: bonds (distance) C4'-P energy: -109.200 bonds (distance) P-C4' energy: -116.357 flat angles C4'-P-C4' energy: -129.715 flat angles P-C4'-P energy: -93.380 tors. eta vs tors. theta energy: -173.994 Dist. restrs. and SS energy: 13.111 (S_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: 83 Temperature: 1.050000 Total energy: -1996.965352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.965352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.624692 (E_RNA) where: Base-Base interactions energy: -1407.435 where: short stacking energy: -580.273 Base-Backbone interact. energy: 5.378 local terms energy: -607.567357 where: bonds (distance) C4'-P energy: -111.809 bonds (distance) P-C4' energy: -130.138 flat angles C4'-P-C4' energy: -130.287 flat angles P-C4'-P energy: -82.035 tors. eta vs tors. theta energy: -153.297 Dist. restrs. and SS energy: 12.659 (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: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1886.237301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.237301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.252981 (E_RNA) where: Base-Base interactions energy: -1362.432 where: short stacking energy: -532.024 Base-Backbone interact. energy: 3.934 local terms energy: -546.754721 where: bonds (distance) C4'-P energy: -104.989 bonds (distance) P-C4' energy: -118.797 flat angles C4'-P-C4' energy: -117.993 flat angles P-C4'-P energy: -68.184 tors. eta vs tors. theta energy: -136.791 Dist. restrs. and SS energy: 19.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1814.649679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.649679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.085686 (E_RNA) where: Base-Base interactions energy: -1274.168 where: short stacking energy: -495.221 Base-Backbone interact. energy: -1.365 local terms energy: -560.552851 where: bonds (distance) C4'-P energy: -119.166 bonds (distance) P-C4' energy: -103.655 flat angles C4'-P-C4' energy: -119.201 flat angles P-C4'-P energy: -88.864 tors. eta vs tors. theta energy: -129.667 Dist. restrs. and SS energy: 21.436 (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: 83 Temperature: 1.200000 Total energy: -1705.827932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.827932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.417076 (E_RNA) where: Base-Base interactions energy: -1223.598 where: short stacking energy: -506.912 Base-Backbone interact. energy: 0.303 local terms energy: -512.122566 where: bonds (distance) C4'-P energy: -84.435 bonds (distance) P-C4' energy: -99.781 flat angles C4'-P-C4' energy: -117.448 flat angles P-C4'-P energy: -72.856 tors. eta vs tors. theta energy: -137.602 Dist. restrs. and SS energy: 29.589 (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: 83 Temperature: 1.250000 Total energy: -1563.615027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.615027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.223442 (E_RNA) where: Base-Base interactions energy: -1143.234 where: short stacking energy: -436.123 Base-Backbone interact. energy: -0.976 local terms energy: -453.012647 where: bonds (distance) C4'-P energy: -92.892 bonds (distance) P-C4' energy: -90.997 flat angles C4'-P-C4' energy: -92.684 flat angles P-C4'-P energy: -68.279 tors. eta vs tors. theta energy: -108.161 Dist. restrs. and SS energy: 33.608 (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: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1525.011644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.011644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.123863 (E_RNA) where: Base-Base interactions energy: -1057.926 where: short stacking energy: -424.620 Base-Backbone interact. energy: 1.042 local terms energy: -497.239608 where: bonds (distance) C4'-P energy: -105.830 bonds (distance) P-C4' energy: -92.792 flat angles C4'-P-C4' energy: -110.130 flat angles P-C4'-P energy: -74.770 tors. eta vs tors. theta energy: -113.718 Dist. restrs. and SS energy: 29.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1338.443531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.443531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.864301 (E_RNA) where: Base-Base interactions energy: -925.358 where: short stacking energy: -357.177 Base-Backbone interact. energy: 2.448 local terms energy: -448.954241 where: bonds (distance) C4'-P energy: -88.523 bonds (distance) P-C4' energy: -98.094 flat angles C4'-P-C4' energy: -116.276 flat angles P-C4'-P energy: -51.766 tors. eta vs tors. theta energy: -94.295 Dist. restrs. and SS energy: 33.421 (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: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -2176.632096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.632096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.212127 (E_RNA) where: Base-Base interactions energy: -1530.685 where: short stacking energy: -637.252 Base-Backbone interact. energy: 1.065 local terms energy: -659.592108 where: bonds (distance) C4'-P energy: -126.870 bonds (distance) P-C4' energy: -130.515 flat angles C4'-P-C4' energy: -137.178 flat angles P-C4'-P energy: -96.060 tors. eta vs tors. theta energy: -168.969 Dist. restrs. and SS energy: 12.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -2127.385011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.385011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.174950 (E_RNA) where: Base-Base interactions energy: -1489.781 where: short stacking energy: -594.412 Base-Backbone interact. energy: 2.845 local terms energy: -653.238858 where: bonds (distance) C4'-P energy: -116.977 bonds (distance) P-C4' energy: -131.145 flat angles C4'-P-C4' energy: -142.895 flat angles P-C4'-P energy: -96.744 tors. eta vs tors. theta energy: -165.478 Dist. restrs. and SS energy: 12.790 (S_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: 84 Temperature: 1.000000 Total energy: -2081.375521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.375521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.097698 (E_RNA) where: Base-Base interactions energy: -1452.878 where: short stacking energy: -586.217 Base-Backbone interact. energy: -1.837 local terms energy: -643.382805 where: bonds (distance) C4'-P energy: -111.484 bonds (distance) P-C4' energy: -118.928 flat angles C4'-P-C4' energy: -148.577 flat angles P-C4'-P energy: -89.840 tors. eta vs tors. theta energy: -174.554 Dist. restrs. and SS energy: 16.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -2013.960786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.960786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.768942 (E_RNA) where: Base-Base interactions energy: -1427.218 where: short stacking energy: -598.893 Base-Backbone interact. energy: -0.024 local terms energy: -597.526606 where: bonds (distance) C4'-P energy: -102.974 bonds (distance) P-C4' energy: -111.818 flat angles C4'-P-C4' energy: -133.283 flat angles P-C4'-P energy: -79.222 tors. eta vs tors. theta energy: -170.229 Dist. restrs. and SS energy: 10.808 (S_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: 84 Temperature: 1.100000 Total energy: -1900.716990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.716990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.980300 (E_RNA) where: Base-Base interactions energy: -1341.582 where: short stacking energy: -538.857 Base-Backbone interact. energy: 4.284 local terms energy: -580.683107 where: bonds (distance) C4'-P energy: -110.921 bonds (distance) P-C4' energy: -115.013 flat angles C4'-P-C4' energy: -125.846 flat angles P-C4'-P energy: -79.662 tors. eta vs tors. theta energy: -149.242 Dist. restrs. and SS energy: 17.263 (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: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1840.793739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.793739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.688174 (E_RNA) where: Base-Base interactions energy: -1288.127 where: short stacking energy: -511.139 Base-Backbone interact. energy: -4.500 local terms energy: -577.061757 where: bonds (distance) C4'-P energy: -101.532 bonds (distance) P-C4' energy: -104.598 flat angles C4'-P-C4' energy: -134.520 flat angles P-C4'-P energy: -75.870 tors. eta vs tors. theta energy: -160.542 Dist. restrs. and SS energy: 28.894 (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: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1688.470229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.470229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.739223 (E_RNA) where: Base-Base interactions energy: -1181.455 where: short stacking energy: -460.903 Base-Backbone interact. energy: -2.353 local terms energy: -535.931278 where: bonds (distance) C4'-P energy: -125.398 bonds (distance) P-C4' energy: -92.657 flat angles C4'-P-C4' energy: -120.769 flat angles P-C4'-P energy: -64.234 tors. eta vs tors. theta energy: -132.873 Dist. restrs. and SS energy: 31.269 (S_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: 84 Temperature: 1.250000 Total energy: -1634.863064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.863064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.051629 (E_RNA) where: Base-Base interactions energy: -1160.458 where: short stacking energy: -460.787 Base-Backbone interact. energy: -2.019 local terms energy: -504.575010 where: bonds (distance) C4'-P energy: -89.484 bonds (distance) P-C4' energy: -107.825 flat angles C4'-P-C4' energy: -117.118 flat angles P-C4'-P energy: -71.663 tors. eta vs tors. theta energy: -118.485 Dist. restrs. and SS energy: 32.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1575.758568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.758568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.874553 (E_RNA) where: Base-Base interactions energy: -1111.374 where: short stacking energy: -461.475 Base-Backbone interact. energy: -1.516 local terms energy: -480.984104 where: bonds (distance) C4'-P energy: -104.700 bonds (distance) P-C4' energy: -101.234 flat angles C4'-P-C4' energy: -107.509 flat angles P-C4'-P energy: -42.195 tors. eta vs tors. theta energy: -125.346 Dist. restrs. and SS energy: 18.116 (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: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1348.007017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.007017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.219837 (E_RNA) where: Base-Base interactions energy: -950.240 where: short stacking energy: -365.484 Base-Backbone interact. energy: 3.991 local terms energy: -432.971179 where: bonds (distance) C4'-P energy: -90.522 bonds (distance) P-C4' energy: -104.655 flat angles C4'-P-C4' energy: -101.160 flat angles P-C4'-P energy: -44.880 tors. eta vs tors. theta energy: -91.754 Dist. restrs. and SS energy: 31.213 (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: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -2159.928994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.928994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.658094 (E_RNA) where: Base-Base interactions energy: -1509.184 where: short stacking energy: -625.968 Base-Backbone interact. energy: -0.880 local terms energy: -661.594110 where: bonds (distance) C4'-P energy: -124.406 bonds (distance) P-C4' energy: -131.203 flat angles C4'-P-C4' energy: -125.618 flat angles P-C4'-P energy: -105.164 tors. eta vs tors. theta energy: -175.204 Dist. restrs. and SS energy: 11.729 (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: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -2119.787535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.787535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.861061 (E_RNA) where: Base-Base interactions energy: -1479.892 where: short stacking energy: -601.688 Base-Backbone interact. energy: -2.116 local terms energy: -652.852932 where: bonds (distance) C4'-P energy: -128.415 bonds (distance) P-C4' energy: -128.930 flat angles C4'-P-C4' energy: -133.432 flat angles P-C4'-P energy: -94.319 tors. eta vs tors. theta energy: -167.757 Dist. restrs. and SS energy: 15.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -2091.048099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.048099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.516811 (E_RNA) where: Base-Base interactions energy: -1481.471 where: short stacking energy: -602.573 Base-Backbone interact. energy: 0.768 local terms energy: -622.813650 where: bonds (distance) C4'-P energy: -122.542 bonds (distance) P-C4' energy: -122.550 flat angles C4'-P-C4' energy: -133.906 flat angles P-C4'-P energy: -85.605 tors. eta vs tors. theta energy: -158.210 Dist. restrs. and SS energy: 12.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1992.603962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.603962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.916238 (E_RNA) where: Base-Base interactions energy: -1409.187 where: short stacking energy: -573.941 Base-Backbone interact. energy: 3.076 local terms energy: -597.805557 where: bonds (distance) C4'-P energy: -107.126 bonds (distance) P-C4' energy: -111.238 flat angles C4'-P-C4' energy: -127.651 flat angles P-C4'-P energy: -97.788 tors. eta vs tors. theta energy: -154.003 Dist. restrs. and SS energy: 11.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1966.164597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.164597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.694227 (E_RNA) where: Base-Base interactions energy: -1376.419 where: short stacking energy: -556.103 Base-Backbone interact. energy: 2.894 local terms energy: -608.169473 where: bonds (distance) C4'-P energy: -115.403 bonds (distance) P-C4' energy: -121.129 flat angles C4'-P-C4' energy: -131.719 flat angles P-C4'-P energy: -79.643 tors. eta vs tors. theta energy: -160.275 Dist. restrs. and SS energy: 15.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1827.422957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.422957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.667444 (E_RNA) where: Base-Base interactions energy: -1266.068 where: short stacking energy: -522.012 Base-Backbone interact. energy: -3.021 local terms energy: -576.577956 where: bonds (distance) C4'-P energy: -106.326 bonds (distance) P-C4' energy: -117.234 flat angles C4'-P-C4' energy: -121.596 flat angles P-C4'-P energy: -81.935 tors. eta vs tors. theta energy: -149.487 Dist. restrs. and SS energy: 18.244 (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: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1723.968530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.968530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.517712 (E_RNA) where: Base-Base interactions energy: -1194.678 where: short stacking energy: -474.109 Base-Backbone interact. energy: -2.310 local terms energy: -551.529672 where: bonds (distance) C4'-P energy: -103.805 bonds (distance) P-C4' energy: -119.890 flat angles C4'-P-C4' energy: -121.288 flat angles P-C4'-P energy: -71.403 tors. eta vs tors. theta energy: -135.144 Dist. restrs. and SS energy: 24.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1614.556296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.556296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.699532 (E_RNA) where: Base-Base interactions energy: -1144.328 where: short stacking energy: -470.187 Base-Backbone interact. energy: 2.039 local terms energy: -495.410641 where: bonds (distance) C4'-P energy: -93.659 bonds (distance) P-C4' energy: -101.787 flat angles C4'-P-C4' energy: -101.798 flat angles P-C4'-P energy: -72.255 tors. eta vs tors. theta energy: -125.911 Dist. restrs. and SS energy: 23.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1546.913630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.913630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.648657 (E_RNA) where: Base-Base interactions energy: -1136.533 where: short stacking energy: -449.375 Base-Backbone interact. energy: -3.166 local terms energy: -440.948931 where: bonds (distance) C4'-P energy: -102.165 bonds (distance) P-C4' energy: -86.504 flat angles C4'-P-C4' energy: -94.989 flat angles P-C4'-P energy: -39.253 tors. eta vs tors. theta energy: -118.038 Dist. restrs. and SS energy: 33.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1369.241428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.241428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.695713 (E_RNA) where: Base-Base interactions energy: -980.206 where: short stacking energy: -406.342 Base-Backbone interact. energy: 3.895 local terms energy: -425.384789 where: bonds (distance) C4'-P energy: -68.287 bonds (distance) P-C4' energy: -92.186 flat angles C4'-P-C4' energy: -106.281 flat angles P-C4'-P energy: -61.576 tors. eta vs tors. theta energy: -97.055 Dist. restrs. and SS energy: 32.454 (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: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -2200.500776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.500776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.351888 (E_RNA) where: Base-Base interactions energy: -1543.621 where: short stacking energy: -640.470 Base-Backbone interact. energy: -2.468 local terms energy: -670.262731 where: bonds (distance) C4'-P energy: -123.524 bonds (distance) P-C4' energy: -128.152 flat angles C4'-P-C4' energy: -148.524 flat angles P-C4'-P energy: -87.387 tors. eta vs tors. theta energy: -182.675 Dist. restrs. and SS energy: 15.851 (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: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -2132.781072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.781072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.901929 (E_RNA) where: Base-Base interactions energy: -1506.307 where: short stacking energy: -625.452 Base-Backbone interact. energy: -2.128 local terms energy: -637.467002 where: bonds (distance) C4'-P energy: -115.120 bonds (distance) P-C4' energy: -118.121 flat angles C4'-P-C4' energy: -144.815 flat angles P-C4'-P energy: -94.828 tors. eta vs tors. theta energy: -164.584 Dist. restrs. and SS energy: 13.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -2062.671343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.671343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.527624 (E_RNA) where: Base-Base interactions energy: -1459.161 where: short stacking energy: -603.500 Base-Backbone interact. energy: 1.167 local terms energy: -620.534356 where: bonds (distance) C4'-P energy: -111.201 bonds (distance) P-C4' energy: -132.498 flat angles C4'-P-C4' energy: -131.006 flat angles P-C4'-P energy: -81.951 tors. eta vs tors. theta energy: -163.878 Dist. restrs. and SS energy: 15.856 (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: 86 Temperature: 1.050000 Total energy: -2036.373867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.373867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.025356 (E_RNA) where: Base-Base interactions energy: -1436.931 where: short stacking energy: -564.084 Base-Backbone interact. energy: -5.046 local terms energy: -607.047912 where: bonds (distance) C4'-P energy: -109.244 bonds (distance) P-C4' energy: -127.037 flat angles C4'-P-C4' energy: -136.382 flat angles P-C4'-P energy: -76.741 tors. eta vs tors. theta energy: -157.644 Dist. restrs. and SS energy: 12.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1966.033912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.033912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.677098 (E_RNA) where: Base-Base interactions energy: -1364.150 where: short stacking energy: -558.987 Base-Backbone interact. energy: -2.059 local terms energy: -612.467862 where: bonds (distance) C4'-P energy: -105.620 bonds (distance) P-C4' energy: -128.554 flat angles C4'-P-C4' energy: -122.191 flat angles P-C4'-P energy: -90.191 tors. eta vs tors. theta energy: -165.911 Dist. restrs. and SS energy: 12.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1793.398953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.398953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.116454 (E_RNA) where: Base-Base interactions energy: -1261.342 where: short stacking energy: -495.870 Base-Backbone interact. energy: -1.545 local terms energy: -546.229483 where: bonds (distance) C4'-P energy: -94.514 bonds (distance) P-C4' energy: -117.295 flat angles C4'-P-C4' energy: -117.837 flat angles P-C4'-P energy: -78.273 tors. eta vs tors. theta energy: -138.310 Dist. restrs. and SS energy: 15.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1708.296582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.296582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.560013 (E_RNA) where: Base-Base interactions energy: -1213.360 where: short stacking energy: -490.035 Base-Backbone interact. energy: -1.507 local terms energy: -513.692874 where: bonds (distance) C4'-P energy: -91.623 bonds (distance) P-C4' energy: -107.514 flat angles C4'-P-C4' energy: -120.123 flat angles P-C4'-P energy: -59.424 tors. eta vs tors. theta energy: -135.008 Dist. restrs. and SS energy: 20.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1629.700240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.700240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.799858 (E_RNA) where: Base-Base interactions energy: -1126.135 where: short stacking energy: -468.800 Base-Backbone interact. energy: 3.109 local terms energy: -533.773259 where: bonds (distance) C4'-P energy: -104.538 bonds (distance) P-C4' energy: -105.327 flat angles C4'-P-C4' energy: -111.355 flat angles P-C4'-P energy: -84.821 tors. eta vs tors. theta energy: -127.732 Dist. restrs. and SS energy: 27.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1522.806790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.806790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.016107 (E_RNA) where: Base-Base interactions energy: -1113.978 where: short stacking energy: -446.385 Base-Backbone interact. energy: 0.799 local terms energy: -433.837475 where: bonds (distance) C4'-P energy: -104.139 bonds (distance) P-C4' energy: -92.380 flat angles C4'-P-C4' energy: -93.894 flat angles P-C4'-P energy: -48.624 tors. eta vs tors. theta energy: -94.799 Dist. restrs. and SS energy: 24.209 (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: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1348.251312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.251312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.562523 (E_RNA) where: Base-Base interactions energy: -917.900 where: short stacking energy: -351.360 Base-Backbone interact. energy: -0.395 local terms energy: -453.267875 where: bonds (distance) C4'-P energy: -87.344 bonds (distance) P-C4' energy: -115.449 flat angles C4'-P-C4' energy: -106.289 flat angles P-C4'-P energy: -61.203 tors. eta vs tors. theta energy: -82.982 Dist. restrs. and SS energy: 23.311 (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: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -2196.432770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.432770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.571013 (E_RNA) where: Base-Base interactions energy: -1542.399 where: short stacking energy: -636.267 Base-Backbone interact. energy: -3.185 local terms energy: -663.986776 where: bonds (distance) C4'-P energy: -121.603 bonds (distance) P-C4' energy: -116.015 flat angles C4'-P-C4' energy: -141.252 flat angles P-C4'-P energy: -99.082 tors. eta vs tors. theta energy: -186.036 Dist. restrs. and SS energy: 13.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -2147.421825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.421825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.799409 (E_RNA) where: Base-Base interactions energy: -1512.613 where: short stacking energy: -605.322 Base-Backbone interact. energy: -2.311 local terms energy: -646.875468 where: bonds (distance) C4'-P energy: -125.591 bonds (distance) P-C4' energy: -118.343 flat angles C4'-P-C4' energy: -138.289 flat angles P-C4'-P energy: -91.100 tors. eta vs tors. theta energy: -173.553 Dist. restrs. and SS energy: 14.378 (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: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -2077.644086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.644086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.833258 (E_RNA) where: Base-Base interactions energy: -1472.698 where: short stacking energy: -560.565 Base-Backbone interact. energy: 2.454 local terms energy: -618.589347 where: bonds (distance) C4'-P energy: -111.493 bonds (distance) P-C4' energy: -134.658 flat angles C4'-P-C4' energy: -132.716 flat angles P-C4'-P energy: -82.165 tors. eta vs tors. theta energy: -157.558 Dist. restrs. and SS energy: 11.189 (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: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1998.037411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.037411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.674978 (E_RNA) where: Base-Base interactions energy: -1416.810 where: short stacking energy: -541.260 Base-Backbone interact. energy: 3.005 local terms energy: -593.870320 where: bonds (distance) C4'-P energy: -119.877 bonds (distance) P-C4' energy: -109.302 flat angles C4'-P-C4' energy: -132.359 flat angles P-C4'-P energy: -80.882 tors. eta vs tors. theta energy: -151.450 Dist. restrs. and SS energy: 9.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1993.732734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.732734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.753901 (E_RNA) where: Base-Base interactions energy: -1394.439 where: short stacking energy: -562.310 Base-Backbone interact. energy: 0.968 local terms energy: -611.283168 where: bonds (distance) C4'-P energy: -106.796 bonds (distance) P-C4' energy: -112.953 flat angles C4'-P-C4' energy: -136.135 flat angles P-C4'-P energy: -89.384 tors. eta vs tors. theta energy: -166.015 Dist. restrs. and SS energy: 11.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1823.495167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.495167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.256840 (E_RNA) where: Base-Base interactions energy: -1291.761 where: short stacking energy: -501.420 Base-Backbone interact. energy: -0.085 local terms energy: -549.410785 where: bonds (distance) C4'-P energy: -95.605 bonds (distance) P-C4' energy: -129.170 flat angles C4'-P-C4' energy: -117.419 flat angles P-C4'-P energy: -74.521 tors. eta vs tors. theta energy: -132.696 Dist. restrs. and SS energy: 17.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1725.677425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.677425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.614175 (E_RNA) where: Base-Base interactions energy: -1223.074 where: short stacking energy: -484.304 Base-Backbone interact. energy: -0.868 local terms energy: -525.672166 where: bonds (distance) C4'-P energy: -71.592 bonds (distance) P-C4' energy: -122.687 flat angles C4'-P-C4' energy: -115.523 flat angles P-C4'-P energy: -87.583 tors. eta vs tors. theta energy: -128.287 Dist. restrs. and SS energy: 23.937 (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: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1591.456242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.456242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.053801 (E_RNA) where: Base-Base interactions energy: -1134.633 where: short stacking energy: -457.876 Base-Backbone interact. energy: -0.296 local terms energy: -483.125113 where: bonds (distance) C4'-P energy: -62.300 bonds (distance) P-C4' energy: -110.517 flat angles C4'-P-C4' energy: -119.626 flat angles P-C4'-P energy: -63.746 tors. eta vs tors. theta energy: -126.936 Dist. restrs. and SS energy: 26.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1490.052037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.052037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.491127 (E_RNA) where: Base-Base interactions energy: -1068.163 where: short stacking energy: -420.677 Base-Backbone interact. energy: 0.282 local terms energy: -446.610301 where: bonds (distance) C4'-P energy: -95.538 bonds (distance) P-C4' energy: -91.418 flat angles C4'-P-C4' energy: -117.092 flat angles P-C4'-P energy: -51.632 tors. eta vs tors. theta energy: -90.931 Dist. restrs. and SS energy: 24.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1321.840637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.840637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.801969 (E_RNA) where: Base-Base interactions energy: -921.104 where: short stacking energy: -362.549 Base-Backbone interact. energy: 0.839 local terms energy: -430.537384 where: bonds (distance) C4'-P energy: -92.214 bonds (distance) P-C4' energy: -104.476 flat angles C4'-P-C4' energy: -93.481 flat angles P-C4'-P energy: -44.738 tors. eta vs tors. theta energy: -95.627 Dist. restrs. and SS energy: 28.961 (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: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -2176.494085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.494085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.685381 (E_RNA) where: Base-Base interactions energy: -1530.905 where: short stacking energy: -636.200 Base-Backbone interact. energy: -1.103 local terms energy: -658.677672 where: bonds (distance) C4'-P energy: -118.217 bonds (distance) P-C4' energy: -117.988 flat angles C4'-P-C4' energy: -150.599 flat angles P-C4'-P energy: -94.939 tors. eta vs tors. theta energy: -176.935 Dist. restrs. and SS energy: 14.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -2126.610793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.610793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.221447 (E_RNA) where: Base-Base interactions energy: -1491.472 where: short stacking energy: -577.751 Base-Backbone interact. energy: -0.467 local terms energy: -653.282041 where: bonds (distance) C4'-P energy: -123.164 bonds (distance) P-C4' energy: -118.664 flat angles C4'-P-C4' energy: -139.972 flat angles P-C4'-P energy: -103.803 tors. eta vs tors. theta energy: -167.679 Dist. restrs. and SS energy: 18.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -2095.879525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.879525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.689967 (E_RNA) where: Base-Base interactions energy: -1470.148 where: short stacking energy: -605.117 Base-Backbone interact. energy: -4.611 local terms energy: -637.931441 where: bonds (distance) C4'-P energy: -113.144 bonds (distance) P-C4' energy: -130.316 flat angles C4'-P-C4' energy: -138.771 flat angles P-C4'-P energy: -86.031 tors. eta vs tors. theta energy: -169.670 Dist. restrs. and SS energy: 16.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1993.200345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.200345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.918140 (E_RNA) where: Base-Base interactions energy: -1421.988 where: short stacking energy: -559.088 Base-Backbone interact. energy: -6.319 local terms energy: -581.610880 where: bonds (distance) C4'-P energy: -109.828 bonds (distance) P-C4' energy: -115.155 flat angles C4'-P-C4' energy: -135.719 flat angles P-C4'-P energy: -66.049 tors. eta vs tors. theta energy: -154.860 Dist. restrs. and SS energy: 16.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1951.913666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.913666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.137035 (E_RNA) where: Base-Base interactions energy: -1369.208 where: short stacking energy: -552.325 Base-Backbone interact. energy: -1.552 local terms energy: -591.376561 where: bonds (distance) C4'-P energy: -93.624 bonds (distance) P-C4' energy: -126.350 flat angles C4'-P-C4' energy: -135.650 flat angles P-C4'-P energy: -80.441 tors. eta vs tors. theta energy: -155.311 Dist. restrs. and SS energy: 10.223 (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: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1821.643346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.643346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.956347 (E_RNA) where: Base-Base interactions energy: -1265.723 where: short stacking energy: -535.012 Base-Backbone interact. energy: -3.386 local terms energy: -570.847844 where: bonds (distance) C4'-P energy: -111.642 bonds (distance) P-C4' energy: -117.896 flat angles C4'-P-C4' energy: -118.918 flat angles P-C4'-P energy: -76.558 tors. eta vs tors. theta energy: -145.833 Dist. restrs. and SS energy: 18.313 (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: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1724.356341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.356341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.474783 (E_RNA) where: Base-Base interactions energy: -1197.616 where: short stacking energy: -455.615 Base-Backbone interact. energy: 1.362 local terms energy: -550.221086 where: bonds (distance) C4'-P energy: -96.152 bonds (distance) P-C4' energy: -110.605 flat angles C4'-P-C4' energy: -124.471 flat angles P-C4'-P energy: -85.961 tors. eta vs tors. theta energy: -133.033 Dist. restrs. and SS energy: 22.118 (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: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1578.537415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.537415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.608894 (E_RNA) where: Base-Base interactions energy: -1104.846 where: short stacking energy: -448.348 Base-Backbone interact. energy: 1.267 local terms energy: -498.029123 where: bonds (distance) C4'-P energy: -101.841 bonds (distance) P-C4' energy: -102.283 flat angles C4'-P-C4' energy: -119.850 flat angles P-C4'-P energy: -68.233 tors. eta vs tors. theta energy: -105.822 Dist. restrs. and SS energy: 23.071 (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: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1503.871492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.871492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.229917 (E_RNA) where: Base-Base interactions energy: -1067.074 where: short stacking energy: -435.459 Base-Backbone interact. energy: 0.859 local terms energy: -476.015476 where: bonds (distance) C4'-P energy: -92.084 bonds (distance) P-C4' energy: -94.246 flat angles C4'-P-C4' energy: -96.919 flat angles P-C4'-P energy: -82.328 tors. eta vs tors. theta energy: -110.438 Dist. restrs. and SS energy: 38.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1270.493749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.493749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.021462 (E_RNA) where: Base-Base interactions energy: -898.756 where: short stacking energy: -356.798 Base-Backbone interact. energy: -0.423 local terms energy: -409.842454 where: bonds (distance) C4'-P energy: -84.936 bonds (distance) P-C4' energy: -87.784 flat angles C4'-P-C4' energy: -100.073 flat angles P-C4'-P energy: -56.996 tors. eta vs tors. theta energy: -80.053 Dist. restrs. and SS energy: 38.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -2192.832106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.832106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.366662 (E_RNA) where: Base-Base interactions energy: -1530.776 where: short stacking energy: -653.949 Base-Backbone interact. energy: 3.423 local terms energy: -681.013686 where: bonds (distance) C4'-P energy: -121.724 bonds (distance) P-C4' energy: -129.872 flat angles C4'-P-C4' energy: -148.168 flat angles P-C4'-P energy: -96.129 tors. eta vs tors. theta energy: -185.121 Dist. restrs. and SS energy: 15.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -2122.360292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.360292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.453280 (E_RNA) where: Base-Base interactions energy: -1508.906 where: short stacking energy: -618.495 Base-Backbone interact. energy: -3.578 local terms energy: -627.969138 where: bonds (distance) C4'-P energy: -109.338 bonds (distance) P-C4' energy: -115.011 flat angles C4'-P-C4' energy: -136.062 flat angles P-C4'-P energy: -100.787 tors. eta vs tors. theta energy: -166.770 Dist. restrs. and SS energy: 18.093 (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: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -2050.923441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.923441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.128322 (E_RNA) where: Base-Base interactions energy: -1451.757 where: short stacking energy: -594.994 Base-Backbone interact. energy: 0.411 local terms energy: -615.782343 where: bonds (distance) C4'-P energy: -111.092 bonds (distance) P-C4' energy: -119.799 flat angles C4'-P-C4' energy: -132.848 flat angles P-C4'-P energy: -79.473 tors. eta vs tors. theta energy: -172.571 Dist. restrs. and SS energy: 16.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -2040.003684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.003684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.494449 (E_RNA) where: Base-Base interactions energy: -1436.504 where: short stacking energy: -592.336 Base-Backbone interact. energy: 1.162 local terms energy: -615.151835 where: bonds (distance) C4'-P energy: -115.597 bonds (distance) P-C4' energy: -130.865 flat angles C4'-P-C4' energy: -132.629 flat angles P-C4'-P energy: -66.085 tors. eta vs tors. theta energy: -169.976 Dist. restrs. and SS energy: 10.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1983.193509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.193509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.757407 (E_RNA) where: Base-Base interactions energy: -1397.342 where: short stacking energy: -568.575 Base-Backbone interact. energy: -1.180 local terms energy: -593.236137 where: bonds (distance) C4'-P energy: -107.101 bonds (distance) P-C4' energy: -113.796 flat angles C4'-P-C4' energy: -123.861 flat angles P-C4'-P energy: -86.274 tors. eta vs tors. theta energy: -162.205 Dist. restrs. and SS energy: 8.564 (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: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1906.900209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.900209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.883460 (E_RNA) where: Base-Base interactions energy: -1334.463 where: short stacking energy: -549.269 Base-Backbone interact. energy: -2.258 local terms energy: -583.162546 where: bonds (distance) C4'-P energy: -102.641 bonds (distance) P-C4' energy: -110.778 flat angles C4'-P-C4' energy: -128.333 flat angles P-C4'-P energy: -83.601 tors. eta vs tors. theta energy: -157.809 Dist. restrs. and SS energy: 12.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1733.532745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.532745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.933301 (E_RNA) where: Base-Base interactions energy: -1262.627 where: short stacking energy: -510.966 Base-Backbone interact. energy: 3.195 local terms energy: -496.501254 where: bonds (distance) C4'-P energy: -98.786 bonds (distance) P-C4' energy: -78.805 flat angles C4'-P-C4' energy: -103.232 flat angles P-C4'-P energy: -77.692 tors. eta vs tors. theta energy: -137.987 Dist. restrs. and SS energy: 22.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1636.869874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.869874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.439446 (E_RNA) where: Base-Base interactions energy: -1180.976 where: short stacking energy: -465.077 Base-Backbone interact. energy: 0.413 local terms energy: -484.876939 where: bonds (distance) C4'-P energy: -86.944 bonds (distance) P-C4' energy: -101.976 flat angles C4'-P-C4' energy: -117.095 flat angles P-C4'-P energy: -62.936 tors. eta vs tors. theta energy: -115.926 Dist. restrs. and SS energy: 28.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1564.342001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.342001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.938747 (E_RNA) where: Base-Base interactions energy: -1111.190 where: short stacking energy: -458.629 Base-Backbone interact. energy: 6.077 local terms energy: -485.825836 where: bonds (distance) C4'-P energy: -95.161 bonds (distance) P-C4' energy: -111.650 flat angles C4'-P-C4' energy: -101.939 flat angles P-C4'-P energy: -63.475 tors. eta vs tors. theta energy: -113.601 Dist. restrs. and SS energy: 26.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1284.267500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.267500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.010458 (E_RNA) where: Base-Base interactions energy: -897.874 where: short stacking energy: -367.576 Base-Backbone interact. energy: -2.046 local terms energy: -421.090807 where: bonds (distance) C4'-P energy: -101.290 bonds (distance) P-C4' energy: -67.944 flat angles C4'-P-C4' energy: -115.392 flat angles P-C4'-P energy: -55.009 tors. eta vs tors. theta energy: -81.455 Dist. restrs. and SS energy: 36.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -2225.955344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.955344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.835958 (E_RNA) where: Base-Base interactions energy: -1534.397 where: short stacking energy: -639.162 Base-Backbone interact. energy: -2.139 local terms energy: -703.300134 where: bonds (distance) C4'-P energy: -123.910 bonds (distance) P-C4' energy: -138.757 flat angles C4'-P-C4' energy: -146.727 flat angles P-C4'-P energy: -100.806 tors. eta vs tors. theta energy: -193.099 Dist. restrs. and SS energy: 13.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -2118.111151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.111151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.495241 (E_RNA) where: Base-Base interactions energy: -1497.032 where: short stacking energy: -592.077 Base-Backbone interact. energy: -4.112 local terms energy: -631.350973 where: bonds (distance) C4'-P energy: -115.407 bonds (distance) P-C4' energy: -120.591 flat angles C4'-P-C4' energy: -137.503 flat angles P-C4'-P energy: -86.195 tors. eta vs tors. theta energy: -171.655 Dist. restrs. and SS energy: 14.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -2065.119059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.119059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.221803 (E_RNA) where: Base-Base interactions energy: -1462.067 where: short stacking energy: -585.906 Base-Backbone interact. energy: 1.083 local terms energy: -619.237241 where: bonds (distance) C4'-P energy: -125.308 bonds (distance) P-C4' energy: -121.657 flat angles C4'-P-C4' energy: -122.116 flat angles P-C4'-P energy: -84.496 tors. eta vs tors. theta energy: -165.661 Dist. restrs. and SS energy: 15.103 (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: 90 Temperature: 1.050000 Total energy: -2005.891503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.891503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.141220 (E_RNA) where: Base-Base interactions energy: -1418.278 where: short stacking energy: -555.037 Base-Backbone interact. energy: 2.886 local terms energy: -602.748934 where: bonds (distance) C4'-P energy: -108.141 bonds (distance) P-C4' energy: -129.702 flat angles C4'-P-C4' energy: -128.872 flat angles P-C4'-P energy: -81.186 tors. eta vs tors. theta energy: -154.848 Dist. restrs. and SS energy: 12.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1968.631819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.631819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.444977 (E_RNA) where: Base-Base interactions energy: -1395.454 where: short stacking energy: -569.209 Base-Backbone interact. energy: 2.087 local terms energy: -586.077729 where: bonds (distance) C4'-P energy: -107.313 bonds (distance) P-C4' energy: -99.812 flat angles C4'-P-C4' energy: -137.955 flat angles P-C4'-P energy: -85.431 tors. eta vs tors. theta energy: -155.567 Dist. restrs. and SS energy: 10.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1867.433809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.433809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.145845 (E_RNA) where: Base-Base interactions energy: -1323.683 where: short stacking energy: -538.157 Base-Backbone interact. energy: -1.928 local terms energy: -563.535729 where: bonds (distance) C4'-P energy: -107.567 bonds (distance) P-C4' energy: -119.745 flat angles C4'-P-C4' energy: -120.419 flat angles P-C4'-P energy: -68.596 tors. eta vs tors. theta energy: -147.210 Dist. restrs. and SS energy: 21.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1786.384761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.384761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.140136 (E_RNA) where: Base-Base interactions energy: -1273.775 where: short stacking energy: -516.340 Base-Backbone interact. energy: 4.859 local terms energy: -540.224012 where: bonds (distance) C4'-P energy: -98.320 bonds (distance) P-C4' energy: -103.468 flat angles C4'-P-C4' energy: -117.367 flat angles P-C4'-P energy: -73.006 tors. eta vs tors. theta energy: -148.064 Dist. restrs. and SS energy: 22.755 (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: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1627.891764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.891764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.935855 (E_RNA) where: Base-Base interactions energy: -1151.750 where: short stacking energy: -460.275 Base-Backbone interact. energy: -0.928 local terms energy: -500.258066 where: bonds (distance) C4'-P energy: -102.278 bonds (distance) P-C4' energy: -83.901 flat angles C4'-P-C4' energy: -111.644 flat angles P-C4'-P energy: -74.856 tors. eta vs tors. theta energy: -127.579 Dist. restrs. and SS energy: 25.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1571.139427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.139427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.104108 (E_RNA) where: Base-Base interactions energy: -1093.174 where: short stacking energy: -424.649 Base-Backbone interact. energy: -0.699 local terms energy: -494.231038 where: bonds (distance) C4'-P energy: -104.014 bonds (distance) P-C4' energy: -98.616 flat angles C4'-P-C4' energy: -109.972 flat angles P-C4'-P energy: -62.575 tors. eta vs tors. theta energy: -119.054 Dist. restrs. and SS energy: 16.965 (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: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1289.647068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.647068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.205998 (E_RNA) where: Base-Base interactions energy: -890.589 where: short stacking energy: -370.769 Base-Backbone interact. energy: 1.345 local terms energy: -429.962104 where: bonds (distance) C4'-P energy: -94.409 bonds (distance) P-C4' energy: -81.873 flat angles C4'-P-C4' energy: -97.323 flat angles P-C4'-P energy: -72.658 tors. eta vs tors. theta energy: -83.699 Dist. restrs. and SS energy: 29.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -2229.863659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.863659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.853335 (E_RNA) where: Base-Base interactions energy: -1560.400 where: short stacking energy: -662.436 Base-Backbone interact. energy: -2.218 local terms energy: -682.235931 where: bonds (distance) C4'-P energy: -121.051 bonds (distance) P-C4' energy: -125.412 flat angles C4'-P-C4' energy: -146.230 flat angles P-C4'-P energy: -105.124 tors. eta vs tors. theta energy: -184.419 Dist. restrs. and SS energy: 14.990 (S_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: 91 Temperature: 0.950000 Total energy: -2123.723844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.723844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.871285 (E_RNA) where: Base-Base interactions energy: -1510.492 where: short stacking energy: -624.310 Base-Backbone interact. energy: -1.570 local terms energy: -626.809301 where: bonds (distance) C4'-P energy: -116.927 bonds (distance) P-C4' energy: -114.801 flat angles C4'-P-C4' energy: -120.947 flat angles P-C4'-P energy: -82.320 tors. eta vs tors. theta energy: -191.814 Dist. restrs. and SS energy: 15.147 (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: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -2064.948009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.948009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.008166 (E_RNA) where: Base-Base interactions energy: -1444.716 where: short stacking energy: -575.853 Base-Backbone interact. energy: 2.365 local terms energy: -629.657586 where: bonds (distance) C4'-P energy: -131.367 bonds (distance) P-C4' energy: -127.341 flat angles C4'-P-C4' energy: -131.470 flat angles P-C4'-P energy: -73.177 tors. eta vs tors. theta energy: -166.302 Dist. restrs. and SS energy: 7.060 (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: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -2020.730932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.730932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.212562 (E_RNA) where: Base-Base interactions energy: -1430.655 where: short stacking energy: -567.892 Base-Backbone interact. energy: 2.994 local terms energy: -605.551645 where: bonds (distance) C4'-P energy: -110.222 bonds (distance) P-C4' energy: -120.938 flat angles C4'-P-C4' energy: -129.614 flat angles P-C4'-P energy: -84.977 tors. eta vs tors. theta energy: -159.801 Dist. restrs. and SS energy: 12.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1916.630670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.630670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.307377 (E_RNA) where: Base-Base interactions energy: -1341.857 where: short stacking energy: -546.032 Base-Backbone interact. energy: -3.160 local terms energy: -583.290481 where: bonds (distance) C4'-P energy: -106.302 bonds (distance) P-C4' energy: -116.431 flat angles C4'-P-C4' energy: -122.234 flat angles P-C4'-P energy: -84.998 tors. eta vs tors. theta energy: -153.325 Dist. restrs. and SS energy: 11.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1853.044635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.044635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.638839 (E_RNA) where: Base-Base interactions energy: -1306.838 where: short stacking energy: -533.055 Base-Backbone interact. energy: -1.779 local terms energy: -559.022360 where: bonds (distance) C4'-P energy: -91.209 bonds (distance) P-C4' energy: -93.530 flat angles C4'-P-C4' energy: -134.192 flat angles P-C4'-P energy: -86.079 tors. eta vs tors. theta energy: -154.012 Dist. restrs. and SS energy: 14.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1788.105485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.105485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.438631 (E_RNA) where: Base-Base interactions energy: -1266.597 where: short stacking energy: -527.888 Base-Backbone interact. energy: -3.458 local terms energy: -554.384191 where: bonds (distance) C4'-P energy: -102.123 bonds (distance) P-C4' energy: -111.283 flat angles C4'-P-C4' energy: -113.974 flat angles P-C4'-P energy: -81.063 tors. eta vs tors. theta energy: -145.942 Dist. restrs. and SS energy: 36.333 (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: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1627.458243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.458243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.658253 (E_RNA) where: Base-Base interactions energy: -1130.276 where: short stacking energy: -462.951 Base-Backbone interact. energy: -2.259 local terms energy: -513.123773 where: bonds (distance) C4'-P energy: -101.261 bonds (distance) P-C4' energy: -116.732 flat angles C4'-P-C4' energy: -100.573 flat angles P-C4'-P energy: -66.280 tors. eta vs tors. theta energy: -128.278 Dist. restrs. and SS energy: 18.200 (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: 91 Temperature: 1.300000 Total energy: -1566.635054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.635054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.015192 (E_RNA) where: Base-Base interactions energy: -1116.934 where: short stacking energy: -432.906 Base-Backbone interact. energy: 0.064 local terms energy: -469.144799 where: bonds (distance) C4'-P energy: -96.254 bonds (distance) P-C4' energy: -102.043 flat angles C4'-P-C4' energy: -120.698 flat angles P-C4'-P energy: -51.875 tors. eta vs tors. theta energy: -98.274 Dist. restrs. and SS energy: 19.380 (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: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1360.896160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.896160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.242263 (E_RNA) where: Base-Base interactions energy: -948.973 where: short stacking energy: -372.213 Base-Backbone interact. energy: -1.395 local terms energy: -446.875189 where: bonds (distance) C4'-P energy: -90.265 bonds (distance) P-C4' energy: -89.460 flat angles C4'-P-C4' energy: -111.665 flat angles P-C4'-P energy: -63.753 tors. eta vs tors. theta energy: -91.733 Dist. restrs. and SS energy: 36.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -2238.810455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.810455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.336030 (E_RNA) where: Base-Base interactions energy: -1586.890 where: short stacking energy: -662.019 Base-Backbone interact. energy: -3.549 local terms energy: -662.896940 where: bonds (distance) C4'-P energy: -129.862 bonds (distance) P-C4' energy: -106.343 flat angles C4'-P-C4' energy: -147.949 flat angles P-C4'-P energy: -96.762 tors. eta vs tors. theta energy: -181.981 Dist. restrs. and SS energy: 14.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -2160.666503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.666503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.418555 (E_RNA) where: Base-Base interactions energy: -1525.576 where: short stacking energy: -603.743 Base-Backbone interact. energy: 0.111 local terms energy: -648.954384 where: bonds (distance) C4'-P energy: -109.380 bonds (distance) P-C4' energy: -121.528 flat angles C4'-P-C4' energy: -150.450 flat angles P-C4'-P energy: -91.421 tors. eta vs tors. theta energy: -176.175 Dist. restrs. and SS energy: 13.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -2106.657064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.657064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.221148 (E_RNA) where: Base-Base interactions energy: -1487.610 where: short stacking energy: -583.654 Base-Backbone interact. energy: 0.284 local terms energy: -628.895013 where: bonds (distance) C4'-P energy: -105.908 bonds (distance) P-C4' energy: -129.422 flat angles C4'-P-C4' energy: -131.982 flat angles P-C4'-P energy: -96.497 tors. eta vs tors. theta energy: -165.087 Dist. restrs. and SS energy: 9.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -2045.720569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.720569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.040129 (E_RNA) where: Base-Base interactions energy: -1438.936 where: short stacking energy: -566.853 Base-Backbone interact. energy: -2.495 local terms energy: -618.609221 where: bonds (distance) C4'-P energy: -131.318 bonds (distance) P-C4' energy: -115.444 flat angles C4'-P-C4' energy: -127.791 flat angles P-C4'-P energy: -76.020 tors. eta vs tors. theta energy: -168.037 Dist. restrs. and SS energy: 14.320 (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: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1931.002232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.002232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.692751 (E_RNA) where: Base-Base interactions energy: -1336.923 where: short stacking energy: -545.815 Base-Backbone interact. energy: -1.314 local terms energy: -604.455424 where: bonds (distance) C4'-P energy: -118.673 bonds (distance) P-C4' energy: -99.702 flat angles C4'-P-C4' energy: -133.831 flat angles P-C4'-P energy: -80.312 tors. eta vs tors. theta energy: -171.936 Dist. restrs. and SS energy: 11.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1812.311548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.311548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.237558 (E_RNA) where: Base-Base interactions energy: -1263.457 where: short stacking energy: -532.575 Base-Backbone interact. energy: -0.612 local terms energy: -570.168708 where: bonds (distance) C4'-P energy: -100.391 bonds (distance) P-C4' energy: -112.462 flat angles C4'-P-C4' energy: -128.185 flat angles P-C4'-P energy: -84.617 tors. eta vs tors. theta energy: -144.514 Dist. restrs. and SS energy: 21.926 (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: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1774.001068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.001068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.188458 (E_RNA) where: Base-Base interactions energy: -1236.871 where: short stacking energy: -472.035 Base-Backbone interact. energy: -0.947 local terms energy: -558.370238 where: bonds (distance) C4'-P energy: -103.867 bonds (distance) P-C4' energy: -113.603 flat angles C4'-P-C4' energy: -118.908 flat angles P-C4'-P energy: -77.052 tors. eta vs tors. theta energy: -144.939 Dist. restrs. and SS energy: 22.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1614.563549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.563549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.302118 (E_RNA) where: Base-Base interactions energy: -1154.820 where: short stacking energy: -439.055 Base-Backbone interact. energy: -1.199 local terms energy: -480.283015 where: bonds (distance) C4'-P energy: -100.585 bonds (distance) P-C4' energy: -105.920 flat angles C4'-P-C4' energy: -114.124 flat angles P-C4'-P energy: -44.345 tors. eta vs tors. theta energy: -115.309 Dist. restrs. and SS energy: 21.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1557.317394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.317394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.345710 (E_RNA) where: Base-Base interactions energy: -1059.291 where: short stacking energy: -430.307 Base-Backbone interact. energy: 0.170 local terms energy: -527.224800 where: bonds (distance) C4'-P energy: -127.975 bonds (distance) P-C4' energy: -112.671 flat angles C4'-P-C4' energy: -116.276 flat angles P-C4'-P energy: -54.508 tors. eta vs tors. theta energy: -115.795 Dist. restrs. and SS energy: 29.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1351.135746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.135746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.611190 (E_RNA) where: Base-Base interactions energy: -952.598 where: short stacking energy: -389.819 Base-Backbone interact. energy: -2.341 local terms energy: -448.672239 where: bonds (distance) C4'-P energy: -79.130 bonds (distance) P-C4' energy: -99.219 flat angles C4'-P-C4' energy: -110.654 flat angles P-C4'-P energy: -54.492 tors. eta vs tors. theta energy: -105.177 Dist. restrs. and SS energy: 52.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -2227.264324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.264324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.920979 (E_RNA) where: Base-Base interactions energy: -1564.284 where: short stacking energy: -639.201 Base-Backbone interact. energy: -2.420 local terms energy: -672.217252 where: bonds (distance) C4'-P energy: -132.637 bonds (distance) P-C4' energy: -120.875 flat angles C4'-P-C4' energy: -143.812 flat angles P-C4'-P energy: -98.990 tors. eta vs tors. theta energy: -175.904 Dist. restrs. and SS energy: 11.657 (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: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -2158.562498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.562498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.477739 (E_RNA) where: Base-Base interactions energy: -1521.537 where: short stacking energy: -582.975 Base-Backbone interact. energy: -2.585 local terms energy: -644.355906 where: bonds (distance) C4'-P energy: -122.159 bonds (distance) P-C4' energy: -129.582 flat angles C4'-P-C4' energy: -132.922 flat angles P-C4'-P energy: -96.918 tors. eta vs tors. theta energy: -162.775 Dist. restrs. and SS energy: 9.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -2089.548159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.548159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.923325 (E_RNA) where: Base-Base interactions energy: -1466.111 where: short stacking energy: -591.236 Base-Backbone interact. energy: 0.486 local terms energy: -640.298865 where: bonds (distance) C4'-P energy: -119.518 bonds (distance) P-C4' energy: -120.764 flat angles C4'-P-C4' energy: -135.798 flat angles P-C4'-P energy: -91.151 tors. eta vs tors. theta energy: -173.067 Dist. restrs. and SS energy: 16.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -2047.170339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.170339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.350892 (E_RNA) where: Base-Base interactions energy: -1458.249 where: short stacking energy: -592.728 Base-Backbone interact. energy: 0.212 local terms energy: -601.313217 where: bonds (distance) C4'-P energy: -109.891 bonds (distance) P-C4' energy: -104.889 flat angles C4'-P-C4' energy: -132.748 flat angles P-C4'-P energy: -90.299 tors. eta vs tors. theta energy: -163.486 Dist. restrs. and SS energy: 12.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1942.487732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.487732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.806798 (E_RNA) where: Base-Base interactions energy: -1355.170 where: short stacking energy: -530.313 Base-Backbone interact. energy: -1.183 local terms energy: -598.454558 where: bonds (distance) C4'-P energy: -117.108 bonds (distance) P-C4' energy: -127.250 flat angles C4'-P-C4' energy: -125.101 flat angles P-C4'-P energy: -82.552 tors. eta vs tors. theta energy: -146.443 Dist. restrs. and SS energy: 12.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1839.509506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.509506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.415806 (E_RNA) where: Base-Base interactions energy: -1320.614 where: short stacking energy: -543.170 Base-Backbone interact. energy: -3.885 local terms energy: -529.916605 where: bonds (distance) C4'-P energy: -118.231 bonds (distance) P-C4' energy: -96.021 flat angles C4'-P-C4' energy: -111.173 flat angles P-C4'-P energy: -74.055 tors. eta vs tors. theta energy: -130.437 Dist. restrs. and SS energy: 14.906 (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: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1714.397502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.397502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.488319 (E_RNA) where: Base-Base interactions energy: -1239.542 where: short stacking energy: -499.031 Base-Backbone interact. energy: 2.453 local terms energy: -504.399700 where: bonds (distance) C4'-P energy: -104.828 bonds (distance) P-C4' energy: -97.455 flat angles C4'-P-C4' energy: -108.027 flat angles P-C4'-P energy: -66.040 tors. eta vs tors. theta energy: -128.050 Dist. restrs. and SS energy: 27.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1642.016637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.016637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.176440 (E_RNA) where: Base-Base interactions energy: -1156.198 where: short stacking energy: -467.120 Base-Backbone interact. energy: 0.324 local terms energy: -511.302709 where: bonds (distance) C4'-P energy: -96.458 bonds (distance) P-C4' energy: -96.797 flat angles C4'-P-C4' energy: -115.110 flat angles P-C4'-P energy: -71.546 tors. eta vs tors. theta energy: -131.392 Dist. restrs. and SS energy: 25.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1493.804754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.804754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.602549 (E_RNA) where: Base-Base interactions energy: -1043.365 where: short stacking energy: -411.322 Base-Backbone interact. energy: -0.342 local terms energy: -474.895278 where: bonds (distance) C4'-P energy: -85.881 bonds (distance) P-C4' energy: -114.266 flat angles C4'-P-C4' energy: -100.167 flat angles P-C4'-P energy: -61.333 tors. eta vs tors. theta energy: -113.247 Dist. restrs. and SS energy: 24.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1374.839348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.839348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.462321 (E_RNA) where: Base-Base interactions energy: -965.374 where: short stacking energy: -406.380 Base-Backbone interact. energy: -1.658 local terms energy: -449.430920 where: bonds (distance) C4'-P energy: -88.151 bonds (distance) P-C4' energy: -114.185 flat angles C4'-P-C4' energy: -95.924 flat angles P-C4'-P energy: -63.131 tors. eta vs tors. theta energy: -88.038 Dist. restrs. and SS energy: 41.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -2223.570389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.570389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.918058 (E_RNA) where: Base-Base interactions energy: -1555.627 where: short stacking energy: -647.622 Base-Backbone interact. energy: -5.485 local terms energy: -678.805800 where: bonds (distance) C4'-P energy: -132.367 bonds (distance) P-C4' energy: -122.911 flat angles C4'-P-C4' energy: -146.683 flat angles P-C4'-P energy: -95.742 tors. eta vs tors. theta energy: -181.103 Dist. restrs. and SS energy: 16.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -2150.896320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.896320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.942567 (E_RNA) where: Base-Base interactions energy: -1519.909 where: short stacking energy: -629.974 Base-Backbone interact. energy: 1.324 local terms energy: -644.358222 where: bonds (distance) C4'-P energy: -125.738 bonds (distance) P-C4' energy: -110.124 flat angles C4'-P-C4' energy: -137.070 flat angles P-C4'-P energy: -96.174 tors. eta vs tors. theta energy: -175.252 Dist. restrs. and SS energy: 12.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -2095.578902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.578902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.175068 (E_RNA) where: Base-Base interactions energy: -1475.108 where: short stacking energy: -609.895 Base-Backbone interact. energy: -2.492 local terms energy: -631.574770 where: bonds (distance) C4'-P energy: -99.404 bonds (distance) P-C4' energy: -128.792 flat angles C4'-P-C4' energy: -134.395 flat angles P-C4'-P energy: -91.237 tors. eta vs tors. theta energy: -177.746 Dist. restrs. and SS energy: 13.596 (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: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -2045.027631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.027631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.451885 (E_RNA) where: Base-Base interactions energy: -1430.713 where: short stacking energy: -591.282 Base-Backbone interact. energy: -1.279 local terms energy: -630.459781 where: bonds (distance) C4'-P energy: -108.763 bonds (distance) P-C4' energy: -136.309 flat angles C4'-P-C4' energy: -134.212 flat angles P-C4'-P energy: -74.635 tors. eta vs tors. theta energy: -176.541 Dist. restrs. and SS energy: 17.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1946.519076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.519076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.908431 (E_RNA) where: Base-Base interactions energy: -1350.344 where: short stacking energy: -544.666 Base-Backbone interact. energy: -4.146 local terms energy: -604.418898 where: bonds (distance) C4'-P energy: -99.205 bonds (distance) P-C4' energy: -122.807 flat angles C4'-P-C4' energy: -142.795 flat angles P-C4'-P energy: -88.923 tors. eta vs tors. theta energy: -150.688 Dist. restrs. and SS energy: 12.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1859.520939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.520939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.830035 (E_RNA) where: Base-Base interactions energy: -1340.532 where: short stacking energy: -540.560 Base-Backbone interact. energy: 5.816 local terms energy: -543.114515 where: bonds (distance) C4'-P energy: -105.751 bonds (distance) P-C4' energy: -102.010 flat angles C4'-P-C4' energy: -114.577 flat angles P-C4'-P energy: -80.205 tors. eta vs tors. theta energy: -140.572 Dist. restrs. and SS energy: 18.309 (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: 94 Temperature: 1.200000 Total energy: -1718.818247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.818247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.947710 (E_RNA) where: Base-Base interactions energy: -1215.334 where: short stacking energy: -500.045 Base-Backbone interact. energy: -0.929 local terms energy: -535.684512 where: bonds (distance) C4'-P energy: -95.686 bonds (distance) P-C4' energy: -109.198 flat angles C4'-P-C4' energy: -121.048 flat angles P-C4'-P energy: -66.046 tors. eta vs tors. theta energy: -143.707 Dist. restrs. and SS energy: 33.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1670.765852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.765852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.612803 (E_RNA) where: Base-Base interactions energy: -1169.132 where: short stacking energy: -447.998 Base-Backbone interact. energy: -4.379 local terms energy: -516.101449 where: bonds (distance) C4'-P energy: -112.706 bonds (distance) P-C4' energy: -106.085 flat angles C4'-P-C4' energy: -117.873 flat angles P-C4'-P energy: -58.807 tors. eta vs tors. theta energy: -120.631 Dist. restrs. and SS energy: 18.847 (S_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: 94 Temperature: 1.300000 Total energy: -1484.104069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.104069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.308222 (E_RNA) where: Base-Base interactions energy: -1038.890 where: short stacking energy: -420.935 Base-Backbone interact. energy: 0.130 local terms energy: -460.548163 where: bonds (distance) C4'-P energy: -92.745 bonds (distance) P-C4' energy: -109.092 flat angles C4'-P-C4' energy: -112.627 flat angles P-C4'-P energy: -42.238 tors. eta vs tors. theta energy: -103.846 Dist. restrs. and SS energy: 15.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1304.707602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.707602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.383791 (E_RNA) where: Base-Base interactions energy: -912.618 where: short stacking energy: -355.442 Base-Backbone interact. energy: -3.662 local terms energy: -432.104530 where: bonds (distance) C4'-P energy: -91.200 bonds (distance) P-C4' energy: -119.599 flat angles C4'-P-C4' energy: -79.776 flat angles P-C4'-P energy: -71.353 tors. eta vs tors. theta energy: -70.176 Dist. restrs. and SS energy: 43.676 (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: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -2238.813813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.813813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.388506 (E_RNA) where: Base-Base interactions energy: -1569.469 where: short stacking energy: -642.670 Base-Backbone interact. energy: -3.094 local terms energy: -682.825161 where: bonds (distance) C4'-P energy: -118.394 bonds (distance) P-C4' energy: -133.967 flat angles C4'-P-C4' energy: -138.822 flat angles P-C4'-P energy: -105.745 tors. eta vs tors. theta energy: -185.897 Dist. restrs. and SS energy: 16.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -2123.287983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.287983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.029052 (E_RNA) where: Base-Base interactions energy: -1505.965 where: short stacking energy: -595.127 Base-Backbone interact. energy: 1.981 local terms energy: -627.045393 where: bonds (distance) C4'-P energy: -118.745 bonds (distance) P-C4' energy: -120.820 flat angles C4'-P-C4' energy: -124.371 flat angles P-C4'-P energy: -90.447 tors. eta vs tors. theta energy: -172.663 Dist. restrs. and SS energy: 7.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -2098.079394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.079394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.041868 (E_RNA) where: Base-Base interactions energy: -1477.839 where: short stacking energy: -598.895 Base-Backbone interact. energy: 2.999 local terms energy: -636.201991 where: bonds (distance) C4'-P energy: -109.140 bonds (distance) P-C4' energy: -111.596 flat angles C4'-P-C4' energy: -137.622 flat angles P-C4'-P energy: -102.160 tors. eta vs tors. theta energy: -175.684 Dist. restrs. and SS energy: 12.962 (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: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -2052.082541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.082541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.446055 (E_RNA) where: Base-Base interactions energy: -1424.402 where: short stacking energy: -573.064 Base-Backbone interact. energy: -4.168 local terms energy: -641.876260 where: bonds (distance) C4'-P energy: -132.612 bonds (distance) P-C4' energy: -128.581 flat angles C4'-P-C4' energy: -134.985 flat angles P-C4'-P energy: -77.635 tors. eta vs tors. theta energy: -168.063 Dist. restrs. and SS energy: 18.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1945.309406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.309406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.031904 (E_RNA) where: Base-Base interactions energy: -1354.350 where: short stacking energy: -557.685 Base-Backbone interact. energy: -2.111 local terms energy: -605.571614 where: bonds (distance) C4'-P energy: -112.051 bonds (distance) P-C4' energy: -115.076 flat angles C4'-P-C4' energy: -137.057 flat angles P-C4'-P energy: -84.633 tors. eta vs tors. theta energy: -156.755 Dist. restrs. and SS energy: 16.722 (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: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1878.485670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.485670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.656919 (E_RNA) where: Base-Base interactions energy: -1333.904 where: short stacking energy: -522.637 Base-Backbone interact. energy: 4.109 local terms energy: -563.861585 where: bonds (distance) C4'-P energy: -104.864 bonds (distance) P-C4' energy: -111.486 flat angles C4'-P-C4' energy: -135.623 flat angles P-C4'-P energy: -70.442 tors. eta vs tors. theta energy: -141.446 Dist. restrs. and SS energy: 15.171 (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: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1737.534212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.534212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.783874 (E_RNA) where: Base-Base interactions energy: -1220.178 where: short stacking energy: -490.312 Base-Backbone interact. energy: -0.478 local terms energy: -547.127814 where: bonds (distance) C4'-P energy: -93.162 bonds (distance) P-C4' energy: -112.403 flat angles C4'-P-C4' energy: -119.960 flat angles P-C4'-P energy: -75.841 tors. eta vs tors. theta energy: -145.761 Dist. restrs. and SS energy: 30.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1659.964188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.964188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.178423 (E_RNA) where: Base-Base interactions energy: -1169.560 where: short stacking energy: -467.715 Base-Backbone interact. energy: 4.012 local terms energy: -528.630421 where: bonds (distance) C4'-P energy: -109.182 bonds (distance) P-C4' energy: -97.390 flat angles C4'-P-C4' energy: -126.325 flat angles P-C4'-P energy: -69.171 tors. eta vs tors. theta energy: -126.562 Dist. restrs. and SS energy: 34.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1435.124417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.124417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.497096 (E_RNA) where: Base-Base interactions energy: -1010.121 where: short stacking energy: -418.409 Base-Backbone interact. energy: -0.736 local terms energy: -459.640588 where: bonds (distance) C4'-P energy: -82.094 bonds (distance) P-C4' energy: -105.323 flat angles C4'-P-C4' energy: -93.555 flat angles P-C4'-P energy: -66.546 tors. eta vs tors. theta energy: -112.122 Dist. restrs. and SS energy: 35.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1380.911589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.911589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.327866 (E_RNA) where: Base-Base interactions energy: -958.091 where: short stacking energy: -374.262 Base-Backbone interact. energy: 7.863 local terms energy: -474.100399 where: bonds (distance) C4'-P energy: -99.277 bonds (distance) P-C4' energy: -103.316 flat angles C4'-P-C4' energy: -124.379 flat angles P-C4'-P energy: -67.749 tors. eta vs tors. theta energy: -79.378 Dist. restrs. and SS energy: 43.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -2251.973112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.973112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.592792 (E_RNA) where: Base-Base interactions energy: -1579.073 where: short stacking energy: -649.830 Base-Backbone interact. energy: 0.434 local terms energy: -690.954471 where: bonds (distance) C4'-P energy: -119.911 bonds (distance) P-C4' energy: -131.655 flat angles C4'-P-C4' energy: -149.435 flat angles P-C4'-P energy: -108.479 tors. eta vs tors. theta energy: -181.475 Dist. restrs. and SS energy: 17.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -2177.646135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.646135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.511909 (E_RNA) where: Base-Base interactions energy: -1547.085 where: short stacking energy: -610.277 Base-Backbone interact. energy: -1.946 local terms energy: -638.480990 where: bonds (distance) C4'-P energy: -120.631 bonds (distance) P-C4' energy: -125.665 flat angles C4'-P-C4' energy: -143.988 flat angles P-C4'-P energy: -73.481 tors. eta vs tors. theta energy: -174.716 Dist. restrs. and SS energy: 9.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -2070.133792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.133792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.473635 (E_RNA) where: Base-Base interactions energy: -1476.063 where: short stacking energy: -580.960 Base-Backbone interact. energy: 0.250 local terms energy: -610.661185 where: bonds (distance) C4'-P energy: -102.313 bonds (distance) P-C4' energy: -124.246 flat angles C4'-P-C4' energy: -135.146 flat angles P-C4'-P energy: -82.028 tors. eta vs tors. theta energy: -166.929 Dist. restrs. and SS energy: 16.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -2036.216586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.216586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.550755 (E_RNA) where: Base-Base interactions energy: -1450.979 where: short stacking energy: -569.070 Base-Backbone interact. energy: -1.245 local terms energy: -597.326818 where: bonds (distance) C4'-P energy: -116.340 bonds (distance) P-C4' energy: -109.920 flat angles C4'-P-C4' energy: -129.895 flat angles P-C4'-P energy: -78.249 tors. eta vs tors. theta energy: -162.923 Dist. restrs. and SS energy: 13.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1914.555263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.555263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.612429 (E_RNA) where: Base-Base interactions energy: -1358.170 where: short stacking energy: -556.640 Base-Backbone interact. energy: -1.948 local terms energy: -567.495008 where: bonds (distance) C4'-P energy: -106.207 bonds (distance) P-C4' energy: -110.582 flat angles C4'-P-C4' energy: -124.780 flat angles P-C4'-P energy: -60.111 tors. eta vs tors. theta energy: -165.815 Dist. restrs. and SS energy: 13.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1904.542439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.542439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.792580 (E_RNA) where: Base-Base interactions energy: -1392.005 where: short stacking energy: -547.936 Base-Backbone interact. energy: 4.435 local terms energy: -538.222681 where: bonds (distance) C4'-P energy: -99.512 bonds (distance) P-C4' energy: -113.801 flat angles C4'-P-C4' energy: -123.063 flat angles P-C4'-P energy: -55.851 tors. eta vs tors. theta energy: -145.996 Dist. restrs. and SS energy: 21.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1670.071857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.071857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.407243 (E_RNA) where: Base-Base interactions energy: -1152.766 where: short stacking energy: -464.420 Base-Backbone interact. energy: 1.600 local terms energy: -539.240675 where: bonds (distance) C4'-P energy: -100.748 bonds (distance) P-C4' energy: -120.151 flat angles C4'-P-C4' energy: -109.871 flat angles P-C4'-P energy: -73.675 tors. eta vs tors. theta energy: -134.797 Dist. restrs. and SS energy: 20.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1657.923366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.923366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.522122 (E_RNA) where: Base-Base interactions energy: -1160.793 where: short stacking energy: -473.795 Base-Backbone interact. energy: -3.143 local terms energy: -531.585210 where: bonds (distance) C4'-P energy: -104.106 bonds (distance) P-C4' energy: -123.105 flat angles C4'-P-C4' energy: -115.403 flat angles P-C4'-P energy: -55.376 tors. eta vs tors. theta energy: -133.596 Dist. restrs. and SS energy: 37.599 (S_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: 96 Temperature: 1.300000 Total energy: -1486.181397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.181397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.332161 (E_RNA) where: Base-Base interactions energy: -1072.602 where: short stacking energy: -418.243 Base-Backbone interact. energy: -3.966 local terms energy: -426.764112 where: bonds (distance) C4'-P energy: -101.766 bonds (distance) P-C4' energy: -100.192 flat angles C4'-P-C4' energy: -82.816 flat angles P-C4'-P energy: -40.490 tors. eta vs tors. theta energy: -101.500 Dist. restrs. and SS energy: 17.151 (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: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1339.696598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.696598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.973045 (E_RNA) where: Base-Base interactions energy: -935.735 where: short stacking energy: -364.122 Base-Backbone interact. energy: 3.237 local terms energy: -441.474944 where: bonds (distance) C4'-P energy: -97.058 bonds (distance) P-C4' energy: -92.208 flat angles C4'-P-C4' energy: -104.488 flat angles P-C4'-P energy: -62.466 tors. eta vs tors. theta energy: -85.256 Dist. restrs. and SS energy: 34.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -2234.056983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.056983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.387623 (E_RNA) where: Base-Base interactions energy: -1590.616 where: short stacking energy: -657.188 Base-Backbone interact. energy: 4.206 local terms energy: -663.978178 where: bonds (distance) C4'-P energy: -125.541 bonds (distance) P-C4' energy: -116.373 flat angles C4'-P-C4' energy: -140.714 flat angles P-C4'-P energy: -97.064 tors. eta vs tors. theta energy: -184.286 Dist. restrs. and SS energy: 16.331 (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: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -2142.848729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.848729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.638291 (E_RNA) where: Base-Base interactions energy: -1504.464 where: short stacking energy: -626.650 Base-Backbone interact. energy: -0.434 local terms energy: -646.740436 where: bonds (distance) C4'-P energy: -118.612 bonds (distance) P-C4' energy: -117.053 flat angles C4'-P-C4' energy: -145.874 flat angles P-C4'-P energy: -97.522 tors. eta vs tors. theta energy: -167.679 Dist. restrs. and SS energy: 8.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -2047.088901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.088901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.308429 (E_RNA) where: Base-Base interactions energy: -1440.838 where: short stacking energy: -586.875 Base-Backbone interact. energy: -1.196 local terms energy: -618.274181 where: bonds (distance) C4'-P energy: -111.979 bonds (distance) P-C4' energy: -128.266 flat angles C4'-P-C4' energy: -128.403 flat angles P-C4'-P energy: -86.421 tors. eta vs tors. theta energy: -163.206 Dist. restrs. and SS energy: 13.220 (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: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -2032.216782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.216782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.840745 (E_RNA) where: Base-Base interactions energy: -1433.172 where: short stacking energy: -581.827 Base-Backbone interact. energy: -1.640 local terms energy: -613.028734 where: bonds (distance) C4'-P energy: -100.082 bonds (distance) P-C4' energy: -115.897 flat angles C4'-P-C4' energy: -130.915 flat angles P-C4'-P energy: -100.833 tors. eta vs tors. theta energy: -165.302 Dist. restrs. and SS energy: 15.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1929.829365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.829365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.656152 (E_RNA) where: Base-Base interactions energy: -1346.485 where: short stacking energy: -542.066 Base-Backbone interact. energy: -1.505 local terms energy: -592.665928 where: bonds (distance) C4'-P energy: -117.284 bonds (distance) P-C4' energy: -112.261 flat angles C4'-P-C4' energy: -128.693 flat angles P-C4'-P energy: -78.759 tors. eta vs tors. theta energy: -155.670 Dist. restrs. and SS energy: 10.827 (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: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1915.607831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.607831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.758575 (E_RNA) where: Base-Base interactions energy: -1358.769 where: short stacking energy: -542.625 Base-Backbone interact. energy: -1.336 local terms energy: -575.653459 where: bonds (distance) C4'-P energy: -111.650 bonds (distance) P-C4' energy: -115.043 flat angles C4'-P-C4' energy: -123.339 flat angles P-C4'-P energy: -85.960 tors. eta vs tors. theta energy: -139.661 Dist. restrs. and SS energy: 20.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1703.868558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.868558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.414207 (E_RNA) where: Base-Base interactions energy: -1200.104 where: short stacking energy: -502.843 Base-Backbone interact. energy: 3.298 local terms energy: -526.607705 where: bonds (distance) C4'-P energy: -101.643 bonds (distance) P-C4' energy: -105.091 flat angles C4'-P-C4' energy: -118.921 flat angles P-C4'-P energy: -63.709 tors. eta vs tors. theta energy: -137.243 Dist. restrs. and SS energy: 19.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1649.086533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.086533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.045315 (E_RNA) where: Base-Base interactions energy: -1174.538 where: short stacking energy: -446.778 Base-Backbone interact. energy: 1.237 local terms energy: -513.744454 where: bonds (distance) C4'-P energy: -95.248 bonds (distance) P-C4' energy: -100.477 flat angles C4'-P-C4' energy: -113.571 flat angles P-C4'-P energy: -80.189 tors. eta vs tors. theta energy: -124.260 Dist. restrs. and SS energy: 37.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1448.747774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.747774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.893546 (E_RNA) where: Base-Base interactions energy: -1001.883 where: short stacking energy: -412.069 Base-Backbone interact. energy: -3.092 local terms energy: -469.918263 where: bonds (distance) C4'-P energy: -93.960 bonds (distance) P-C4' energy: -106.622 flat angles C4'-P-C4' energy: -112.375 flat angles P-C4'-P energy: -63.848 tors. eta vs tors. theta energy: -93.113 Dist. restrs. and SS energy: 26.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1410.870251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.870251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.708748 (E_RNA) where: Base-Base interactions energy: -976.453 where: short stacking energy: -396.338 Base-Backbone interact. energy: -5.787 local terms energy: -462.468897 where: bonds (distance) C4'-P energy: -97.101 bonds (distance) P-C4' energy: -94.057 flat angles C4'-P-C4' energy: -115.000 flat angles P-C4'-P energy: -54.092 tors. eta vs tors. theta energy: -102.219 Dist. restrs. and SS energy: 33.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -2224.467853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.467853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.824400 (E_RNA) where: Base-Base interactions energy: -1580.435 where: short stacking energy: -631.044 Base-Backbone interact. energy: -0.516 local terms energy: -661.872767 where: bonds (distance) C4'-P energy: -119.775 bonds (distance) P-C4' energy: -124.689 flat angles C4'-P-C4' energy: -131.772 flat angles P-C4'-P energy: -104.233 tors. eta vs tors. theta energy: -181.404 Dist. restrs. and SS energy: 18.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -2157.810671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.810671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.585263 (E_RNA) where: Base-Base interactions energy: -1525.955 where: short stacking energy: -630.673 Base-Backbone interact. energy: 0.203 local terms energy: -640.833153 where: bonds (distance) C4'-P energy: -110.155 bonds (distance) P-C4' energy: -134.666 flat angles C4'-P-C4' energy: -140.424 flat angles P-C4'-P energy: -87.707 tors. eta vs tors. theta energy: -167.881 Dist. restrs. and SS energy: 8.775 (S_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: 98 Temperature: 1.000000 Total energy: -2094.857175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.857175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.768149 (E_RNA) where: Base-Base interactions energy: -1469.844 where: short stacking energy: -599.447 Base-Backbone interact. energy: 0.955 local terms energy: -640.878464 where: bonds (distance) C4'-P energy: -127.725 bonds (distance) P-C4' energy: -118.291 flat angles C4'-P-C4' energy: -142.833 flat angles P-C4'-P energy: -79.405 tors. eta vs tors. theta energy: -172.624 Dist. restrs. and SS energy: 14.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -2017.877683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.877683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.282979 (E_RNA) where: Base-Base interactions energy: -1416.854 where: short stacking energy: -575.650 Base-Backbone interact. energy: -2.335 local terms energy: -613.094029 where: bonds (distance) C4'-P energy: -108.989 bonds (distance) P-C4' energy: -126.670 flat angles C4'-P-C4' energy: -127.122 flat angles P-C4'-P energy: -84.475 tors. eta vs tors. theta energy: -165.838 Dist. restrs. and SS energy: 14.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1948.543567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.543567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.782023 (E_RNA) where: Base-Base interactions energy: -1380.975 where: short stacking energy: -547.503 Base-Backbone interact. energy: 0.489 local terms energy: -584.296202 where: bonds (distance) C4'-P energy: -104.546 bonds (distance) P-C4' energy: -116.779 flat angles C4'-P-C4' energy: -129.650 flat angles P-C4'-P energy: -66.915 tors. eta vs tors. theta energy: -166.406 Dist. restrs. and SS energy: 16.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1928.893765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.893765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.794893 (E_RNA) where: Base-Base interactions energy: -1384.133 where: short stacking energy: -557.859 Base-Backbone interact. energy: -2.654 local terms energy: -564.008058 where: bonds (distance) C4'-P energy: -106.093 bonds (distance) P-C4' energy: -115.881 flat angles C4'-P-C4' energy: -120.475 flat angles P-C4'-P energy: -74.751 tors. eta vs tors. theta energy: -146.807 Dist. restrs. and SS energy: 21.901 (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: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1680.521030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.521030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.035564 (E_RNA) where: Base-Base interactions energy: -1185.020 where: short stacking energy: -478.290 Base-Backbone interact. energy: 3.453 local terms energy: -530.468399 where: bonds (distance) C4'-P energy: -108.454 bonds (distance) P-C4' energy: -106.009 flat angles C4'-P-C4' energy: -115.195 flat angles P-C4'-P energy: -65.464 tors. eta vs tors. theta energy: -135.347 Dist. restrs. and SS energy: 31.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1642.582101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.582101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.735972 (E_RNA) where: Base-Base interactions energy: -1158.244 where: short stacking energy: -467.679 Base-Backbone interact. energy: -3.164 local terms energy: -511.327948 where: bonds (distance) C4'-P energy: -110.091 bonds (distance) P-C4' energy: -112.764 flat angles C4'-P-C4' energy: -108.927 flat angles P-C4'-P energy: -65.661 tors. eta vs tors. theta energy: -113.886 Dist. restrs. and SS energy: 30.154 (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: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1475.808097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.808097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.014267 (E_RNA) where: Base-Base interactions energy: -1042.895 where: short stacking energy: -411.379 Base-Backbone interact. energy: -1.863 local terms energy: -457.256017 where: bonds (distance) C4'-P energy: -92.736 bonds (distance) P-C4' energy: -98.957 flat angles C4'-P-C4' energy: -110.407 flat angles P-C4'-P energy: -48.537 tors. eta vs tors. theta energy: -106.620 Dist. restrs. and SS energy: 26.206 (S_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: 98 Temperature: 1.350000 Total energy: -1444.990980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.990980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.693985 (E_RNA) where: Base-Base interactions energy: -1031.428 where: short stacking energy: -406.774 Base-Backbone interact. energy: 0.274 local terms energy: -438.540412 where: bonds (distance) C4'-P energy: -91.987 bonds (distance) P-C4' energy: -102.010 flat angles C4'-P-C4' energy: -99.434 flat angles P-C4'-P energy: -45.997 tors. eta vs tors. theta energy: -99.112 Dist. restrs. and SS energy: 24.703 (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: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -2225.613665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.613665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.080887 (E_RNA) where: Base-Base interactions energy: -1586.442 where: short stacking energy: -631.900 Base-Backbone interact. energy: -3.080 local terms energy: -655.558702 where: bonds (distance) C4'-P energy: -129.234 bonds (distance) P-C4' energy: -115.134 flat angles C4'-P-C4' energy: -145.309 flat angles P-C4'-P energy: -83.195 tors. eta vs tors. theta energy: -182.686 Dist. restrs. and SS energy: 19.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -2148.367307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.367307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.646442 (E_RNA) where: Base-Base interactions energy: -1509.630 where: short stacking energy: -599.409 Base-Backbone interact. energy: 0.607 local terms energy: -649.623727 where: bonds (distance) C4'-P energy: -127.973 bonds (distance) P-C4' energy: -112.574 flat angles C4'-P-C4' energy: -136.189 flat angles P-C4'-P energy: -98.086 tors. eta vs tors. theta energy: -174.802 Dist. restrs. and SS energy: 10.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -2098.376274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.376274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.141073 (E_RNA) where: Base-Base interactions energy: -1480.135 where: short stacking energy: -585.178 Base-Backbone interact. energy: -1.963 local terms energy: -631.042761 where: bonds (distance) C4'-P energy: -119.832 bonds (distance) P-C4' energy: -119.426 flat angles C4'-P-C4' energy: -135.793 flat angles P-C4'-P energy: -91.395 tors. eta vs tors. theta energy: -164.597 Dist. restrs. and SS energy: 14.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -2081.582163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.582163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.483859 (E_RNA) where: Base-Base interactions energy: -1477.958 where: short stacking energy: -586.308 Base-Backbone interact. energy: -3.522 local terms energy: -614.004367 where: bonds (distance) C4'-P energy: -120.586 bonds (distance) P-C4' energy: -111.908 flat angles C4'-P-C4' energy: -135.905 flat angles P-C4'-P energy: -79.246 tors. eta vs tors. theta energy: -166.359 Dist. restrs. and SS energy: 13.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1956.928032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.928032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.634683 (E_RNA) where: Base-Base interactions energy: -1371.127 where: short stacking energy: -566.336 Base-Backbone interact. energy: -1.462 local terms energy: -598.046350 where: bonds (distance) C4'-P energy: -99.000 bonds (distance) P-C4' energy: -103.851 flat angles C4'-P-C4' energy: -138.063 flat angles P-C4'-P energy: -90.955 tors. eta vs tors. theta energy: -166.177 Dist. restrs. and SS energy: 13.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1877.894228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.894228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.231345 (E_RNA) where: Base-Base interactions energy: -1331.057 where: short stacking energy: -545.405 Base-Backbone interact. energy: -0.496 local terms energy: -565.678866 where: bonds (distance) C4'-P energy: -121.125 bonds (distance) P-C4' energy: -108.225 flat angles C4'-P-C4' energy: -119.937 flat angles P-C4'-P energy: -71.608 tors. eta vs tors. theta energy: -144.784 Dist. restrs. and SS energy: 19.337 (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: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1646.663046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.663046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.332434 (E_RNA) where: Base-Base interactions energy: -1162.252 where: short stacking energy: -478.956 Base-Backbone interact. energy: -0.428 local terms energy: -514.653051 where: bonds (distance) C4'-P energy: -99.378 bonds (distance) P-C4' energy: -125.809 flat angles C4'-P-C4' energy: -104.208 flat angles P-C4'-P energy: -61.173 tors. eta vs tors. theta energy: -124.085 Dist. restrs. and SS energy: 30.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1641.351905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.351905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.830940 (E_RNA) where: Base-Base interactions energy: -1144.579 where: short stacking energy: -455.301 Base-Backbone interact. energy: -0.726 local terms energy: -518.526043 where: bonds (distance) C4'-P energy: -103.154 bonds (distance) P-C4' energy: -115.563 flat angles C4'-P-C4' energy: -119.488 flat angles P-C4'-P energy: -74.673 tors. eta vs tors. theta energy: -105.649 Dist. restrs. and SS energy: 22.479 (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: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1498.086366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.086366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.939062 (E_RNA) where: Base-Base interactions energy: -1036.600 where: short stacking energy: -408.544 Base-Backbone interact. energy: -3.661 local terms energy: -485.678238 where: bonds (distance) C4'-P energy: -93.017 bonds (distance) P-C4' energy: -94.094 flat angles C4'-P-C4' energy: -112.720 flat angles P-C4'-P energy: -74.572 tors. eta vs tors. theta energy: -111.276 Dist. restrs. and SS energy: 27.853 (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: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1388.793071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.793071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.056380 (E_RNA) where: Base-Base interactions energy: -969.129 where: short stacking energy: -399.829 Base-Backbone interact. energy: 0.877 local terms energy: -454.803879 where: bonds (distance) C4'-P energy: -98.511 bonds (distance) P-C4' energy: -88.247 flat angles C4'-P-C4' energy: -110.040 flat angles P-C4'-P energy: -56.954 tors. eta vs tors. theta energy: -101.052 Dist. restrs. and SS energy: 34.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -2218.240254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.240254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.096312 (E_RNA) where: Base-Base interactions energy: -1574.144 where: short stacking energy: -643.074 Base-Backbone interact. energy: -2.199 local terms energy: -661.752840 where: bonds (distance) C4'-P energy: -126.045 bonds (distance) P-C4' energy: -126.388 flat angles C4'-P-C4' energy: -140.835 flat angles P-C4'-P energy: -84.998 tors. eta vs tors. theta energy: -183.487 Dist. restrs. and SS energy: 19.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -2172.657154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.657154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.855269 (E_RNA) where: Base-Base interactions energy: -1517.452 where: short stacking energy: -633.408 Base-Backbone interact. energy: -1.085 local terms energy: -663.317853 where: bonds (distance) C4'-P energy: -109.084 bonds (distance) P-C4' energy: -129.026 flat angles C4'-P-C4' energy: -142.447 flat angles P-C4'-P energy: -104.731 tors. eta vs tors. theta energy: -178.030 Dist. restrs. and SS energy: 9.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -2097.983171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.983171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.915318 (E_RNA) where: Base-Base interactions energy: -1497.752 where: short stacking energy: -600.006 Base-Backbone interact. energy: 4.572 local terms energy: -614.735219 where: bonds (distance) C4'-P energy: -128.099 bonds (distance) P-C4' energy: -117.476 flat angles C4'-P-C4' energy: -122.870 flat angles P-C4'-P energy: -78.121 tors. eta vs tors. theta energy: -168.169 Dist. restrs. and SS energy: 9.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1984.782729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.782729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.587864 (E_RNA) where: Base-Base interactions energy: -1394.984 where: short stacking energy: -563.765 Base-Backbone interact. energy: -2.983 local terms energy: -602.621006 where: bonds (distance) C4'-P energy: -117.547 bonds (distance) P-C4' energy: -125.464 flat angles C4'-P-C4' energy: -125.514 flat angles P-C4'-P energy: -81.700 tors. eta vs tors. theta energy: -152.397 Dist. restrs. and SS energy: 15.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1914.260249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.260249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.050411 (E_RNA) where: Base-Base interactions energy: -1357.992 where: short stacking energy: -536.647 Base-Backbone interact. energy: 1.291 local terms energy: -576.348615 where: bonds (distance) C4'-P energy: -107.072 bonds (distance) P-C4' energy: -112.446 flat angles C4'-P-C4' energy: -132.005 flat angles P-C4'-P energy: -68.146 tors. eta vs tors. theta energy: -156.679 Dist. restrs. and SS energy: 18.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1846.308987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.308987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.247017 (E_RNA) where: Base-Base interactions energy: -1316.177 where: short stacking energy: -514.139 Base-Backbone interact. energy: 1.533 local terms energy: -549.603072 where: bonds (distance) C4'-P energy: -123.642 bonds (distance) P-C4' energy: -100.253 flat angles C4'-P-C4' energy: -119.217 flat angles P-C4'-P energy: -73.451 tors. eta vs tors. theta energy: -133.039 Dist. restrs. and SS energy: 17.938 (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: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1688.282483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.282483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.576965 (E_RNA) where: Base-Base interactions energy: -1177.223 where: short stacking energy: -487.749 Base-Backbone interact. energy: 6.850 local terms energy: -536.203561 where: bonds (distance) C4'-P energy: -104.920 bonds (distance) P-C4' energy: -108.753 flat angles C4'-P-C4' energy: -114.546 flat angles P-C4'-P energy: -72.388 tors. eta vs tors. theta energy: -135.596 Dist. restrs. and SS energy: 18.294 (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: 100 Temperature: 1.250000 Total energy: -1603.827048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.827048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.467475 (E_RNA) where: Base-Base interactions energy: -1149.089 where: short stacking energy: -453.567 Base-Backbone interact. energy: -2.973 local terms energy: -491.406063 where: bonds (distance) C4'-P energy: -96.082 bonds (distance) P-C4' energy: -97.739 flat angles C4'-P-C4' energy: -103.520 flat angles P-C4'-P energy: -68.609 tors. eta vs tors. theta energy: -125.456 Dist. restrs. and SS energy: 39.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1438.452986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.452986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.529102 (E_RNA) where: Base-Base interactions energy: -998.483 where: short stacking energy: -396.402 Base-Backbone interact. energy: -4.244 local terms energy: -468.802610 where: bonds (distance) C4'-P energy: -110.311 bonds (distance) P-C4' energy: -92.829 flat angles C4'-P-C4' energy: -84.440 flat angles P-C4'-P energy: -73.997 tors. eta vs tors. theta energy: -107.227 Dist. restrs. and SS energy: 33.076 (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: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1404.500290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.500290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.796530 (E_RNA) where: Base-Base interactions energy: -1004.603 where: short stacking energy: -388.899 Base-Backbone interact. energy: -0.529 local terms energy: -422.665278 where: bonds (distance) C4'-P energy: -74.172 bonds (distance) P-C4' energy: -95.763 flat angles C4'-P-C4' energy: -99.171 flat angles P-C4'-P energy: -56.453 tors. eta vs tors. theta energy: -97.107 Dist. restrs. and SS energy: 23.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -2239.288269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.288269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.983011 (E_RNA) where: Base-Base interactions energy: -1593.259 where: short stacking energy: -637.722 Base-Backbone interact. energy: -2.762 local terms energy: -660.962587 where: bonds (distance) C4'-P energy: -105.367 bonds (distance) P-C4' energy: -127.575 flat angles C4'-P-C4' energy: -143.101 flat angles P-C4'-P energy: -104.260 tors. eta vs tors. theta energy: -180.660 Dist. restrs. and SS energy: 17.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -2153.873591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.873591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.668427 (E_RNA) where: Base-Base interactions energy: -1511.986 where: short stacking energy: -595.063 Base-Backbone interact. energy: -2.390 local terms energy: -650.292619 where: bonds (distance) C4'-P energy: -126.475 bonds (distance) P-C4' energy: -123.820 flat angles C4'-P-C4' energy: -140.181 flat angles P-C4'-P energy: -102.353 tors. eta vs tors. theta energy: -157.464 Dist. restrs. and SS energy: 10.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -2076.857072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.857072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.759550 (E_RNA) where: Base-Base interactions energy: -1452.975 where: short stacking energy: -586.773 Base-Backbone interact. energy: -3.269 local terms energy: -629.515256 where: bonds (distance) C4'-P energy: -123.007 bonds (distance) P-C4' energy: -119.431 flat angles C4'-P-C4' energy: -138.624 flat angles P-C4'-P energy: -88.684 tors. eta vs tors. theta energy: -159.770 Dist. restrs. and SS energy: 8.902 (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: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1999.216480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.216480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.320539 (E_RNA) where: Base-Base interactions energy: -1404.495 where: short stacking energy: -571.829 Base-Backbone interact. energy: -2.269 local terms energy: -606.556420 where: bonds (distance) C4'-P energy: -113.371 bonds (distance) P-C4' energy: -122.595 flat angles C4'-P-C4' energy: -122.118 flat angles P-C4'-P energy: -85.963 tors. eta vs tors. theta energy: -162.510 Dist. restrs. and SS energy: 14.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1912.393677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.393677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.288105 (E_RNA) where: Base-Base interactions energy: -1361.255 where: short stacking energy: -548.299 Base-Backbone interact. energy: 1.028 local terms energy: -564.060793 where: bonds (distance) C4'-P energy: -104.750 bonds (distance) P-C4' energy: -118.692 flat angles C4'-P-C4' energy: -120.372 flat angles P-C4'-P energy: -67.344 tors. eta vs tors. theta energy: -152.903 Dist. restrs. and SS energy: 11.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1843.837508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.837508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.947931 (E_RNA) where: Base-Base interactions energy: -1306.564 where: short stacking energy: -501.402 Base-Backbone interact. energy: 0.117 local terms energy: -553.501597 where: bonds (distance) C4'-P energy: -101.408 bonds (distance) P-C4' energy: -107.787 flat angles C4'-P-C4' energy: -123.241 flat angles P-C4'-P energy: -87.460 tors. eta vs tors. theta energy: -133.606 Dist. restrs. and SS energy: 16.110 (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: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1671.181677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.181677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.994322 (E_RNA) where: Base-Base interactions energy: -1183.667 where: short stacking energy: -443.218 Base-Backbone interact. energy: 1.190 local terms energy: -509.517110 where: bonds (distance) C4'-P energy: -99.379 bonds (distance) P-C4' energy: -119.321 flat angles C4'-P-C4' energy: -106.652 flat angles P-C4'-P energy: -75.661 tors. eta vs tors. theta energy: -108.504 Dist. restrs. and SS energy: 20.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1552.996224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.996224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.205204 (E_RNA) where: Base-Base interactions energy: -1075.970 where: short stacking energy: -431.482 Base-Backbone interact. energy: -3.260 local terms energy: -493.974758 where: bonds (distance) C4'-P energy: -88.512 bonds (distance) P-C4' energy: -101.736 flat angles C4'-P-C4' energy: -118.500 flat angles P-C4'-P energy: -72.365 tors. eta vs tors. theta energy: -112.862 Dist. restrs. and SS energy: 20.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1422.284179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.284179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.041891 (E_RNA) where: Base-Base interactions energy: -1000.103 where: short stacking energy: -413.636 Base-Backbone interact. energy: -1.964 local terms energy: -452.974896 where: bonds (distance) C4'-P energy: -98.284 bonds (distance) P-C4' energy: -96.678 flat angles C4'-P-C4' energy: -111.535 flat angles P-C4'-P energy: -57.047 tors. eta vs tors. theta energy: -89.431 Dist. restrs. and SS energy: 32.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1397.698464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.698464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.777457 (E_RNA) where: Base-Base interactions energy: -990.505 where: short stacking energy: -365.174 Base-Backbone interact. energy: -4.866 local terms energy: -421.407142 where: bonds (distance) C4'-P energy: -82.030 bonds (distance) P-C4' energy: -96.273 flat angles C4'-P-C4' energy: -104.479 flat angles P-C4'-P energy: -50.475 tors. eta vs tors. theta energy: -88.151 Dist. restrs. and SS energy: 19.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -2193.716546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.716546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.460457 (E_RNA) where: Base-Base interactions energy: -1549.985 where: short stacking energy: -630.568 Base-Backbone interact. energy: 0.540 local terms energy: -661.014784 where: bonds (distance) C4'-P energy: -121.040 bonds (distance) P-C4' energy: -129.626 flat angles C4'-P-C4' energy: -145.118 flat angles P-C4'-P energy: -87.595 tors. eta vs tors. theta energy: -177.635 Dist. restrs. and SS energy: 16.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -2152.526418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.526418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.349138 (E_RNA) where: Base-Base interactions energy: -1542.955 where: short stacking energy: -609.000 Base-Backbone interact. energy: -2.860 local terms energy: -619.534244 where: bonds (distance) C4'-P energy: -112.140 bonds (distance) P-C4' energy: -131.245 flat angles C4'-P-C4' energy: -124.303 flat angles P-C4'-P energy: -87.886 tors. eta vs tors. theta energy: -163.961 Dist. restrs. and SS energy: 12.823 (S_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: 102 Temperature: 1.000000 Total energy: -2032.579858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.579858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.315595 (E_RNA) where: Base-Base interactions energy: -1432.464 where: short stacking energy: -576.782 Base-Backbone interact. energy: 1.059 local terms energy: -611.910155 where: bonds (distance) C4'-P energy: -108.982 bonds (distance) P-C4' energy: -115.216 flat angles C4'-P-C4' energy: -137.366 flat angles P-C4'-P energy: -85.518 tors. eta vs tors. theta energy: -164.827 Dist. restrs. and SS energy: 10.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1996.411736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.411736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.151976 (E_RNA) where: Base-Base interactions energy: -1429.055 where: short stacking energy: -558.830 Base-Backbone interact. energy: -4.956 local terms energy: -572.140488 where: bonds (distance) C4'-P energy: -89.968 bonds (distance) P-C4' energy: -125.437 flat angles C4'-P-C4' energy: -130.534 flat angles P-C4'-P energy: -69.616 tors. eta vs tors. theta energy: -156.585 Dist. restrs. and SS energy: 9.740 (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: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1916.532585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.532585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.579349 (E_RNA) where: Base-Base interactions energy: -1335.264 where: short stacking energy: -541.232 Base-Backbone interact. energy: 0.932 local terms energy: -596.247146 where: bonds (distance) C4'-P energy: -108.544 bonds (distance) P-C4' energy: -117.655 flat angles C4'-P-C4' energy: -125.898 flat angles P-C4'-P energy: -81.674 tors. eta vs tors. theta energy: -162.477 Dist. restrs. and SS energy: 14.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1865.064516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.064516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.010271 (E_RNA) where: Base-Base interactions energy: -1325.426 where: short stacking energy: -542.205 Base-Backbone interact. energy: 2.492 local terms energy: -558.076648 where: bonds (distance) C4'-P energy: -99.544 bonds (distance) P-C4' energy: -116.656 flat angles C4'-P-C4' energy: -133.627 flat angles P-C4'-P energy: -68.675 tors. eta vs tors. theta energy: -139.574 Dist. restrs. and SS energy: 15.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1665.010195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.010195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.551676 (E_RNA) where: Base-Base interactions energy: -1155.522 where: short stacking energy: -457.073 Base-Backbone interact. energy: -1.004 local terms energy: -534.025656 where: bonds (distance) C4'-P energy: -117.147 bonds (distance) P-C4' energy: -112.183 flat angles C4'-P-C4' energy: -110.595 flat angles P-C4'-P energy: -74.470 tors. eta vs tors. theta energy: -119.630 Dist. restrs. and SS energy: 25.541 (S_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: 102 Temperature: 1.250000 Total energy: -1559.839320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.839320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.845788 (E_RNA) where: Base-Base interactions energy: -1087.769 where: short stacking energy: -432.839 Base-Backbone interact. energy: -0.121 local terms energy: -496.956308 where: bonds (distance) C4'-P energy: -97.822 bonds (distance) P-C4' energy: -107.535 flat angles C4'-P-C4' energy: -111.165 flat angles P-C4'-P energy: -62.740 tors. eta vs tors. theta energy: -117.695 Dist. restrs. and SS energy: 25.006 (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: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1435.123663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.123663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.432280 (E_RNA) where: Base-Base interactions energy: -1003.288 where: short stacking energy: -394.458 Base-Backbone interact. energy: 0.195 local terms energy: -464.340031 where: bonds (distance) C4'-P energy: -102.716 bonds (distance) P-C4' energy: -106.352 flat angles C4'-P-C4' energy: -112.865 flat angles P-C4'-P energy: -53.459 tors. eta vs tors. theta energy: -88.949 Dist. restrs. and SS energy: 32.309 (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: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1398.487316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.487316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.157569 (E_RNA) where: Base-Base interactions energy: -1002.458 where: short stacking energy: -414.272 Base-Backbone interact. energy: -3.492 local terms energy: -425.207711 where: bonds (distance) C4'-P energy: -78.091 bonds (distance) P-C4' energy: -88.330 flat angles C4'-P-C4' energy: -107.623 flat angles P-C4'-P energy: -53.816 tors. eta vs tors. theta energy: -97.348 Dist. restrs. and SS energy: 32.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -2198.250693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.250693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.542401 (E_RNA) where: Base-Base interactions energy: -1561.524 where: short stacking energy: -624.011 Base-Backbone interact. energy: 2.155 local terms energy: -657.173235 where: bonds (distance) C4'-P energy: -117.717 bonds (distance) P-C4' energy: -126.424 flat angles C4'-P-C4' energy: -135.818 flat angles P-C4'-P energy: -99.870 tors. eta vs tors. theta energy: -177.343 Dist. restrs. and SS energy: 18.292 (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: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -2158.124104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.124104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.903755 (E_RNA) where: Base-Base interactions energy: -1529.014 where: short stacking energy: -619.663 Base-Backbone interact. energy: 4.331 local terms energy: -643.220275 where: bonds (distance) C4'-P energy: -113.943 bonds (distance) P-C4' energy: -119.420 flat angles C4'-P-C4' energy: -134.464 flat angles P-C4'-P energy: -98.579 tors. eta vs tors. theta energy: -176.814 Dist. restrs. and SS energy: 9.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -2042.281593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.281593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.673647 (E_RNA) where: Base-Base interactions energy: -1451.088 where: short stacking energy: -580.025 Base-Backbone interact. energy: 8.026 local terms energy: -610.611040 where: bonds (distance) C4'-P energy: -118.500 bonds (distance) P-C4' energy: -113.047 flat angles C4'-P-C4' energy: -128.078 flat angles P-C4'-P energy: -83.829 tors. eta vs tors. theta energy: -167.157 Dist. restrs. and SS energy: 11.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1943.754546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.754546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.888109 (E_RNA) where: Base-Base interactions energy: -1365.854 where: short stacking energy: -554.582 Base-Backbone interact. energy: -3.163 local terms energy: -583.870229 where: bonds (distance) C4'-P energy: -116.157 bonds (distance) P-C4' energy: -112.036 flat angles C4'-P-C4' energy: -121.619 flat angles P-C4'-P energy: -77.408 tors. eta vs tors. theta energy: -156.649 Dist. restrs. and SS energy: 9.134 (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: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1953.948686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.948686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.179395 (E_RNA) where: Base-Base interactions energy: -1352.359 where: short stacking energy: -535.370 Base-Backbone interact. energy: -4.314 local terms energy: -606.506511 where: bonds (distance) C4'-P energy: -122.536 bonds (distance) P-C4' energy: -108.588 flat angles C4'-P-C4' energy: -124.970 flat angles P-C4'-P energy: -92.037 tors. eta vs tors. theta energy: -158.375 Dist. restrs. and SS energy: 9.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1868.252100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.252100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.903841 (E_RNA) where: Base-Base interactions energy: -1328.554 where: short stacking energy: -509.563 Base-Backbone interact. energy: 0.698 local terms energy: -553.047722 where: bonds (distance) C4'-P energy: -100.794 bonds (distance) P-C4' energy: -107.901 flat angles C4'-P-C4' energy: -123.685 flat angles P-C4'-P energy: -81.173 tors. eta vs tors. theta energy: -139.495 Dist. restrs. and SS energy: 12.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1641.842749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.842749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.229263 (E_RNA) where: Base-Base interactions energy: -1135.685 where: short stacking energy: -460.758 Base-Backbone interact. energy: -5.885 local terms energy: -531.658817 where: bonds (distance) C4'-P energy: -99.750 bonds (distance) P-C4' energy: -107.441 flat angles C4'-P-C4' energy: -107.566 flat angles P-C4'-P energy: -81.815 tors. eta vs tors. theta energy: -135.086 Dist. restrs. and SS energy: 31.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1527.319198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.319198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.080559 (E_RNA) where: Base-Base interactions energy: -1053.060 where: short stacking energy: -420.771 Base-Backbone interact. energy: -3.703 local terms energy: -503.317353 where: bonds (distance) C4'-P energy: -98.651 bonds (distance) P-C4' energy: -117.650 flat angles C4'-P-C4' energy: -111.116 flat angles P-C4'-P energy: -65.209 tors. eta vs tors. theta energy: -110.692 Dist. restrs. and SS energy: 32.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1406.216932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.216932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.378697 (E_RNA) where: Base-Base interactions energy: -986.276 where: short stacking energy: -414.528 Base-Backbone interact. energy: 6.791 local terms energy: -456.894254 where: bonds (distance) C4'-P energy: -100.500 bonds (distance) P-C4' energy: -102.068 flat angles C4'-P-C4' energy: -96.525 flat angles P-C4'-P energy: -64.523 tors. eta vs tors. theta energy: -93.280 Dist. restrs. and SS energy: 30.162 (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: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1385.811842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.811842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.283551 (E_RNA) where: Base-Base interactions energy: -989.562 where: short stacking energy: -369.437 Base-Backbone interact. energy: 4.766 local terms energy: -427.487474 where: bonds (distance) C4'-P energy: -86.696 bonds (distance) P-C4' energy: -100.070 flat angles C4'-P-C4' energy: -94.721 flat angles P-C4'-P energy: -67.252 tors. eta vs tors. theta energy: -78.749 Dist. restrs. and SS energy: 26.472 (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: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -2193.973506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.973506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.592772 (E_RNA) where: Base-Base interactions energy: -1544.367 where: short stacking energy: -614.556 Base-Backbone interact. energy: -4.910 local terms energy: -663.315425 where: bonds (distance) C4'-P energy: -130.887 bonds (distance) P-C4' energy: -123.451 flat angles C4'-P-C4' energy: -136.042 flat angles P-C4'-P energy: -95.250 tors. eta vs tors. theta energy: -177.685 Dist. restrs. and SS energy: 18.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -2150.710407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.710407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.983364 (E_RNA) where: Base-Base interactions energy: -1515.162 where: short stacking energy: -598.519 Base-Backbone interact. energy: -1.487 local terms energy: -642.334165 where: bonds (distance) C4'-P energy: -135.139 bonds (distance) P-C4' energy: -122.483 flat angles C4'-P-C4' energy: -136.184 flat angles P-C4'-P energy: -86.410 tors. eta vs tors. theta energy: -162.119 Dist. restrs. and SS energy: 8.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -2045.976054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.976054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.773401 (E_RNA) where: Base-Base interactions energy: -1432.803 where: short stacking energy: -572.751 Base-Backbone interact. energy: -0.224 local terms energy: -624.745977 where: bonds (distance) C4'-P energy: -114.526 bonds (distance) P-C4' energy: -128.353 flat angles C4'-P-C4' energy: -125.392 flat angles P-C4'-P energy: -90.627 tors. eta vs tors. theta energy: -165.847 Dist. restrs. and SS energy: 11.797 (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: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1950.457833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.457833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.794039 (E_RNA) where: Base-Base interactions energy: -1349.294 where: short stacking energy: -538.412 Base-Backbone interact. energy: -2.075 local terms energy: -607.425160 where: bonds (distance) C4'-P energy: -113.279 bonds (distance) P-C4' energy: -120.148 flat angles C4'-P-C4' energy: -137.339 flat angles P-C4'-P energy: -86.843 tors. eta vs tors. theta energy: -149.816 Dist. restrs. and SS energy: 8.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1930.676053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.676053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.808465 (E_RNA) where: Base-Base interactions energy: -1374.861 where: short stacking energy: -575.215 Base-Backbone interact. energy: -3.069 local terms energy: -568.878159 where: bonds (distance) C4'-P energy: -97.008 bonds (distance) P-C4' energy: -116.330 flat angles C4'-P-C4' energy: -134.149 flat angles P-C4'-P energy: -73.197 tors. eta vs tors. theta energy: -148.194 Dist. restrs. and SS energy: 16.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1883.606673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.606673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.993772 (E_RNA) where: Base-Base interactions energy: -1356.977 where: short stacking energy: -531.992 Base-Backbone interact. energy: 6.239 local terms energy: -550.255453 where: bonds (distance) C4'-P energy: -99.599 bonds (distance) P-C4' energy: -101.575 flat angles C4'-P-C4' energy: -125.996 flat angles P-C4'-P energy: -68.213 tors. eta vs tors. theta energy: -154.871 Dist. restrs. and SS energy: 17.387 (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: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1698.324865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.324865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.729873 (E_RNA) where: Base-Base interactions energy: -1197.251 where: short stacking energy: -510.225 Base-Backbone interact. energy: -4.426 local terms energy: -515.052511 where: bonds (distance) C4'-P energy: -96.477 bonds (distance) P-C4' energy: -114.915 flat angles C4'-P-C4' energy: -108.513 flat angles P-C4'-P energy: -77.929 tors. eta vs tors. theta energy: -117.219 Dist. restrs. and SS energy: 18.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1477.755120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.755120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.293721 (E_RNA) where: Base-Base interactions energy: -1046.582 where: short stacking energy: -420.192 Base-Backbone interact. energy: -0.744 local terms energy: -460.968291 where: bonds (distance) C4'-P energy: -102.574 bonds (distance) P-C4' energy: -112.383 flat angles C4'-P-C4' energy: -78.567 flat angles P-C4'-P energy: -69.558 tors. eta vs tors. theta energy: -97.886 Dist. restrs. and SS energy: 30.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1427.892150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.892150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.057373 (E_RNA) where: Base-Base interactions energy: -1002.906 where: short stacking energy: -392.607 Base-Backbone interact. energy: -2.777 local terms energy: -448.374401 where: bonds (distance) C4'-P energy: -108.657 bonds (distance) P-C4' energy: -78.266 flat angles C4'-P-C4' energy: -108.269 flat angles P-C4'-P energy: -44.626 tors. eta vs tors. theta energy: -108.556 Dist. restrs. and SS energy: 26.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1342.789030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.789030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.927898 (E_RNA) where: Base-Base interactions energy: -948.174 where: short stacking energy: -381.216 Base-Backbone interact. energy: -5.081 local terms energy: -426.673291 where: bonds (distance) C4'-P energy: -82.427 bonds (distance) P-C4' energy: -110.498 flat angles C4'-P-C4' energy: -111.758 flat angles P-C4'-P energy: -51.130 tors. eta vs tors. theta energy: -70.861 Dist. restrs. and SS energy: 37.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -2215.191515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.191515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.972778 (E_RNA) where: Base-Base interactions energy: -1545.943 where: short stacking energy: -608.518 Base-Backbone interact. energy: -4.318 local terms energy: -680.712562 where: bonds (distance) C4'-P energy: -124.704 bonds (distance) P-C4' energy: -135.126 flat angles C4'-P-C4' energy: -147.770 flat angles P-C4'-P energy: -102.478 tors. eta vs tors. theta energy: -170.634 Dist. restrs. and SS energy: 15.781 (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: 105 Temperature: 0.950000 Total energy: -2131.969626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.969626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.248401 (E_RNA) where: Base-Base interactions energy: -1501.346 where: short stacking energy: -587.519 Base-Backbone interact. energy: 3.803 local terms energy: -643.705246 where: bonds (distance) C4'-P energy: -120.920 bonds (distance) P-C4' energy: -114.993 flat angles C4'-P-C4' energy: -141.495 flat angles P-C4'-P energy: -99.083 tors. eta vs tors. theta energy: -167.214 Dist. restrs. and SS energy: 9.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -2075.437579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.437579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.397226 (E_RNA) where: Base-Base interactions energy: -1463.518 where: short stacking energy: -594.327 Base-Backbone interact. energy: 5.048 local terms energy: -630.926915 where: bonds (distance) C4'-P energy: -113.442 bonds (distance) P-C4' energy: -124.065 flat angles C4'-P-C4' energy: -132.752 flat angles P-C4'-P energy: -90.243 tors. eta vs tors. theta energy: -170.424 Dist. restrs. and SS energy: 13.960 (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: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1976.074214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.074214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.675409 (E_RNA) where: Base-Base interactions energy: -1394.811 where: short stacking energy: -575.189 Base-Backbone interact. energy: -3.510 local terms energy: -586.354211 where: bonds (distance) C4'-P energy: -103.570 bonds (distance) P-C4' energy: -110.826 flat angles C4'-P-C4' energy: -122.773 flat angles P-C4'-P energy: -87.254 tors. eta vs tors. theta energy: -161.932 Dist. restrs. and SS energy: 8.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1953.655687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.655687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.545599 (E_RNA) where: Base-Base interactions energy: -1399.736 where: short stacking energy: -527.224 Base-Backbone interact. energy: -0.769 local terms energy: -571.040726 where: bonds (distance) C4'-P energy: -103.745 bonds (distance) P-C4' energy: -107.048 flat angles C4'-P-C4' energy: -122.190 flat angles P-C4'-P energy: -86.888 tors. eta vs tors. theta energy: -151.170 Dist. restrs. and SS energy: 17.890 (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: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1833.051508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.051508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.080656 (E_RNA) where: Base-Base interactions energy: -1274.979 where: short stacking energy: -510.975 Base-Backbone interact. energy: -1.132 local terms energy: -568.969517 where: bonds (distance) C4'-P energy: -104.990 bonds (distance) P-C4' energy: -111.444 flat angles C4'-P-C4' energy: -125.761 flat angles P-C4'-P energy: -91.730 tors. eta vs tors. theta energy: -135.044 Dist. restrs. and SS energy: 12.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1688.418905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.418905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.241610 (E_RNA) where: Base-Base interactions energy: -1183.179 where: short stacking energy: -454.689 Base-Backbone interact. energy: 0.867 local terms energy: -520.929561 where: bonds (distance) C4'-P energy: -114.824 bonds (distance) P-C4' energy: -112.828 flat angles C4'-P-C4' energy: -113.702 flat angles P-C4'-P energy: -59.114 tors. eta vs tors. theta energy: -120.462 Dist. restrs. and SS energy: 14.823 (S_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: -1510.958421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.958421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.487525 (E_RNA) where: Base-Base interactions energy: -1068.333 where: short stacking energy: -459.105 Base-Backbone interact. energy: -0.587 local terms energy: -475.567302 where: bonds (distance) C4'-P energy: -92.952 bonds (distance) P-C4' energy: -90.216 flat angles C4'-P-C4' energy: -97.969 flat angles P-C4'-P energy: -76.242 tors. eta vs tors. theta energy: -118.188 Dist. restrs. and SS energy: 33.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1460.960458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.960458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.116925 (E_RNA) where: Base-Base interactions energy: -994.556 where: short stacking energy: -398.866 Base-Backbone interact. energy: 0.111 local terms energy: -485.671758 where: bonds (distance) C4'-P energy: -99.438 bonds (distance) P-C4' energy: -115.311 flat angles C4'-P-C4' energy: -109.563 flat angles P-C4'-P energy: -51.425 tors. eta vs tors. theta energy: -109.935 Dist. restrs. and SS energy: 19.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1423.294497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.294497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.424086 (E_RNA) where: Base-Base interactions energy: -997.107 where: short stacking energy: -414.248 Base-Backbone interact. energy: -2.805 local terms energy: -447.511739 where: bonds (distance) C4'-P energy: -67.361 bonds (distance) P-C4' energy: -113.648 flat angles C4'-P-C4' energy: -96.772 flat angles P-C4'-P energy: -62.366 tors. eta vs tors. theta energy: -107.365 Dist. restrs. and SS energy: 24.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -2211.046384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.046384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.882438 (E_RNA) where: Base-Base interactions energy: -1569.884 where: short stacking energy: -651.867 Base-Backbone interact. energy: -1.088 local terms energy: -656.910347 where: bonds (distance) C4'-P energy: -128.387 bonds (distance) P-C4' energy: -107.396 flat angles C4'-P-C4' energy: -148.413 flat angles P-C4'-P energy: -91.081 tors. eta vs tors. theta energy: -181.633 Dist. restrs. and SS energy: 16.836 (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: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -2175.589373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.589373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.816195 (E_RNA) where: Base-Base interactions energy: -1537.654 where: short stacking energy: -600.913 Base-Backbone interact. energy: 1.042 local terms energy: -648.204920 where: bonds (distance) C4'-P energy: -121.257 bonds (distance) P-C4' energy: -125.262 flat angles C4'-P-C4' energy: -128.128 flat angles P-C4'-P energy: -100.457 tors. eta vs tors. theta energy: -173.102 Dist. restrs. and SS energy: 9.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -2036.433492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.433492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.150124 (E_RNA) where: Base-Base interactions energy: -1431.459 where: short stacking energy: -578.113 Base-Backbone interact. energy: 0.113 local terms energy: -617.804283 where: bonds (distance) C4'-P energy: -104.310 bonds (distance) P-C4' energy: -120.008 flat angles C4'-P-C4' energy: -134.952 flat angles P-C4'-P energy: -98.555 tors. eta vs tors. theta energy: -159.980 Dist. restrs. and SS energy: 12.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -2021.273794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.273794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.733954 (E_RNA) where: Base-Base interactions energy: -1404.805 where: short stacking energy: -549.688 Base-Backbone interact. energy: 0.084 local terms energy: -625.012556 where: bonds (distance) C4'-P energy: -113.043 bonds (distance) P-C4' energy: -127.388 flat angles C4'-P-C4' energy: -145.505 flat angles P-C4'-P energy: -81.411 tors. eta vs tors. theta energy: -157.665 Dist. restrs. and SS energy: 8.460 (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: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1960.621520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.621520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.559461 (E_RNA) where: Base-Base interactions energy: -1389.145 where: short stacking energy: -573.748 Base-Backbone interact. energy: 2.098 local terms energy: -587.512117 where: bonds (distance) C4'-P energy: -110.548 bonds (distance) P-C4' energy: -104.092 flat angles C4'-P-C4' energy: -136.190 flat angles P-C4'-P energy: -72.981 tors. eta vs tors. theta energy: -163.701 Dist. restrs. and SS energy: 13.938 (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: 106 Temperature: 1.150000 Total energy: -1803.375529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.375529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.897377 (E_RNA) where: Base-Base interactions energy: -1293.261 where: short stacking energy: -515.499 Base-Backbone interact. energy: -2.530 local terms energy: -519.106115 where: bonds (distance) C4'-P energy: -100.096 bonds (distance) P-C4' energy: -112.478 flat angles C4'-P-C4' energy: -107.357 flat angles P-C4'-P energy: -60.684 tors. eta vs tors. theta energy: -138.492 Dist. restrs. and SS energy: 11.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1671.525071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.525071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.361252 (E_RNA) where: Base-Base interactions energy: -1194.810 where: short stacking energy: -480.003 Base-Backbone interact. energy: -1.050 local terms energy: -505.501189 where: bonds (distance) C4'-P energy: -95.911 bonds (distance) P-C4' energy: -108.212 flat angles C4'-P-C4' energy: -115.264 flat angles P-C4'-P energy: -69.257 tors. eta vs tors. theta energy: -116.858 Dist. restrs. and SS energy: 29.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1466.841987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.841987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.890660 (E_RNA) where: Base-Base interactions energy: -1009.621 where: short stacking energy: -424.860 Base-Backbone interact. energy: 1.933 local terms energy: -488.202909 where: bonds (distance) C4'-P energy: -84.414 bonds (distance) P-C4' energy: -101.973 flat angles C4'-P-C4' energy: -110.704 flat angles P-C4'-P energy: -76.318 tors. eta vs tors. theta energy: -114.793 Dist. restrs. and SS energy: 29.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1528.434509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.434509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.518420 (E_RNA) where: Base-Base interactions energy: -1102.071 where: short stacking energy: -451.074 Base-Backbone interact. energy: 2.535 local terms energy: -450.982412 where: bonds (distance) C4'-P energy: -81.209 bonds (distance) P-C4' energy: -87.440 flat angles C4'-P-C4' energy: -113.300 flat angles P-C4'-P energy: -59.290 tors. eta vs tors. theta energy: -109.744 Dist. restrs. and SS energy: 22.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1412.646347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.646347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.064695 (E_RNA) where: Base-Base interactions energy: -961.429 where: short stacking energy: -378.665 Base-Backbone interact. energy: 4.401 local terms energy: -471.036657 where: bonds (distance) C4'-P energy: -90.979 bonds (distance) P-C4' energy: -108.580 flat angles C4'-P-C4' energy: -108.143 flat angles P-C4'-P energy: -65.403 tors. eta vs tors. theta energy: -97.931 Dist. restrs. and SS energy: 15.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -2194.129036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.129036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.690278 (E_RNA) where: Base-Base interactions energy: -1553.427 where: short stacking energy: -642.909 Base-Backbone interact. energy: -3.310 local terms energy: -654.953464 where: bonds (distance) C4'-P energy: -124.115 bonds (distance) P-C4' energy: -111.307 flat angles C4'-P-C4' energy: -140.002 flat angles P-C4'-P energy: -99.859 tors. eta vs tors. theta energy: -179.671 Dist. restrs. and SS energy: 17.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -2193.370943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.370943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.882975 (E_RNA) where: Base-Base interactions energy: -1542.450 where: short stacking energy: -620.897 Base-Backbone interact. energy: -0.613 local terms energy: -659.819405 where: bonds (distance) C4'-P energy: -118.486 bonds (distance) P-C4' energy: -130.435 flat angles C4'-P-C4' energy: -136.857 flat angles P-C4'-P energy: -98.791 tors. eta vs tors. theta energy: -175.250 Dist. restrs. and SS energy: 9.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -2028.771403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.771403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.387324 (E_RNA) where: Base-Base interactions energy: -1430.577 where: short stacking energy: -574.007 Base-Backbone interact. energy: -4.238 local terms energy: -607.571587 where: bonds (distance) C4'-P energy: -107.443 bonds (distance) P-C4' energy: -113.202 flat angles C4'-P-C4' energy: -126.906 flat angles P-C4'-P energy: -88.818 tors. eta vs tors. theta energy: -171.202 Dist. restrs. and SS energy: 13.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -2013.560105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.560105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.471202 (E_RNA) where: Base-Base interactions energy: -1414.265 where: short stacking energy: -579.709 Base-Backbone interact. energy: -2.211 local terms energy: -609.995257 where: bonds (distance) C4'-P energy: -111.317 bonds (distance) P-C4' energy: -109.952 flat angles C4'-P-C4' energy: -133.732 flat angles P-C4'-P energy: -93.626 tors. eta vs tors. theta energy: -161.368 Dist. restrs. and SS energy: 12.911 (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: 107 Temperature: 1.100000 Total energy: -1998.996523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.996523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.201403 (E_RNA) where: Base-Base interactions energy: -1422.371 where: short stacking energy: -564.298 Base-Backbone interact. energy: 1.255 local terms energy: -593.086078 where: bonds (distance) C4'-P energy: -109.450 bonds (distance) P-C4' energy: -110.685 flat angles C4'-P-C4' energy: -128.985 flat angles P-C4'-P energy: -81.285 tors. eta vs tors. theta energy: -162.682 Dist. restrs. and SS energy: 15.205 (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: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1810.997221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.997221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.260190 (E_RNA) where: Base-Base interactions energy: -1303.311 where: short stacking energy: -522.546 Base-Backbone interact. energy: -2.185 local terms energy: -525.764969 where: bonds (distance) C4'-P energy: -103.009 bonds (distance) P-C4' energy: -86.329 flat angles C4'-P-C4' energy: -129.898 flat angles P-C4'-P energy: -75.254 tors. eta vs tors. theta energy: -131.275 Dist. restrs. and SS energy: 20.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1723.838805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.838805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.614142 (E_RNA) where: Base-Base interactions energy: -1209.191 where: short stacking energy: -490.995 Base-Backbone interact. energy: -0.278 local terms energy: -537.145019 where: bonds (distance) C4'-P energy: -106.565 bonds (distance) P-C4' energy: -108.952 flat angles C4'-P-C4' energy: -118.502 flat angles P-C4'-P energy: -76.384 tors. eta vs tors. theta energy: -126.742 Dist. restrs. and SS energy: 22.775 (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: 107 Temperature: 1.250000 Total energy: -1522.718706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.718706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.942670 (E_RNA) where: Base-Base interactions energy: -1048.529 where: short stacking energy: -407.539 Base-Backbone interact. energy: 0.902 local terms energy: -499.315831 where: bonds (distance) C4'-P energy: -107.815 bonds (distance) P-C4' energy: -113.243 flat angles C4'-P-C4' energy: -110.529 flat angles P-C4'-P energy: -72.523 tors. eta vs tors. theta energy: -95.206 Dist. restrs. and SS energy: 24.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1508.281038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.281038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.422066 (E_RNA) where: Base-Base interactions energy: -1071.700 where: short stacking energy: -409.792 Base-Backbone interact. energy: 0.317 local terms energy: -462.038569 where: bonds (distance) C4'-P energy: -93.061 bonds (distance) P-C4' energy: -105.277 flat angles C4'-P-C4' energy: -108.799 flat angles P-C4'-P energy: -63.067 tors. eta vs tors. theta energy: -91.835 Dist. restrs. and SS energy: 25.141 (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: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1405.143002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.143002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.877621 (E_RNA) where: Base-Base interactions energy: -978.345 where: short stacking energy: -396.451 Base-Backbone interact. energy: 3.241 local terms energy: -453.773969 where: bonds (distance) C4'-P energy: -95.419 bonds (distance) P-C4' energy: -103.161 flat angles C4'-P-C4' energy: -93.503 flat angles P-C4'-P energy: -59.666 tors. eta vs tors. theta energy: -102.025 Dist. restrs. and SS energy: 23.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -2172.382370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.382370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.189823 (E_RNA) where: Base-Base interactions energy: -1531.488 where: short stacking energy: -604.250 Base-Backbone interact. energy: 1.836 local terms energy: -659.537280 where: bonds (distance) C4'-P energy: -119.314 bonds (distance) P-C4' energy: -120.138 flat angles C4'-P-C4' energy: -142.312 flat angles P-C4'-P energy: -99.675 tors. eta vs tors. theta energy: -178.099 Dist. restrs. and SS energy: 16.807 (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: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -2173.463690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.463690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.633285 (E_RNA) where: Base-Base interactions energy: -1532.391 where: short stacking energy: -598.557 Base-Backbone interact. energy: -0.536 local terms energy: -648.706158 where: bonds (distance) C4'-P energy: -130.144 bonds (distance) P-C4' energy: -111.949 flat angles C4'-P-C4' energy: -140.832 flat angles P-C4'-P energy: -92.398 tors. eta vs tors. theta energy: -173.383 Dist. restrs. and SS energy: 8.170 (S_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: 108 Temperature: 1.000000 Total energy: -2058.535180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.535180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.379855 (E_RNA) where: Base-Base interactions energy: -1418.653 where: short stacking energy: -571.152 Base-Backbone interact. energy: -3.292 local terms energy: -648.435698 where: bonds (distance) C4'-P energy: -124.399 bonds (distance) P-C4' energy: -125.834 flat angles C4'-P-C4' energy: -141.926 flat angles P-C4'-P energy: -88.873 tors. eta vs tors. theta energy: -167.404 Dist. restrs. and SS energy: 11.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -2006.527342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.527342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.153075 (E_RNA) where: Base-Base interactions energy: -1437.035 where: short stacking energy: -600.878 Base-Backbone interact. energy: -2.459 local terms energy: -578.659331 where: bonds (distance) C4'-P energy: -93.980 bonds (distance) P-C4' energy: -104.728 flat angles C4'-P-C4' energy: -136.489 flat angles P-C4'-P energy: -83.740 tors. eta vs tors. theta energy: -159.723 Dist. restrs. and SS energy: 11.626 (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: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -2009.820217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.820217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.379648 (E_RNA) where: Base-Base interactions energy: -1426.142 where: short stacking energy: -570.640 Base-Backbone interact. energy: -2.182 local terms energy: -601.054869 where: bonds (distance) C4'-P energy: -123.899 bonds (distance) P-C4' energy: -106.662 flat angles C4'-P-C4' energy: -130.877 flat angles P-C4'-P energy: -78.664 tors. eta vs tors. theta energy: -160.953 Dist. restrs. and SS energy: 19.559 (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: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1811.023655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.023655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.540121 (E_RNA) where: Base-Base interactions energy: -1276.345 where: short stacking energy: -518.699 Base-Backbone interact. energy: 0.429 local terms energy: -548.623865 where: bonds (distance) C4'-P energy: -85.389 bonds (distance) P-C4' energy: -114.209 flat angles C4'-P-C4' energy: -131.635 flat angles P-C4'-P energy: -80.453 tors. eta vs tors. theta energy: -136.938 Dist. restrs. and SS energy: 13.516 (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: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1689.783698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.783698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.742483 (E_RNA) where: Base-Base interactions energy: -1178.762 where: short stacking energy: -491.679 Base-Backbone interact. energy: -0.166 local terms energy: -529.813897 where: bonds (distance) C4'-P energy: -87.509 bonds (distance) P-C4' energy: -113.150 flat angles C4'-P-C4' energy: -114.500 flat angles P-C4'-P energy: -77.933 tors. eta vs tors. theta energy: -136.722 Dist. restrs. and SS energy: 18.959 (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: 108 Temperature: 1.250000 Total energy: -1530.658851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.658851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.393697 (E_RNA) where: Base-Base interactions energy: -1084.939 where: short stacking energy: -436.278 Base-Backbone interact. energy: -0.971 local terms energy: -471.483284 where: bonds (distance) C4'-P energy: -95.268 bonds (distance) P-C4' energy: -101.513 flat angles C4'-P-C4' energy: -113.783 flat angles P-C4'-P energy: -56.481 tors. eta vs tors. theta energy: -104.438 Dist. restrs. and SS energy: 26.735 (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: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1422.183376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.183376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.436889 (E_RNA) where: Base-Base interactions energy: -1000.150 where: short stacking energy: -406.532 Base-Backbone interact. energy: 1.315 local terms energy: -452.601851 where: bonds (distance) C4'-P energy: -88.642 bonds (distance) P-C4' energy: -94.798 flat angles C4'-P-C4' energy: -106.392 flat angles P-C4'-P energy: -73.829 tors. eta vs tors. theta energy: -88.941 Dist. restrs. and SS energy: 29.254 (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: 108 Temperature: 1.350000 Total energy: -1433.361768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.361768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.147549 (E_RNA) where: Base-Base interactions energy: -1006.986 where: short stacking energy: -394.180 Base-Backbone interact. energy: -0.582 local terms energy: -451.578742 where: bonds (distance) C4'-P energy: -102.280 bonds (distance) P-C4' energy: -83.481 flat angles C4'-P-C4' energy: -97.534 flat angles P-C4'-P energy: -78.758 tors. eta vs tors. theta energy: -89.527 Dist. restrs. and SS energy: 25.786 (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: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -2166.906423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.906423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.713097 (E_RNA) where: Base-Base interactions energy: -1501.659 where: short stacking energy: -620.611 Base-Backbone interact. energy: -3.014 local terms energy: -680.039741 where: bonds (distance) C4'-P energy: -126.362 bonds (distance) P-C4' energy: -129.182 flat angles C4'-P-C4' energy: -145.198 flat angles P-C4'-P energy: -104.043 tors. eta vs tors. theta energy: -175.255 Dist. restrs. and SS energy: 17.807 (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: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -2167.003103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.003103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.575549 (E_RNA) where: Base-Base interactions energy: -1534.573 where: short stacking energy: -630.542 Base-Backbone interact. energy: -2.566 local terms energy: -639.436894 where: bonds (distance) C4'-P energy: -124.526 bonds (distance) P-C4' energy: -112.879 flat angles C4'-P-C4' energy: -134.783 flat angles P-C4'-P energy: -91.114 tors. eta vs tors. theta energy: -176.136 Dist. restrs. and SS energy: 9.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -2087.452533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.452533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.709281 (E_RNA) where: Base-Base interactions energy: -1447.909 where: short stacking energy: -589.246 Base-Backbone interact. energy: -1.943 local terms energy: -644.856999 where: bonds (distance) C4'-P energy: -125.086 bonds (distance) P-C4' energy: -115.874 flat angles C4'-P-C4' energy: -141.248 flat angles P-C4'-P energy: -95.581 tors. eta vs tors. theta energy: -167.068 Dist. restrs. and SS energy: 7.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1994.180043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.180043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.934185 (E_RNA) where: Base-Base interactions energy: -1449.008 where: short stacking energy: -542.978 Base-Backbone interact. energy: -4.013 local terms energy: -560.913788 where: bonds (distance) C4'-P energy: -110.216 bonds (distance) P-C4' energy: -102.162 flat angles C4'-P-C4' energy: -133.476 flat angles P-C4'-P energy: -72.078 tors. eta vs tors. theta energy: -142.983 Dist. restrs. and SS energy: 19.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1937.966586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.966586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.804643 (E_RNA) where: Base-Base interactions energy: -1372.082 where: short stacking energy: -573.643 Base-Backbone interact. energy: -1.227 local terms energy: -578.494733 where: bonds (distance) C4'-P energy: -116.761 bonds (distance) P-C4' energy: -114.975 flat angles C4'-P-C4' energy: -120.191 flat angles P-C4'-P energy: -74.371 tors. eta vs tors. theta energy: -152.196 Dist. restrs. and SS energy: 13.838 (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: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1837.470611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.470611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.826091 (E_RNA) where: Base-Base interactions energy: -1315.127 where: short stacking energy: -549.977 Base-Backbone interact. energy: 1.592 local terms energy: -542.290518 where: bonds (distance) C4'-P energy: -111.627 bonds (distance) P-C4' energy: -89.334 flat angles C4'-P-C4' energy: -116.285 flat angles P-C4'-P energy: -71.316 tors. eta vs tors. theta energy: -153.728 Dist. restrs. and SS energy: 18.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1733.970910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.970910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.204019 (E_RNA) where: Base-Base interactions energy: -1261.859 where: short stacking energy: -523.573 Base-Backbone interact. energy: 1.209 local terms energy: -500.554365 where: bonds (distance) C4'-P energy: -88.032 bonds (distance) P-C4' energy: -101.754 flat angles C4'-P-C4' energy: -107.931 flat angles P-C4'-P energy: -78.971 tors. eta vs tors. theta energy: -123.867 Dist. restrs. and SS energy: 27.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1563.996558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.996558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.475610 (E_RNA) where: Base-Base interactions energy: -1063.243 where: short stacking energy: -435.859 Base-Backbone interact. energy: 6.728 local terms energy: -524.959919 where: bonds (distance) C4'-P energy: -107.098 bonds (distance) P-C4' energy: -110.181 flat angles C4'-P-C4' energy: -107.171 flat angles P-C4'-P energy: -79.457 tors. eta vs tors. theta energy: -121.053 Dist. restrs. and SS energy: 17.479 (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: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1384.572813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.572813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.056292 (E_RNA) where: Base-Base interactions energy: -949.311 where: short stacking energy: -376.665 Base-Backbone interact. energy: -1.039 local terms energy: -471.706232 where: bonds (distance) C4'-P energy: -108.280 bonds (distance) P-C4' energy: -97.713 flat angles C4'-P-C4' energy: -110.995 flat angles P-C4'-P energy: -68.721 tors. eta vs tors. theta energy: -85.997 Dist. restrs. and SS energy: 37.483 (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: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1486.021380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.021380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.175386 (E_RNA) where: Base-Base interactions energy: -1044.664 where: short stacking energy: -423.601 Base-Backbone interact. energy: 5.764 local terms energy: -464.275157 where: bonds (distance) C4'-P energy: -109.306 bonds (distance) P-C4' energy: -106.014 flat angles C4'-P-C4' energy: -103.112 flat angles P-C4'-P energy: -41.095 tors. eta vs tors. theta energy: -104.748 Dist. restrs. and SS energy: 17.154 (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: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -2194.204328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.204328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.369522 (E_RNA) where: Base-Base interactions energy: -1561.609 where: short stacking energy: -633.273 Base-Backbone interact. energy: -2.405 local terms energy: -639.355703 where: bonds (distance) C4'-P energy: -122.629 bonds (distance) P-C4' energy: -117.569 flat angles C4'-P-C4' energy: -127.962 flat angles P-C4'-P energy: -91.840 tors. eta vs tors. theta energy: -179.356 Dist. restrs. and SS energy: 9.165 (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: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -2098.656293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.656293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.754066 (E_RNA) where: Base-Base interactions energy: -1473.116 where: short stacking energy: -622.374 Base-Backbone interact. energy: -3.998 local terms energy: -639.640055 where: bonds (distance) C4'-P energy: -115.170 bonds (distance) P-C4' energy: -133.501 flat angles C4'-P-C4' energy: -136.252 flat angles P-C4'-P energy: -92.065 tors. eta vs tors. theta energy: -162.652 Dist. restrs. and SS energy: 18.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -2048.075661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.075661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.037936 (E_RNA) where: Base-Base interactions energy: -1415.714 where: short stacking energy: -580.810 Base-Backbone interact. energy: -3.539 local terms energy: -642.784434 where: bonds (distance) C4'-P energy: -122.001 bonds (distance) P-C4' energy: -124.782 flat angles C4'-P-C4' energy: -129.536 flat angles P-C4'-P energy: -91.718 tors. eta vs tors. theta energy: -174.747 Dist. restrs. and SS energy: 13.962 (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: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -2026.843024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.843024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.448845 (E_RNA) where: Base-Base interactions energy: -1437.077 where: short stacking energy: -559.559 Base-Backbone interact. energy: -1.800 local terms energy: -610.571946 where: bonds (distance) C4'-P energy: -107.188 bonds (distance) P-C4' energy: -114.753 flat angles C4'-P-C4' energy: -140.966 flat angles P-C4'-P energy: -88.295 tors. eta vs tors. theta energy: -159.372 Dist. restrs. and SS energy: 22.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1915.888730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.888730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.383333 (E_RNA) where: Base-Base interactions energy: -1346.531 where: short stacking energy: -560.051 Base-Backbone interact. energy: -0.188 local terms energy: -583.664284 where: bonds (distance) C4'-P energy: -110.151 bonds (distance) P-C4' energy: -113.121 flat angles C4'-P-C4' energy: -127.780 flat angles P-C4'-P energy: -73.928 tors. eta vs tors. theta energy: -158.686 Dist. restrs. and SS energy: 14.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1870.887428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.887428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.716309 (E_RNA) where: Base-Base interactions energy: -1325.514 where: short stacking energy: -520.859 Base-Backbone interact. energy: -0.230 local terms energy: -560.972053 where: bonds (distance) C4'-P energy: -108.266 bonds (distance) P-C4' energy: -110.809 flat angles C4'-P-C4' energy: -122.825 flat angles P-C4'-P energy: -71.536 tors. eta vs tors. theta energy: -147.536 Dist. restrs. and SS energy: 15.829 (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: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1693.668370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.668370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.013165 (E_RNA) where: Base-Base interactions energy: -1206.122 where: short stacking energy: -493.950 Base-Backbone interact. energy: 7.367 local terms energy: -524.258147 where: bonds (distance) C4'-P energy: -87.639 bonds (distance) P-C4' energy: -113.224 flat angles C4'-P-C4' energy: -113.797 flat angles P-C4'-P energy: -73.893 tors. eta vs tors. theta energy: -135.704 Dist. restrs. and SS energy: 29.345 (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: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1619.948284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.948284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.858519 (E_RNA) where: Base-Base interactions energy: -1119.182 where: short stacking energy: -437.909 Base-Backbone interact. energy: 1.552 local terms energy: -523.228710 where: bonds (distance) C4'-P energy: -114.083 bonds (distance) P-C4' energy: -102.701 flat angles C4'-P-C4' energy: -117.637 flat angles P-C4'-P energy: -80.026 tors. eta vs tors. theta energy: -108.782 Dist. restrs. and SS energy: 20.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1504.285819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.285819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.118181 (E_RNA) where: Base-Base interactions energy: -1033.040 where: short stacking energy: -436.543 Base-Backbone interact. energy: -3.097 local terms energy: -482.981849 where: bonds (distance) C4'-P energy: -106.454 bonds (distance) P-C4' energy: -93.383 flat angles C4'-P-C4' energy: -102.214 flat angles P-C4'-P energy: -57.346 tors. eta vs tors. theta energy: -123.585 Dist. restrs. and SS energy: 14.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1354.029265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.029265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.825958 (E_RNA) where: Base-Base interactions energy: -973.107 where: short stacking energy: -396.775 Base-Backbone interact. energy: -2.797 local terms energy: -421.922297 where: bonds (distance) C4'-P energy: -83.195 bonds (distance) P-C4' energy: -94.018 flat angles C4'-P-C4' energy: -105.450 flat angles P-C4'-P energy: -51.498 tors. eta vs tors. theta energy: -87.761 Dist. restrs. and SS energy: 43.797 (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: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -2206.152244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.152244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.807958 (E_RNA) where: Base-Base interactions energy: -1552.983 where: short stacking energy: -633.746 Base-Backbone interact. energy: -1.163 local terms energy: -661.662747 where: bonds (distance) C4'-P energy: -123.802 bonds (distance) P-C4' energy: -124.304 flat angles C4'-P-C4' energy: -135.632 flat angles P-C4'-P energy: -91.737 tors. eta vs tors. theta energy: -186.188 Dist. restrs. and SS energy: 9.656 (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: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -2123.465297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.465297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.494456 (E_RNA) where: Base-Base interactions energy: -1481.405 where: short stacking energy: -607.760 Base-Backbone interact. energy: -4.717 local terms energy: -648.372334 where: bonds (distance) C4'-P energy: -109.990 bonds (distance) P-C4' energy: -130.977 flat angles C4'-P-C4' energy: -132.494 flat angles P-C4'-P energy: -99.829 tors. eta vs tors. theta energy: -175.081 Dist. restrs. and SS energy: 11.029 (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: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -2081.149197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.149197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.351940 (E_RNA) where: Base-Base interactions energy: -1442.641 where: short stacking energy: -599.794 Base-Backbone interact. energy: -0.249 local terms energy: -656.462693 where: bonds (distance) C4'-P energy: -131.136 bonds (distance) P-C4' energy: -120.037 flat angles C4'-P-C4' energy: -146.332 flat angles P-C4'-P energy: -93.289 tors. eta vs tors. theta energy: -165.669 Dist. restrs. and SS energy: 18.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -2054.863441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.863441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.642778 (E_RNA) where: Base-Base interactions energy: -1479.513 where: short stacking energy: -594.111 Base-Backbone interact. energy: -2.996 local terms energy: -594.133809 where: bonds (distance) C4'-P energy: -103.499 bonds (distance) P-C4' energy: -112.120 flat angles C4'-P-C4' energy: -128.500 flat angles P-C4'-P energy: -88.725 tors. eta vs tors. theta energy: -161.290 Dist. restrs. and SS energy: 21.779 (S_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: 111 Temperature: 1.100000 Total energy: -1963.528668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.528668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.474617 (E_RNA) where: Base-Base interactions energy: -1381.225 where: short stacking energy: -552.142 Base-Backbone interact. energy: 0.201 local terms energy: -593.451271 where: bonds (distance) C4'-P energy: -123.905 bonds (distance) P-C4' energy: -114.982 flat angles C4'-P-C4' energy: -122.242 flat angles P-C4'-P energy: -63.039 tors. eta vs tors. theta energy: -169.284 Dist. restrs. and SS energy: 10.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1864.803270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.803270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.328879 (E_RNA) where: Base-Base interactions energy: -1314.344 where: short stacking energy: -521.347 Base-Backbone interact. energy: 1.261 local terms energy: -566.246379 where: bonds (distance) C4'-P energy: -106.725 bonds (distance) P-C4' energy: -111.250 flat angles C4'-P-C4' energy: -132.590 flat angles P-C4'-P energy: -77.752 tors. eta vs tors. theta energy: -137.930 Dist. restrs. and SS energy: 14.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1776.986767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.986767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.863716 (E_RNA) where: Base-Base interactions energy: -1243.876 where: short stacking energy: -505.019 Base-Backbone interact. energy: -1.774 local terms energy: -554.214340 where: bonds (distance) C4'-P energy: -102.830 bonds (distance) P-C4' energy: -116.784 flat angles C4'-P-C4' energy: -106.622 flat angles P-C4'-P energy: -80.744 tors. eta vs tors. theta energy: -147.235 Dist. restrs. and SS energy: 22.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1559.570902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.570902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.798374 (E_RNA) where: Base-Base interactions energy: -1068.847 where: short stacking energy: -436.606 Base-Backbone interact. energy: -4.231 local terms energy: -504.720281 where: bonds (distance) C4'-P energy: -99.625 bonds (distance) P-C4' energy: -103.369 flat angles C4'-P-C4' energy: -114.834 flat angles P-C4'-P energy: -65.431 tors. eta vs tors. theta energy: -121.461 Dist. restrs. and SS energy: 18.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1515.272477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.272477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.737184 (E_RNA) where: Base-Base interactions energy: -1102.594 where: short stacking energy: -442.763 Base-Backbone interact. energy: 1.985 local terms energy: -437.128390 where: bonds (distance) C4'-P energy: -95.376 bonds (distance) P-C4' energy: -93.018 flat angles C4'-P-C4' energy: -90.796 flat angles P-C4'-P energy: -55.483 tors. eta vs tors. theta energy: -102.455 Dist. restrs. and SS energy: 22.465 (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: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1406.781004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.781004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.374026 (E_RNA) where: Base-Base interactions energy: -956.883 where: short stacking energy: -374.264 Base-Backbone interact. energy: -0.697 local terms energy: -480.794569 where: bonds (distance) C4'-P energy: -99.350 bonds (distance) P-C4' energy: -115.137 flat angles C4'-P-C4' energy: -108.371 flat angles P-C4'-P energy: -56.109 tors. eta vs tors. theta energy: -101.828 Dist. restrs. and SS energy: 31.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -2230.662557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.662557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.022848 (E_RNA) where: Base-Base interactions energy: -1558.412 where: short stacking energy: -643.090 Base-Backbone interact. energy: 4.465 local terms energy: -688.076588 where: bonds (distance) C4'-P energy: -122.261 bonds (distance) P-C4' energy: -139.278 flat angles C4'-P-C4' energy: -144.103 flat angles P-C4'-P energy: -95.098 tors. eta vs tors. theta energy: -187.336 Dist. restrs. and SS energy: 11.360 (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: 112 Temperature: 0.950000 Total energy: -2159.587524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.587524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.298109 (E_RNA) where: Base-Base interactions energy: -1500.168 where: short stacking energy: -619.483 Base-Backbone interact. energy: 3.836 local terms energy: -673.966296 where: bonds (distance) C4'-P energy: -126.935 bonds (distance) P-C4' energy: -127.313 flat angles C4'-P-C4' energy: -145.144 flat angles P-C4'-P energy: -100.353 tors. eta vs tors. theta energy: -174.221 Dist. restrs. and SS energy: 10.711 (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: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -2081.264131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.264131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.229743 (E_RNA) where: Base-Base interactions energy: -1469.161 where: short stacking energy: -609.593 Base-Backbone interact. energy: -1.457 local terms energy: -629.611525 where: bonds (distance) C4'-P energy: -112.792 bonds (distance) P-C4' energy: -118.150 flat angles C4'-P-C4' energy: -133.950 flat angles P-C4'-P energy: -91.541 tors. eta vs tors. theta energy: -173.179 Dist. restrs. and SS energy: 18.966 (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: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -2041.074275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.074275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.742273 (E_RNA) where: Base-Base interactions energy: -1470.582 where: short stacking energy: -562.308 Base-Backbone interact. energy: -1.131 local terms energy: -585.029849 where: bonds (distance) C4'-P energy: -111.524 bonds (distance) P-C4' energy: -110.034 flat angles C4'-P-C4' energy: -118.160 flat angles P-C4'-P energy: -82.216 tors. eta vs tors. theta energy: -163.096 Dist. restrs. and SS energy: 15.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1918.752514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.752514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.207598 (E_RNA) where: Base-Base interactions energy: -1335.133 where: short stacking energy: -546.084 Base-Backbone interact. energy: -1.600 local terms energy: -593.474994 where: bonds (distance) C4'-P energy: -97.778 bonds (distance) P-C4' energy: -125.855 flat angles C4'-P-C4' energy: -125.285 flat angles P-C4'-P energy: -84.498 tors. eta vs tors. theta energy: -160.059 Dist. restrs. and SS energy: 11.455 (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: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1849.179425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.179425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.174041 (E_RNA) where: Base-Base interactions energy: -1317.413 where: short stacking energy: -537.316 Base-Backbone interact. energy: -1.635 local terms energy: -544.126151 where: bonds (distance) C4'-P energy: -89.185 bonds (distance) P-C4' energy: -126.316 flat angles C4'-P-C4' energy: -108.839 flat angles P-C4'-P energy: -78.878 tors. eta vs tors. theta energy: -140.909 Dist. restrs. and SS energy: 13.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1734.612014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.612014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.135220 (E_RNA) where: Base-Base interactions energy: -1209.648 where: short stacking energy: -522.314 Base-Backbone interact. energy: 1.401 local terms energy: -559.888638 where: bonds (distance) C4'-P energy: -103.032 bonds (distance) P-C4' energy: -108.858 flat angles C4'-P-C4' energy: -125.603 flat angles P-C4'-P energy: -78.134 tors. eta vs tors. theta energy: -144.262 Dist. restrs. and SS energy: 33.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1590.664436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.664436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.220465 (E_RNA) where: Base-Base interactions energy: -1104.277 where: short stacking energy: -428.195 Base-Backbone interact. energy: 1.097 local terms energy: -511.040535 where: bonds (distance) C4'-P energy: -110.934 bonds (distance) P-C4' energy: -114.270 flat angles C4'-P-C4' energy: -110.953 flat angles P-C4'-P energy: -55.862 tors. eta vs tors. theta energy: -119.021 Dist. restrs. and SS energy: 23.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1491.266631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.266631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.019304 (E_RNA) where: Base-Base interactions energy: -1066.815 where: short stacking energy: -413.351 Base-Backbone interact. energy: -1.609 local terms energy: -453.595717 where: bonds (distance) C4'-P energy: -87.578 bonds (distance) P-C4' energy: -98.502 flat angles C4'-P-C4' energy: -105.601 flat angles P-C4'-P energy: -71.550 tors. eta vs tors. theta energy: -90.365 Dist. restrs. and SS energy: 30.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1416.329112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.329112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.043842 (E_RNA) where: Base-Base interactions energy: -1029.451 where: short stacking energy: -401.807 Base-Backbone interact. energy: 7.788 local terms energy: -427.379927 where: bonds (distance) C4'-P energy: -84.125 bonds (distance) P-C4' energy: -80.355 flat angles C4'-P-C4' energy: -103.573 flat angles P-C4'-P energy: -47.799 tors. eta vs tors. theta energy: -111.528 Dist. restrs. and SS energy: 32.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -2248.706359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.706359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.193455 (E_RNA) where: Base-Base interactions energy: -1569.141 where: short stacking energy: -632.362 Base-Backbone interact. energy: 3.075 local terms energy: -695.127392 where: bonds (distance) C4'-P energy: -119.011 bonds (distance) P-C4' energy: -131.332 flat angles C4'-P-C4' energy: -157.547 flat angles P-C4'-P energy: -97.322 tors. eta vs tors. theta energy: -189.915 Dist. restrs. and SS energy: 12.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -2172.831879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.831879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.285590 (E_RNA) where: Base-Base interactions energy: -1542.995 where: short stacking energy: -596.602 Base-Backbone interact. energy: -1.959 local terms energy: -636.331401 where: bonds (distance) C4'-P energy: -113.176 bonds (distance) P-C4' energy: -120.214 flat angles C4'-P-C4' energy: -132.186 flat angles P-C4'-P energy: -89.725 tors. eta vs tors. theta energy: -181.031 Dist. restrs. and SS energy: 8.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -2057.943102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.943102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.622168 (E_RNA) where: Base-Base interactions energy: -1458.978 where: short stacking energy: -611.922 Base-Backbone interact. energy: -1.485 local terms energy: -614.159164 where: bonds (distance) C4'-P energy: -125.141 bonds (distance) P-C4' energy: -108.012 flat angles C4'-P-C4' energy: -134.658 flat angles P-C4'-P energy: -78.407 tors. eta vs tors. theta energy: -167.941 Dist. restrs. and SS energy: 16.679 (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: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -2022.691186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.691186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.736709 (E_RNA) where: Base-Base interactions energy: -1427.293 where: short stacking energy: -544.455 Base-Backbone interact. energy: -0.983 local terms energy: -612.459847 where: bonds (distance) C4'-P energy: -113.456 bonds (distance) P-C4' energy: -122.978 flat angles C4'-P-C4' energy: -133.595 flat angles P-C4'-P energy: -90.260 tors. eta vs tors. theta energy: -152.171 Dist. restrs. and SS energy: 18.046 (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: 113 Temperature: 1.100000 Total energy: -1912.480801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.480801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.506153 (E_RNA) where: Base-Base interactions energy: -1337.220 where: short stacking energy: -559.579 Base-Backbone interact. energy: -3.929 local terms energy: -585.357388 where: bonds (distance) C4'-P energy: -96.966 bonds (distance) P-C4' energy: -113.773 flat angles C4'-P-C4' energy: -134.106 flat angles P-C4'-P energy: -83.323 tors. eta vs tors. theta energy: -157.190 Dist. restrs. and SS energy: 14.025 (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: 113 Temperature: 1.150000 Total energy: -1891.164658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.164658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.935741 (E_RNA) where: Base-Base interactions energy: -1353.485 where: short stacking energy: -508.306 Base-Backbone interact. energy: -0.667 local terms energy: -550.784066 where: bonds (distance) C4'-P energy: -109.978 bonds (distance) P-C4' energy: -102.827 flat angles C4'-P-C4' energy: -126.500 flat angles P-C4'-P energy: -73.754 tors. eta vs tors. theta energy: -137.725 Dist. restrs. and SS energy: 13.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1778.655893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.655893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.617412 (E_RNA) where: Base-Base interactions energy: -1261.741 where: short stacking energy: -516.884 Base-Backbone interact. energy: -4.602 local terms energy: -533.273774 where: bonds (distance) C4'-P energy: -91.185 bonds (distance) P-C4' energy: -97.098 flat angles C4'-P-C4' energy: -137.641 flat angles P-C4'-P energy: -61.195 tors. eta vs tors. theta energy: -146.155 Dist. restrs. and SS energy: 20.962 (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: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1562.458812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.458812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.188789 (E_RNA) where: Base-Base interactions energy: -1107.643 where: short stacking energy: -467.466 Base-Backbone interact. energy: -0.128 local terms energy: -489.418324 where: bonds (distance) C4'-P energy: -91.306 bonds (distance) P-C4' energy: -112.194 flat angles C4'-P-C4' energy: -118.259 flat angles P-C4'-P energy: -65.810 tors. eta vs tors. theta energy: -101.848 Dist. restrs. and SS energy: 34.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1479.571770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.571770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.329653 (E_RNA) where: Base-Base interactions energy: -1024.665 where: short stacking energy: -411.418 Base-Backbone interact. energy: 0.219 local terms energy: -477.884245 where: bonds (distance) C4'-P energy: -104.976 bonds (distance) P-C4' energy: -96.101 flat angles C4'-P-C4' energy: -115.692 flat angles P-C4'-P energy: -49.979 tors. eta vs tors. theta energy: -111.136 Dist. restrs. and SS energy: 22.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1340.694984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.694984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.142259 (E_RNA) where: Base-Base interactions energy: -959.940 where: short stacking energy: -396.698 Base-Backbone interact. energy: 1.848 local terms energy: -427.050456 where: bonds (distance) C4'-P energy: -81.633 bonds (distance) P-C4' energy: -78.010 flat angles C4'-P-C4' energy: -105.578 flat angles P-C4'-P energy: -70.939 tors. eta vs tors. theta energy: -90.891 Dist. restrs. and SS energy: 44.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -2197.687651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.687651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.585565 (E_RNA) where: Base-Base interactions energy: -1535.356 where: short stacking energy: -617.894 Base-Backbone interact. energy: -0.694 local terms energy: -669.535020 where: bonds (distance) C4'-P energy: -124.522 bonds (distance) P-C4' energy: -133.067 flat angles C4'-P-C4' energy: -135.082 flat angles P-C4'-P energy: -95.375 tors. eta vs tors. theta energy: -181.489 Dist. restrs. and SS energy: 7.898 (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: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -2146.740809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.740809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.596588 (E_RNA) where: Base-Base interactions energy: -1501.798 where: short stacking energy: -630.377 Base-Backbone interact. energy: -0.908 local terms energy: -658.890561 where: bonds (distance) C4'-P energy: -120.531 bonds (distance) P-C4' energy: -119.310 flat angles C4'-P-C4' energy: -125.154 flat angles P-C4'-P energy: -97.922 tors. eta vs tors. theta energy: -195.974 Dist. restrs. and SS energy: 14.856 (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: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -2063.165917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.165917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.241095 (E_RNA) where: Base-Base interactions energy: -1486.163 where: short stacking energy: -576.610 Base-Backbone interact. energy: -1.245 local terms energy: -594.833165 where: bonds (distance) C4'-P energy: -108.265 bonds (distance) P-C4' energy: -112.982 flat angles C4'-P-C4' energy: -130.535 flat angles P-C4'-P energy: -83.863 tors. eta vs tors. theta energy: -159.188 Dist. restrs. and SS energy: 19.075 (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: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -2002.000939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.000939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.982043 (E_RNA) where: Base-Base interactions energy: -1426.611 where: short stacking energy: -550.120 Base-Backbone interact. energy: 0.139 local terms energy: -591.510550 where: bonds (distance) C4'-P energy: -110.549 bonds (distance) P-C4' energy: -124.944 flat angles C4'-P-C4' energy: -126.185 flat angles P-C4'-P energy: -76.780 tors. eta vs tors. theta energy: -153.053 Dist. restrs. and SS energy: 15.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1953.373593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.373593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.591101 (E_RNA) where: Base-Base interactions energy: -1387.118 where: short stacking energy: -540.960 Base-Backbone interact. energy: 0.244 local terms energy: -582.716571 where: bonds (distance) C4'-P energy: -115.901 bonds (distance) P-C4' energy: -106.830 flat angles C4'-P-C4' energy: -134.867 flat angles P-C4'-P energy: -81.140 tors. eta vs tors. theta energy: -143.978 Dist. restrs. and SS energy: 16.218 (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: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1863.952929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.952929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.265342 (E_RNA) where: Base-Base interactions energy: -1311.767 where: short stacking energy: -521.735 Base-Backbone interact. energy: -2.113 local terms energy: -564.385692 where: bonds (distance) C4'-P energy: -107.572 bonds (distance) P-C4' energy: -96.200 flat angles C4'-P-C4' energy: -124.549 flat angles P-C4'-P energy: -80.122 tors. eta vs tors. theta energy: -155.943 Dist. restrs. and SS energy: 14.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1738.597378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.597378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.260480 (E_RNA) where: Base-Base interactions energy: -1231.462 where: short stacking energy: -498.077 Base-Backbone interact. energy: 3.187 local terms energy: -526.985365 where: bonds (distance) C4'-P energy: -99.610 bonds (distance) P-C4' energy: -113.567 flat angles C4'-P-C4' energy: -113.026 flat angles P-C4'-P energy: -62.566 tors. eta vs tors. theta energy: -138.216 Dist. restrs. and SS energy: 16.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1558.650252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.650252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.050329 (E_RNA) where: Base-Base interactions energy: -1092.494 where: short stacking energy: -446.785 Base-Backbone interact. energy: -2.917 local terms energy: -492.638679 where: bonds (distance) C4'-P energy: -108.894 bonds (distance) P-C4' energy: -88.202 flat angles C4'-P-C4' energy: -120.937 flat angles P-C4'-P energy: -60.225 tors. eta vs tors. theta energy: -114.381 Dist. restrs. and SS energy: 29.400 (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: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1509.827922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.827922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.258159 (E_RNA) where: Base-Base interactions energy: -1069.292 where: short stacking energy: -413.394 Base-Backbone interact. energy: -3.168 local terms energy: -466.797830 where: bonds (distance) C4'-P energy: -77.514 bonds (distance) P-C4' energy: -101.209 flat angles C4'-P-C4' energy: -105.614 flat angles P-C4'-P energy: -66.196 tors. eta vs tors. theta energy: -116.265 Dist. restrs. and SS energy: 29.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1383.894538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.894538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.427016 (E_RNA) where: Base-Base interactions energy: -950.575 where: short stacking energy: -380.948 Base-Backbone interact. energy: 6.397 local terms energy: -466.248836 where: bonds (distance) C4'-P energy: -99.679 bonds (distance) P-C4' energy: -113.787 flat angles C4'-P-C4' energy: -110.311 flat angles P-C4'-P energy: -61.826 tors. eta vs tors. theta energy: -80.646 Dist. restrs. and SS energy: 26.532 (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: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -2195.455274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.455274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.470004 (E_RNA) where: Base-Base interactions energy: -1527.955 where: short stacking energy: -638.531 Base-Backbone interact. energy: 2.391 local terms energy: -679.906083 where: bonds (distance) C4'-P energy: -130.533 bonds (distance) P-C4' energy: -121.524 flat angles C4'-P-C4' energy: -132.952 flat angles P-C4'-P energy: -109.689 tors. eta vs tors. theta energy: -185.208 Dist. restrs. and SS energy: 10.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -2112.467434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.467434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.437953 (E_RNA) where: Base-Base interactions energy: -1498.421 where: short stacking energy: -601.769 Base-Backbone interact. energy: -3.279 local terms energy: -627.738128 where: bonds (distance) C4'-P energy: -124.818 bonds (distance) P-C4' energy: -122.552 flat angles C4'-P-C4' energy: -133.745 flat angles P-C4'-P energy: -80.117 tors. eta vs tors. theta energy: -166.506 Dist. restrs. and SS energy: 16.971 (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: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -2098.276254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.276254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.939522 (E_RNA) where: Base-Base interactions energy: -1466.348 where: short stacking energy: -599.443 Base-Backbone interact. energy: -1.443 local terms energy: -642.147723 where: bonds (distance) C4'-P energy: -116.511 bonds (distance) P-C4' energy: -129.200 flat angles C4'-P-C4' energy: -141.028 flat angles P-C4'-P energy: -71.622 tors. eta vs tors. theta energy: -183.788 Dist. restrs. and SS energy: 11.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1987.723224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.723224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.107292 (E_RNA) where: Base-Base interactions energy: -1388.802 where: short stacking energy: -566.680 Base-Backbone interact. energy: -0.036 local terms energy: -619.268733 where: bonds (distance) C4'-P energy: -121.853 bonds (distance) P-C4' energy: -117.413 flat angles C4'-P-C4' energy: -138.156 flat angles P-C4'-P energy: -84.566 tors. eta vs tors. theta energy: -157.280 Dist. restrs. and SS energy: 20.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1921.581611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.581611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.205956 (E_RNA) where: Base-Base interactions energy: -1368.347 where: short stacking energy: -527.479 Base-Backbone interact. energy: -3.012 local terms energy: -563.847002 where: bonds (distance) C4'-P energy: -99.526 bonds (distance) P-C4' energy: -123.393 flat angles C4'-P-C4' energy: -111.272 flat angles P-C4'-P energy: -84.667 tors. eta vs tors. theta energy: -144.988 Dist. restrs. and SS energy: 13.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1854.528678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.528678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.243770 (E_RNA) where: Base-Base interactions energy: -1285.018 where: short stacking energy: -522.852 Base-Backbone interact. energy: -1.979 local terms energy: -577.247057 where: bonds (distance) C4'-P energy: -107.396 bonds (distance) P-C4' energy: -123.188 flat angles C4'-P-C4' energy: -109.011 flat angles P-C4'-P energy: -90.271 tors. eta vs tors. theta energy: -147.382 Dist. restrs. and SS energy: 9.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1740.111388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.111388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.154010 (E_RNA) where: Base-Base interactions energy: -1229.904 where: short stacking energy: -467.854 Base-Backbone interact. energy: -4.627 local terms energy: -525.622835 where: bonds (distance) C4'-P energy: -98.137 bonds (distance) P-C4' energy: -128.005 flat angles C4'-P-C4' energy: -122.207 flat angles P-C4'-P energy: -53.034 tors. eta vs tors. theta energy: -124.240 Dist. restrs. and SS energy: 20.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1593.368197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.368197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.496893 (E_RNA) where: Base-Base interactions energy: -1134.808 where: short stacking energy: -447.932 Base-Backbone interact. energy: -1.742 local terms energy: -485.946990 where: bonds (distance) C4'-P energy: -94.541 bonds (distance) P-C4' energy: -117.568 flat angles C4'-P-C4' energy: -112.772 flat angles P-C4'-P energy: -55.395 tors. eta vs tors. theta energy: -105.672 Dist. restrs. and SS energy: 29.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1477.559327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.559327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.155640 (E_RNA) where: Base-Base interactions energy: -1033.254 where: short stacking energy: -403.648 Base-Backbone interact. energy: -1.870 local terms energy: -468.032307 where: bonds (distance) C4'-P energy: -104.759 bonds (distance) P-C4' energy: -102.212 flat angles C4'-P-C4' energy: -94.268 flat angles P-C4'-P energy: -49.824 tors. eta vs tors. theta energy: -116.970 Dist. restrs. and SS energy: 25.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1335.841018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.841018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.165635 (E_RNA) where: Base-Base interactions energy: -957.746 where: short stacking energy: -360.208 Base-Backbone interact. energy: -4.738 local terms energy: -413.681596 where: bonds (distance) C4'-P energy: -97.294 bonds (distance) P-C4' energy: -89.976 flat angles C4'-P-C4' energy: -86.711 flat angles P-C4'-P energy: -64.658 tors. eta vs tors. theta energy: -75.043 Dist. restrs. and SS energy: 40.325 (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: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -2198.553570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.553570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.371783 (E_RNA) where: Base-Base interactions energy: -1525.373 where: short stacking energy: -623.393 Base-Backbone interact. energy: -1.477 local terms energy: -682.522112 where: bonds (distance) C4'-P energy: -125.712 bonds (distance) P-C4' energy: -124.536 flat angles C4'-P-C4' energy: -149.471 flat angles P-C4'-P energy: -103.226 tors. eta vs tors. theta energy: -179.578 Dist. restrs. and SS energy: 10.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -2112.925681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.925681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.949106 (E_RNA) where: Base-Base interactions energy: -1486.019 where: short stacking energy: -606.437 Base-Backbone interact. energy: -4.130 local terms energy: -642.799894 where: bonds (distance) C4'-P energy: -116.149 bonds (distance) P-C4' energy: -124.954 flat angles C4'-P-C4' energy: -142.026 flat angles P-C4'-P energy: -86.312 tors. eta vs tors. theta energy: -173.360 Dist. restrs. and SS energy: 20.023 (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: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -2080.095260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.095260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.935575 (E_RNA) where: Base-Base interactions energy: -1433.162 where: short stacking energy: -610.370 Base-Backbone interact. energy: -0.429 local terms energy: -660.344679 where: bonds (distance) C4'-P energy: -133.196 bonds (distance) P-C4' energy: -129.826 flat angles C4'-P-C4' energy: -128.235 flat angles P-C4'-P energy: -90.950 tors. eta vs tors. theta energy: -178.137 Dist. restrs. and SS energy: 13.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1981.371501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.371501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.360323 (E_RNA) where: Base-Base interactions energy: -1398.996 where: short stacking energy: -549.376 Base-Backbone interact. energy: -1.743 local terms energy: -599.621354 where: bonds (distance) C4'-P energy: -101.733 bonds (distance) P-C4' energy: -113.431 flat angles C4'-P-C4' energy: -137.347 flat angles P-C4'-P energy: -96.702 tors. eta vs tors. theta energy: -150.408 Dist. restrs. and SS energy: 18.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1918.797529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.797529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.496308 (E_RNA) where: Base-Base interactions energy: -1364.815 where: short stacking energy: -544.540 Base-Backbone interact. energy: -0.385 local terms energy: -569.295951 where: bonds (distance) C4'-P energy: -100.564 bonds (distance) P-C4' energy: -105.922 flat angles C4'-P-C4' energy: -126.489 flat angles P-C4'-P energy: -95.088 tors. eta vs tors. theta energy: -141.233 Dist. restrs. and SS energy: 15.699 (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: 116 Temperature: 1.150000 Total energy: -1812.106694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.106694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.506596 (E_RNA) where: Base-Base interactions energy: -1256.168 where: short stacking energy: -508.487 Base-Backbone interact. energy: -3.393 local terms energy: -563.945451 where: bonds (distance) C4'-P energy: -126.115 bonds (distance) P-C4' energy: -117.774 flat angles C4'-P-C4' energy: -114.246 flat angles P-C4'-P energy: -68.565 tors. eta vs tors. theta energy: -137.246 Dist. restrs. and SS energy: 11.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1738.715378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.715378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.152688 (E_RNA) where: Base-Base interactions energy: -1237.444 where: short stacking energy: -497.086 Base-Backbone interact. energy: -2.825 local terms energy: -520.883807 where: bonds (distance) C4'-P energy: -96.082 bonds (distance) P-C4' energy: -86.321 flat angles C4'-P-C4' energy: -126.149 flat angles P-C4'-P energy: -83.008 tors. eta vs tors. theta energy: -129.325 Dist. restrs. and SS energy: 22.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1577.879325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.879325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.539443 (E_RNA) where: Base-Base interactions energy: -1129.366 where: short stacking energy: -445.881 Base-Backbone interact. energy: -0.957 local terms energy: -471.216912 where: bonds (distance) C4'-P energy: -86.086 bonds (distance) P-C4' energy: -96.614 flat angles C4'-P-C4' energy: -108.385 flat angles P-C4'-P energy: -57.925 tors. eta vs tors. theta energy: -122.206 Dist. restrs. and SS energy: 23.660 (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: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1499.971613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.971613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.855903 (E_RNA) where: Base-Base interactions energy: -1066.062 where: short stacking energy: -444.081 Base-Backbone interact. energy: -2.504 local terms energy: -468.289472 where: bonds (distance) C4'-P energy: -89.826 bonds (distance) P-C4' energy: -90.047 flat angles C4'-P-C4' energy: -113.341 flat angles P-C4'-P energy: -64.170 tors. eta vs tors. theta energy: -110.907 Dist. restrs. and SS energy: 36.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1336.789558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.789558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.776353 (E_RNA) where: Base-Base interactions energy: -937.763 where: short stacking energy: -401.265 Base-Backbone interact. energy: 1.896 local terms energy: -453.909347 where: bonds (distance) C4'-P energy: -91.320 bonds (distance) P-C4' energy: -102.106 flat angles C4'-P-C4' energy: -104.508 flat angles P-C4'-P energy: -56.537 tors. eta vs tors. theta energy: -99.438 Dist. restrs. and SS energy: 52.987 (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: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -2226.115319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.115319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.050286 (E_RNA) where: Base-Base interactions energy: -1568.341 where: short stacking energy: -643.000 Base-Backbone interact. energy: -2.961 local terms energy: -665.748095 where: bonds (distance) C4'-P energy: -105.052 bonds (distance) P-C4' energy: -130.677 flat angles C4'-P-C4' energy: -143.695 flat angles P-C4'-P energy: -98.983 tors. eta vs tors. theta energy: -187.341 Dist. restrs. and SS energy: 10.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -2139.757302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.757302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.251176 (E_RNA) where: Base-Base interactions energy: -1484.732 where: short stacking energy: -611.198 Base-Backbone interact. energy: -2.545 local terms energy: -663.974253 where: bonds (distance) C4'-P energy: -115.722 bonds (distance) P-C4' energy: -140.593 flat angles C4'-P-C4' energy: -139.361 flat angles P-C4'-P energy: -80.993 tors. eta vs tors. theta energy: -187.305 Dist. restrs. and SS energy: 11.494 (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: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -2060.861863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.861863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.888916 (E_RNA) where: Base-Base interactions energy: -1443.471 where: short stacking energy: -578.872 Base-Backbone interact. energy: -2.648 local terms energy: -630.769530 where: bonds (distance) C4'-P energy: -104.880 bonds (distance) P-C4' energy: -124.514 flat angles C4'-P-C4' energy: -127.525 flat angles P-C4'-P energy: -96.343 tors. eta vs tors. theta energy: -177.506 Dist. restrs. and SS energy: 16.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -2023.444870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.444870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.855818 (E_RNA) where: Base-Base interactions energy: -1418.857 where: short stacking energy: -548.459 Base-Backbone interact. energy: 3.476 local terms energy: -623.474823 where: bonds (distance) C4'-P energy: -118.598 bonds (distance) P-C4' energy: -130.261 flat angles C4'-P-C4' energy: -135.931 flat angles P-C4'-P energy: -85.666 tors. eta vs tors. theta energy: -153.018 Dist. restrs. and SS energy: 15.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1916.994003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.994003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.096426 (E_RNA) where: Base-Base interactions energy: -1359.970 where: short stacking energy: -522.492 Base-Backbone interact. energy: 0.045 local terms energy: -568.171793 where: bonds (distance) C4'-P energy: -119.590 bonds (distance) P-C4' energy: -124.414 flat angles C4'-P-C4' energy: -123.738 flat angles P-C4'-P energy: -59.638 tors. eta vs tors. theta energy: -140.792 Dist. restrs. and SS energy: 11.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1843.010949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.010949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.931293 (E_RNA) where: Base-Base interactions energy: -1308.173 where: short stacking energy: -534.677 Base-Backbone interact. energy: -1.416 local terms energy: -548.342268 where: bonds (distance) C4'-P energy: -107.165 bonds (distance) P-C4' energy: -102.041 flat angles C4'-P-C4' energy: -121.221 flat angles P-C4'-P energy: -75.924 tors. eta vs tors. theta energy: -141.991 Dist. restrs. and SS energy: 14.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1730.103626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.103626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.750926 (E_RNA) where: Base-Base interactions energy: -1210.956 where: short stacking energy: -484.401 Base-Backbone interact. energy: -3.524 local terms energy: -532.271208 where: bonds (distance) C4'-P energy: -96.323 bonds (distance) P-C4' energy: -96.973 flat angles C4'-P-C4' energy: -120.891 flat angles P-C4'-P energy: -81.947 tors. eta vs tors. theta energy: -136.138 Dist. restrs. and SS energy: 16.647 (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: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1596.394083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.394083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.998038 (E_RNA) where: Base-Base interactions energy: -1106.141 where: short stacking energy: -458.885 Base-Backbone interact. energy: -0.293 local terms energy: -506.563717 where: bonds (distance) C4'-P energy: -109.758 bonds (distance) P-C4' energy: -98.772 flat angles C4'-P-C4' energy: -114.823 flat angles P-C4'-P energy: -73.103 tors. eta vs tors. theta energy: -110.107 Dist. restrs. and SS energy: 16.604 (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: 117 Temperature: 1.300000 Total energy: -1461.063956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.063956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.445643 (E_RNA) where: Base-Base interactions energy: -1016.645 where: short stacking energy: -396.616 Base-Backbone interact. energy: 3.932 local terms energy: -481.732667 where: bonds (distance) C4'-P energy: -83.229 bonds (distance) P-C4' energy: -116.307 flat angles C4'-P-C4' energy: -112.487 flat angles P-C4'-P energy: -67.272 tors. eta vs tors. theta energy: -102.437 Dist. restrs. and SS energy: 33.382 (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: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1297.145119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.145119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.634342 (E_RNA) where: Base-Base interactions energy: -940.009 where: short stacking energy: -365.649 Base-Backbone interact. energy: -0.324 local terms energy: -390.300962 where: bonds (distance) C4'-P energy: -79.494 bonds (distance) P-C4' energy: -79.703 flat angles C4'-P-C4' energy: -98.911 flat angles P-C4'-P energy: -50.174 tors. eta vs tors. theta energy: -82.019 Dist. restrs. and SS energy: 33.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -2217.316922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.316922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.848712 (E_RNA) where: Base-Base interactions energy: -1546.150 where: short stacking energy: -624.004 Base-Backbone interact. energy: -3.943 local terms energy: -678.756254 where: bonds (distance) C4'-P energy: -127.245 bonds (distance) P-C4' energy: -118.877 flat angles C4'-P-C4' energy: -142.896 flat angles P-C4'-P energy: -96.257 tors. eta vs tors. theta energy: -193.482 Dist. restrs. and SS energy: 11.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -2132.939210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.939210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.856890 (E_RNA) where: Base-Base interactions energy: -1489.574 where: short stacking energy: -622.960 Base-Backbone interact. energy: -0.019 local terms energy: -655.263481 where: bonds (distance) C4'-P energy: -100.937 bonds (distance) P-C4' energy: -129.396 flat angles C4'-P-C4' energy: -139.860 flat angles P-C4'-P energy: -94.303 tors. eta vs tors. theta energy: -190.766 Dist. restrs. and SS energy: 11.918 (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: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -2083.200628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.200628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.430545 (E_RNA) where: Base-Base interactions energy: -1459.791 where: short stacking energy: -601.350 Base-Backbone interact. energy: -1.742 local terms energy: -636.897432 where: bonds (distance) C4'-P energy: -116.794 bonds (distance) P-C4' energy: -122.104 flat angles C4'-P-C4' energy: -136.696 flat angles P-C4'-P energy: -81.690 tors. eta vs tors. theta energy: -179.614 Dist. restrs. and SS energy: 15.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1989.854599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.854599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.495025 (E_RNA) where: Base-Base interactions energy: -1410.914 where: short stacking energy: -541.095 Base-Backbone interact. energy: -0.916 local terms energy: -594.664917 where: bonds (distance) C4'-P energy: -119.643 bonds (distance) P-C4' energy: -113.187 flat angles C4'-P-C4' energy: -130.159 flat angles P-C4'-P energy: -81.813 tors. eta vs tors. theta energy: -149.863 Dist. restrs. and SS energy: 16.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1935.018210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.018210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.746717 (E_RNA) where: Base-Base interactions energy: -1401.803 where: short stacking energy: -570.441 Base-Backbone interact. energy: 5.389 local terms energy: -549.333284 where: bonds (distance) C4'-P energy: -105.852 bonds (distance) P-C4' energy: -112.605 flat angles C4'-P-C4' energy: -117.669 flat angles P-C4'-P energy: -61.304 tors. eta vs tors. theta energy: -151.905 Dist. restrs. and SS energy: 10.729 (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: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1814.851035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.851035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.289648 (E_RNA) where: Base-Base interactions energy: -1281.175 where: short stacking energy: -525.567 Base-Backbone interact. energy: -0.850 local terms energy: -549.264952 where: bonds (distance) C4'-P energy: -109.004 bonds (distance) P-C4' energy: -101.955 flat angles C4'-P-C4' energy: -121.525 flat angles P-C4'-P energy: -73.205 tors. eta vs tors. theta energy: -143.575 Dist. restrs. and SS energy: 16.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1751.260027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.260027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.744699 (E_RNA) where: Base-Base interactions energy: -1211.964 where: short stacking energy: -476.470 Base-Backbone interact. energy: -2.680 local terms energy: -559.100464 where: bonds (distance) C4'-P energy: -117.974 bonds (distance) P-C4' energy: -105.592 flat angles C4'-P-C4' energy: -111.736 flat angles P-C4'-P energy: -84.111 tors. eta vs tors. theta energy: -139.688 Dist. restrs. and SS energy: 22.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1592.993579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.993579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.974553 (E_RNA) where: Base-Base interactions energy: -1148.662 where: short stacking energy: -431.601 Base-Backbone interact. energy: 1.462 local terms energy: -459.774586 where: bonds (distance) C4'-P energy: -96.716 bonds (distance) P-C4' energy: -102.156 flat angles C4'-P-C4' energy: -95.152 flat angles P-C4'-P energy: -64.396 tors. eta vs tors. theta energy: -101.355 Dist. restrs. and SS energy: 13.981 (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: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1410.224007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.224007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.385845 (E_RNA) where: Base-Base interactions energy: -1007.062 where: short stacking energy: -420.105 Base-Backbone interact. energy: -6.470 local terms energy: -433.854819 where: bonds (distance) C4'-P energy: -103.441 bonds (distance) P-C4' energy: -82.996 flat angles C4'-P-C4' energy: -88.343 flat angles P-C4'-P energy: -60.395 tors. eta vs tors. theta energy: -98.680 Dist. restrs. and SS energy: 37.162 (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: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1499.725919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.725919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.487421 (E_RNA) where: Base-Base interactions energy: -1036.245 where: short stacking energy: -422.861 Base-Backbone interact. energy: -1.463 local terms energy: -488.780243 where: bonds (distance) C4'-P energy: -107.509 bonds (distance) P-C4' energy: -108.065 flat angles C4'-P-C4' energy: -96.324 flat angles P-C4'-P energy: -74.099 tors. eta vs tors. theta energy: -102.784 Dist. restrs. and SS energy: 26.762 (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: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -2196.378438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.378438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.986757 (E_RNA) where: Base-Base interactions energy: -1527.486 where: short stacking energy: -630.805 Base-Backbone interact. energy: -0.337 local terms energy: -680.163154 where: bonds (distance) C4'-P energy: -124.485 bonds (distance) P-C4' energy: -122.372 flat angles C4'-P-C4' energy: -145.066 flat angles P-C4'-P energy: -103.837 tors. eta vs tors. theta energy: -184.404 Dist. restrs. and SS energy: 11.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -2181.486195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.486195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.367792 (E_RNA) where: Base-Base interactions energy: -1516.480 where: short stacking energy: -635.554 Base-Backbone interact. energy: -1.061 local terms energy: -675.826453 where: bonds (distance) C4'-P energy: -122.164 bonds (distance) P-C4' energy: -126.465 flat angles C4'-P-C4' energy: -139.843 flat angles P-C4'-P energy: -94.738 tors. eta vs tors. theta energy: -192.617 Dist. restrs. and SS energy: 11.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -2090.653880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.653880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.229802 (E_RNA) where: Base-Base interactions energy: -1486.502 where: short stacking energy: -619.850 Base-Backbone interact. energy: -3.325 local terms energy: -615.402642 where: bonds (distance) C4'-P energy: -120.470 bonds (distance) P-C4' energy: -118.739 flat angles C4'-P-C4' energy: -132.434 flat angles P-C4'-P energy: -76.514 tors. eta vs tors. theta energy: -167.246 Dist. restrs. and SS energy: 14.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -2007.910656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.910656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.876964 (E_RNA) where: Base-Base interactions energy: -1433.384 where: short stacking energy: -569.722 Base-Backbone interact. energy: -4.184 local terms energy: -593.309423 where: bonds (distance) C4'-P energy: -109.859 bonds (distance) P-C4' energy: -110.546 flat angles C4'-P-C4' energy: -127.661 flat angles P-C4'-P energy: -85.709 tors. eta vs tors. theta energy: -159.534 Dist. restrs. and SS energy: 22.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1944.275505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.275505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.051527 (E_RNA) where: Base-Base interactions energy: -1407.861 where: short stacking energy: -578.853 Base-Backbone interact. energy: 3.027 local terms energy: -551.217844 where: bonds (distance) C4'-P energy: -88.141 bonds (distance) P-C4' energy: -99.572 flat angles C4'-P-C4' energy: -126.485 flat angles P-C4'-P energy: -86.446 tors. eta vs tors. theta energy: -150.574 Dist. restrs. and SS energy: 11.776 (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: 119 Temperature: 1.150000 Total energy: -1845.434714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.434714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.787909 (E_RNA) where: Base-Base interactions energy: -1293.401 where: short stacking energy: -510.607 Base-Backbone interact. energy: 5.499 local terms energy: -569.885967 where: bonds (distance) C4'-P energy: -92.036 bonds (distance) P-C4' energy: -97.998 flat angles C4'-P-C4' energy: -135.980 flat angles P-C4'-P energy: -85.982 tors. eta vs tors. theta energy: -157.890 Dist. restrs. and SS energy: 12.353 (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: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1767.101181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.101181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.887178 (E_RNA) where: Base-Base interactions energy: -1248.788 where: short stacking energy: -515.763 Base-Backbone interact. energy: 0.752 local terms energy: -543.851800 where: bonds (distance) C4'-P energy: -100.698 bonds (distance) P-C4' energy: -109.073 flat angles C4'-P-C4' energy: -120.810 flat angles P-C4'-P energy: -79.387 tors. eta vs tors. theta energy: -133.885 Dist. restrs. and SS energy: 24.786 (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: 119 Temperature: 1.250000 Total energy: -1631.406854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.406854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.017909 (E_RNA) where: Base-Base interactions energy: -1145.338 where: short stacking energy: -449.972 Base-Backbone interact. energy: -1.093 local terms energy: -504.586398 where: bonds (distance) C4'-P energy: -95.668 bonds (distance) P-C4' energy: -95.644 flat angles C4'-P-C4' energy: -135.909 flat angles P-C4'-P energy: -65.830 tors. eta vs tors. theta energy: -111.537 Dist. restrs. and SS energy: 19.611 (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: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1412.984988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.984988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.655816 (E_RNA) where: Base-Base interactions energy: -993.505 where: short stacking energy: -385.239 Base-Backbone interact. energy: 1.011 local terms energy: -447.161872 where: bonds (distance) C4'-P energy: -84.477 bonds (distance) P-C4' energy: -101.849 flat angles C4'-P-C4' energy: -106.393 flat angles P-C4'-P energy: -58.313 tors. eta vs tors. theta energy: -96.130 Dist. restrs. and SS energy: 26.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1420.628671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.628671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.172476 (E_RNA) where: Base-Base interactions energy: -1005.081 where: short stacking energy: -412.538 Base-Backbone interact. energy: 2.256 local terms energy: -448.347484 where: bonds (distance) C4'-P energy: -107.604 bonds (distance) P-C4' energy: -95.731 flat angles C4'-P-C4' energy: -93.821 flat angles P-C4'-P energy: -42.344 tors. eta vs tors. theta energy: -108.848 Dist. restrs. and SS energy: 30.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -2209.424211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.424211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.314422 (E_RNA) where: Base-Base interactions energy: -1550.907 where: short stacking energy: -618.805 Base-Backbone interact. energy: -2.205 local terms energy: -668.202615 where: bonds (distance) C4'-P energy: -116.212 bonds (distance) P-C4' energy: -127.139 flat angles C4'-P-C4' energy: -140.266 flat angles P-C4'-P energy: -98.572 tors. eta vs tors. theta energy: -186.014 Dist. restrs. and SS energy: 11.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -2142.033788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.033788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.277139 (E_RNA) where: Base-Base interactions energy: -1483.333 where: short stacking energy: -617.320 Base-Backbone interact. energy: -1.632 local terms energy: -671.311984 where: bonds (distance) C4'-P energy: -121.470 bonds (distance) P-C4' energy: -130.373 flat angles C4'-P-C4' energy: -144.531 flat angles P-C4'-P energy: -91.251 tors. eta vs tors. theta energy: -183.686 Dist. restrs. and SS energy: 14.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -2066.869702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.869702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.686783 (E_RNA) where: Base-Base interactions energy: -1448.661 where: short stacking energy: -566.869 Base-Backbone interact. energy: 1.732 local terms energy: -635.758237 where: bonds (distance) C4'-P energy: -120.024 bonds (distance) P-C4' energy: -122.330 flat angles C4'-P-C4' energy: -142.833 flat angles P-C4'-P energy: -80.581 tors. eta vs tors. theta energy: -169.990 Dist. restrs. and SS energy: 15.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -2027.708501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.708501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.476759 (E_RNA) where: Base-Base interactions energy: -1433.828 where: short stacking energy: -554.189 Base-Backbone interact. energy: -0.913 local terms energy: -613.735938 where: bonds (distance) C4'-P energy: -114.215 bonds (distance) P-C4' energy: -105.946 flat angles C4'-P-C4' energy: -137.902 flat angles P-C4'-P energy: -98.516 tors. eta vs tors. theta energy: -157.157 Dist. restrs. and SS energy: 20.768 (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: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1966.460229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.460229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.213660 (E_RNA) where: Base-Base interactions energy: -1388.355 where: short stacking energy: -545.407 Base-Backbone interact. energy: 0.965 local terms energy: -589.823578 where: bonds (distance) C4'-P energy: -119.342 bonds (distance) P-C4' energy: -122.088 flat angles C4'-P-C4' energy: -121.903 flat angles P-C4'-P energy: -84.865 tors. eta vs tors. theta energy: -141.627 Dist. restrs. and SS energy: 10.753 (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: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1841.614460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.614460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.033988 (E_RNA) where: Base-Base interactions energy: -1290.769 where: short stacking energy: -491.837 Base-Backbone interact. energy: -3.395 local terms energy: -557.869224 where: bonds (distance) C4'-P energy: -116.249 bonds (distance) P-C4' energy: -113.011 flat angles C4'-P-C4' energy: -111.695 flat angles P-C4'-P energy: -75.934 tors. eta vs tors. theta energy: -140.980 Dist. restrs. and SS energy: 10.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1775.906903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.906903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.060276 (E_RNA) where: Base-Base interactions energy: -1255.331 where: short stacking energy: -501.245 Base-Backbone interact. energy: -3.914 local terms energy: -540.815459 where: bonds (distance) C4'-P energy: -102.022 bonds (distance) P-C4' energy: -110.460 flat angles C4'-P-C4' energy: -125.877 flat angles P-C4'-P energy: -68.619 tors. eta vs tors. theta energy: -133.837 Dist. restrs. and SS energy: 24.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1564.044401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.044401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.196510 (E_RNA) where: Base-Base interactions energy: -1116.891 where: short stacking energy: -448.018 Base-Backbone interact. energy: 4.626 local terms energy: -474.931244 where: bonds (distance) C4'-P energy: -100.177 bonds (distance) P-C4' energy: -108.448 flat angles C4'-P-C4' energy: -108.333 flat angles P-C4'-P energy: -51.311 tors. eta vs tors. theta energy: -106.663 Dist. restrs. and SS energy: 23.152 (S_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: 120 Temperature: 1.300000 Total energy: -1495.202969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.202969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.046024 (E_RNA) where: Base-Base interactions energy: -1068.407 where: short stacking energy: -439.715 Base-Backbone interact. energy: -3.356 local terms energy: -451.283278 where: bonds (distance) C4'-P energy: -87.633 bonds (distance) P-C4' energy: -96.584 flat angles C4'-P-C4' energy: -108.639 flat angles P-C4'-P energy: -46.026 tors. eta vs tors. theta energy: -112.401 Dist. restrs. and SS energy: 27.843 (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: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1398.347771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.347771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.728515 (E_RNA) where: Base-Base interactions energy: -996.638 where: short stacking energy: -377.670 Base-Backbone interact. energy: -0.685 local terms energy: -429.406423 where: bonds (distance) C4'-P energy: -90.105 bonds (distance) P-C4' energy: -97.830 flat angles C4'-P-C4' energy: -97.672 flat angles P-C4'-P energy: -54.823 tors. eta vs tors. theta energy: -88.977 Dist. restrs. and SS energy: 28.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -2195.938268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.938268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.755370 (E_RNA) where: Base-Base interactions energy: -1550.397 where: short stacking energy: -635.850 Base-Backbone interact. energy: -3.832 local terms energy: -650.526382 where: bonds (distance) C4'-P energy: -119.537 bonds (distance) P-C4' energy: -133.716 flat angles C4'-P-C4' energy: -131.730 flat angles P-C4'-P energy: -84.337 tors. eta vs tors. theta energy: -181.206 Dist. restrs. and SS energy: 8.817 (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: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -2127.770550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.770550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.803258 (E_RNA) where: Base-Base interactions energy: -1499.112 where: short stacking energy: -620.396 Base-Backbone interact. energy: 1.225 local terms energy: -644.916159 where: bonds (distance) C4'-P energy: -117.413 bonds (distance) P-C4' energy: -130.620 flat angles C4'-P-C4' energy: -127.686 flat angles P-C4'-P energy: -82.282 tors. eta vs tors. theta energy: -186.915 Dist. restrs. and SS energy: 15.033 (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: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -2046.157633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.157633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.124996 (E_RNA) where: Base-Base interactions energy: -1440.602 where: short stacking energy: -571.297 Base-Backbone interact. energy: -1.442 local terms energy: -619.080377 where: bonds (distance) C4'-P energy: -122.826 bonds (distance) P-C4' energy: -119.061 flat angles C4'-P-C4' energy: -132.383 flat angles P-C4'-P energy: -78.069 tors. eta vs tors. theta energy: -166.742 Dist. restrs. and SS energy: 14.967 (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: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1966.527095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.527095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.054395 (E_RNA) where: Base-Base interactions energy: -1393.789 where: short stacking energy: -547.538 Base-Backbone interact. energy: -4.790 local terms energy: -588.475162 where: bonds (distance) C4'-P energy: -118.903 bonds (distance) P-C4' energy: -101.457 flat angles C4'-P-C4' energy: -137.273 flat angles P-C4'-P energy: -77.764 tors. eta vs tors. theta energy: -153.078 Dist. restrs. and SS energy: 20.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1925.607257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.607257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.513378 (E_RNA) where: Base-Base interactions energy: -1371.651 where: short stacking energy: -536.621 Base-Backbone interact. energy: 3.438 local terms energy: -567.300388 where: bonds (distance) C4'-P energy: -92.092 bonds (distance) P-C4' energy: -106.633 flat angles C4'-P-C4' energy: -130.230 flat angles P-C4'-P energy: -85.247 tors. eta vs tors. theta energy: -153.099 Dist. restrs. and SS energy: 9.906 (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: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1810.252747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.252747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.676566 (E_RNA) where: Base-Base interactions energy: -1277.630 where: short stacking energy: -524.349 Base-Backbone interact. energy: -3.902 local terms energy: -563.145151 where: bonds (distance) C4'-P energy: -99.353 bonds (distance) P-C4' energy: -104.917 flat angles C4'-P-C4' energy: -116.610 flat angles P-C4'-P energy: -87.773 tors. eta vs tors. theta energy: -154.493 Dist. restrs. and SS energy: 34.424 (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: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1806.252337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.252337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.369011 (E_RNA) where: Base-Base interactions energy: -1291.338 where: short stacking energy: -524.331 Base-Backbone interact. energy: -0.545 local terms energy: -527.486436 where: bonds (distance) C4'-P energy: -100.503 bonds (distance) P-C4' energy: -103.330 flat angles C4'-P-C4' energy: -103.417 flat angles P-C4'-P energy: -76.611 tors. eta vs tors. theta energy: -143.624 Dist. restrs. and SS energy: 13.117 (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: 121 Temperature: 1.250000 Total energy: -1560.740345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.740345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.602495 (E_RNA) where: Base-Base interactions energy: -1075.665 where: short stacking energy: -418.269 Base-Backbone interact. energy: -3.345 local terms energy: -506.593034 where: bonds (distance) C4'-P energy: -95.592 bonds (distance) P-C4' energy: -127.174 flat angles C4'-P-C4' energy: -123.241 flat angles P-C4'-P energy: -60.399 tors. eta vs tors. theta energy: -100.187 Dist. restrs. and SS energy: 24.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1472.814675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.814675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.109784 (E_RNA) where: Base-Base interactions energy: -1026.135 where: short stacking energy: -430.686 Base-Backbone interact. energy: -2.387 local terms energy: -475.587471 where: bonds (distance) C4'-P energy: -89.316 bonds (distance) P-C4' energy: -111.218 flat angles C4'-P-C4' energy: -103.960 flat angles P-C4'-P energy: -61.942 tors. eta vs tors. theta energy: -109.153 Dist. restrs. and SS energy: 31.295 (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: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1416.037677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.037677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.696293 (E_RNA) where: Base-Base interactions energy: -1007.833 where: short stacking energy: -414.357 Base-Backbone interact. energy: -0.220 local terms energy: -438.643972 where: bonds (distance) C4'-P energy: -78.462 bonds (distance) P-C4' energy: -96.426 flat angles C4'-P-C4' energy: -103.777 flat angles P-C4'-P energy: -50.321 tors. eta vs tors. theta energy: -109.658 Dist. restrs. and SS energy: 30.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -2187.608984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.608984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.445614 (E_RNA) where: Base-Base interactions energy: -1518.963 where: short stacking energy: -614.653 Base-Backbone interact. energy: 0.818 local terms energy: -680.300353 where: bonds (distance) C4'-P energy: -127.218 bonds (distance) P-C4' energy: -142.336 flat angles C4'-P-C4' energy: -142.126 flat angles P-C4'-P energy: -94.101 tors. eta vs tors. theta energy: -174.519 Dist. restrs. and SS energy: 10.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -2128.314070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.314070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.149670 (E_RNA) where: Base-Base interactions energy: -1450.768 where: short stacking energy: -607.358 Base-Backbone interact. energy: -0.388 local terms energy: -689.992978 where: bonds (distance) C4'-P energy: -134.782 bonds (distance) P-C4' energy: -122.472 flat angles C4'-P-C4' energy: -147.839 flat angles P-C4'-P energy: -104.259 tors. eta vs tors. theta energy: -180.641 Dist. restrs. and SS energy: 12.836 (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: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -2021.080498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.080498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.930706 (E_RNA) where: Base-Base interactions energy: -1418.950 where: short stacking energy: -592.061 Base-Backbone interact. energy: 0.362 local terms energy: -615.342642 where: bonds (distance) C4'-P energy: -121.524 bonds (distance) P-C4' energy: -113.583 flat angles C4'-P-C4' energy: -133.069 flat angles P-C4'-P energy: -82.523 tors. eta vs tors. theta energy: -164.644 Dist. restrs. and SS energy: 12.850 (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: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -2006.742694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.742694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.645412 (E_RNA) where: Base-Base interactions energy: -1409.857 where: short stacking energy: -564.092 Base-Backbone interact. energy: 0.474 local terms energy: -619.262532 where: bonds (distance) C4'-P energy: -110.868 bonds (distance) P-C4' energy: -123.469 flat angles C4'-P-C4' energy: -145.225 flat angles P-C4'-P energy: -90.501 tors. eta vs tors. theta energy: -149.200 Dist. restrs. and SS energy: 21.903 (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: 122 Temperature: 1.100000 Total energy: -1867.353502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.353502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.220350 (E_RNA) where: Base-Base interactions energy: -1300.740 where: short stacking energy: -529.264 Base-Backbone interact. energy: 1.449 local terms energy: -584.929355 where: bonds (distance) C4'-P energy: -115.054 bonds (distance) P-C4' energy: -115.860 flat angles C4'-P-C4' energy: -128.592 flat angles P-C4'-P energy: -90.713 tors. eta vs tors. theta energy: -134.710 Dist. restrs. and SS energy: 16.867 (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: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1868.268736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.268736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.806717 (E_RNA) where: Base-Base interactions energy: -1327.398 where: short stacking energy: -504.843 Base-Backbone interact. energy: 1.062 local terms energy: -556.470515 where: bonds (distance) C4'-P energy: -97.037 bonds (distance) P-C4' energy: -109.260 flat angles C4'-P-C4' energy: -127.175 flat angles P-C4'-P energy: -73.546 tors. eta vs tors. theta energy: -149.453 Dist. restrs. and SS energy: 14.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1801.461655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.461655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.576914 (E_RNA) where: Base-Base interactions energy: -1271.106 where: short stacking energy: -488.837 Base-Backbone interact. energy: 0.352 local terms energy: -540.823418 where: bonds (distance) C4'-P energy: -104.599 bonds (distance) P-C4' energy: -113.539 flat angles C4'-P-C4' energy: -121.917 flat angles P-C4'-P energy: -65.844 tors. eta vs tors. theta energy: -134.924 Dist. restrs. and SS energy: 10.115 (S_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: 122 Temperature: 1.250000 Total energy: -1554.828695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.828695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.454181 (E_RNA) where: Base-Base interactions energy: -1083.598 where: short stacking energy: -460.091 Base-Backbone interact. energy: -0.483 local terms energy: -492.373851 where: bonds (distance) C4'-P energy: -112.709 bonds (distance) P-C4' energy: -106.382 flat angles C4'-P-C4' energy: -114.634 flat angles P-C4'-P energy: -51.679 tors. eta vs tors. theta energy: -106.970 Dist. restrs. and SS energy: 21.625 (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: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1420.708011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.708011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.523159 (E_RNA) where: Base-Base interactions energy: -991.882 where: short stacking energy: -395.197 Base-Backbone interact. energy: 2.395 local terms energy: -459.036205 where: bonds (distance) C4'-P energy: -96.191 bonds (distance) P-C4' energy: -69.822 flat angles C4'-P-C4' energy: -126.900 flat angles P-C4'-P energy: -78.709 tors. eta vs tors. theta energy: -87.413 Dist. restrs. and SS energy: 27.815 (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: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1449.253608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.253608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.091139 (E_RNA) where: Base-Base interactions energy: -999.483 where: short stacking energy: -420.386 Base-Backbone interact. energy: -2.327 local terms energy: -476.280210 where: bonds (distance) C4'-P energy: -94.695 bonds (distance) P-C4' energy: -108.676 flat angles C4'-P-C4' energy: -103.638 flat angles P-C4'-P energy: -59.389 tors. eta vs tors. theta energy: -109.883 Dist. restrs. and SS energy: 28.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -2172.565705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.565705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.947474 (E_RNA) where: Base-Base interactions energy: -1545.087 where: short stacking energy: -637.304 Base-Backbone interact. energy: -0.109 local terms energy: -637.750638 where: bonds (distance) C4'-P energy: -126.238 bonds (distance) P-C4' energy: -107.629 flat angles C4'-P-C4' energy: -136.440 flat angles P-C4'-P energy: -98.392 tors. eta vs tors. theta energy: -169.051 Dist. restrs. and SS energy: 10.382 (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: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -2137.083929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.083929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.776201 (E_RNA) where: Base-Base interactions energy: -1492.640 where: short stacking energy: -598.501 Base-Backbone interact. energy: -2.172 local terms energy: -652.964131 where: bonds (distance) C4'-P energy: -123.677 bonds (distance) P-C4' energy: -122.685 flat angles C4'-P-C4' energy: -139.498 flat angles P-C4'-P energy: -83.161 tors. eta vs tors. theta energy: -183.942 Dist. restrs. and SS energy: 10.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -2051.862168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.862168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.622361 (E_RNA) where: Base-Base interactions energy: -1443.009 where: short stacking energy: -614.419 Base-Backbone interact. energy: 3.809 local terms energy: -630.423119 where: bonds (distance) C4'-P energy: -118.107 bonds (distance) P-C4' energy: -107.992 flat angles C4'-P-C4' energy: -126.823 flat angles P-C4'-P energy: -102.089 tors. eta vs tors. theta energy: -175.412 Dist. restrs. and SS energy: 17.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -2053.766178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.766178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.821057 (E_RNA) where: Base-Base interactions energy: -1462.242 where: short stacking energy: -576.367 Base-Backbone interact. energy: -7.345 local terms energy: -603.234138 where: bonds (distance) C4'-P energy: -110.438 bonds (distance) P-C4' energy: -111.221 flat angles C4'-P-C4' energy: -133.475 flat angles P-C4'-P energy: -88.335 tors. eta vs tors. theta energy: -159.765 Dist. restrs. and SS energy: 19.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1906.388487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.388487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.439450 (E_RNA) where: Base-Base interactions energy: -1367.736 where: short stacking energy: -571.500 Base-Backbone interact. energy: 1.545 local terms energy: -560.248946 where: bonds (distance) C4'-P energy: -104.595 bonds (distance) P-C4' energy: -114.957 flat angles C4'-P-C4' energy: -124.119 flat angles P-C4'-P energy: -81.386 tors. eta vs tors. theta energy: -135.192 Dist. restrs. and SS energy: 20.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1887.419238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.419238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.441213 (E_RNA) where: Base-Base interactions energy: -1331.715 where: short stacking energy: -528.512 Base-Backbone interact. energy: 0.751 local terms energy: -571.477375 where: bonds (distance) C4'-P energy: -121.820 bonds (distance) P-C4' energy: -100.208 flat angles C4'-P-C4' energy: -119.087 flat angles P-C4'-P energy: -79.358 tors. eta vs tors. theta energy: -151.004 Dist. restrs. and SS energy: 15.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1816.501749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.501749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.173520 (E_RNA) where: Base-Base interactions energy: -1248.756 where: short stacking energy: -506.169 Base-Backbone interact. energy: -2.514 local terms energy: -579.903224 where: bonds (distance) C4'-P energy: -117.764 bonds (distance) P-C4' energy: -106.024 flat angles C4'-P-C4' energy: -122.988 flat angles P-C4'-P energy: -83.183 tors. eta vs tors. theta energy: -149.945 Dist. restrs. and SS energy: 14.672 (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: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1581.990160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.990160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.662426 (E_RNA) where: Base-Base interactions energy: -1124.971 where: short stacking energy: -430.712 Base-Backbone interact. energy: 5.193 local terms energy: -480.884439 where: bonds (distance) C4'-P energy: -87.618 bonds (distance) P-C4' energy: -94.156 flat angles C4'-P-C4' energy: -121.387 flat angles P-C4'-P energy: -69.290 tors. eta vs tors. theta energy: -108.433 Dist. restrs. and SS energy: 18.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1428.595680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.595680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.389488 (E_RNA) where: Base-Base interactions energy: -1019.150 where: short stacking energy: -425.331 Base-Backbone interact. energy: -1.719 local terms energy: -441.521087 where: bonds (distance) C4'-P energy: -89.914 bonds (distance) P-C4' energy: -105.061 flat angles C4'-P-C4' energy: -98.577 flat angles P-C4'-P energy: -61.761 tors. eta vs tors. theta energy: -86.209 Dist. restrs. and SS energy: 33.794 (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: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1393.119787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.119787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.143268 (E_RNA) where: Base-Base interactions energy: -997.109 where: short stacking energy: -390.492 Base-Backbone interact. energy: -3.395 local terms energy: -430.638872 where: bonds (distance) C4'-P energy: -80.942 bonds (distance) P-C4' energy: -81.756 flat angles C4'-P-C4' energy: -102.056 flat angles P-C4'-P energy: -60.809 tors. eta vs tors. theta energy: -105.076 Dist. restrs. and SS energy: 38.023 (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: 124 Temperature: 0.900000 Total energy: -2166.671143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.671143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.287620 (E_RNA) where: Base-Base interactions energy: -1516.921 where: short stacking energy: -631.619 Base-Backbone interact. energy: 0.398 local terms energy: -660.764253 where: bonds (distance) C4'-P energy: -119.617 bonds (distance) P-C4' energy: -120.846 flat angles C4'-P-C4' energy: -145.183 flat angles P-C4'-P energy: -95.464 tors. eta vs tors. theta energy: -179.655 Dist. restrs. and SS energy: 10.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -2148.164089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.164089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.880949 (E_RNA) where: Base-Base interactions energy: -1503.432 where: short stacking energy: -614.815 Base-Backbone interact. energy: 0.907 local terms energy: -656.355903 where: bonds (distance) C4'-P energy: -118.213 bonds (distance) P-C4' energy: -118.333 flat angles C4'-P-C4' energy: -137.076 flat angles P-C4'-P energy: -108.985 tors. eta vs tors. theta energy: -173.749 Dist. restrs. and SS energy: 10.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -2053.935553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.935553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.551941 (E_RNA) where: Base-Base interactions energy: -1462.220 where: short stacking energy: -602.291 Base-Backbone interact. energy: -2.407 local terms energy: -603.924288 where: bonds (distance) C4'-P energy: -97.478 bonds (distance) P-C4' energy: -128.402 flat angles C4'-P-C4' energy: -126.050 flat angles P-C4'-P energy: -85.742 tors. eta vs tors. theta energy: -166.252 Dist. restrs. and SS energy: 14.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1987.205605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.205605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.567894 (E_RNA) where: Base-Base interactions energy: -1426.508 where: short stacking energy: -571.734 Base-Backbone interact. energy: 2.854 local terms energy: -578.913738 where: bonds (distance) C4'-P energy: -110.223 bonds (distance) P-C4' energy: -105.937 flat angles C4'-P-C4' energy: -134.020 flat angles P-C4'-P energy: -84.447 tors. eta vs tors. theta energy: -144.287 Dist. restrs. and SS energy: 15.362 (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: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1930.640404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.640404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.478336 (E_RNA) where: Base-Base interactions energy: -1355.054 where: short stacking energy: -531.279 Base-Backbone interact. energy: -2.086 local terms energy: -582.338109 where: bonds (distance) C4'-P energy: -98.997 bonds (distance) P-C4' energy: -121.143 flat angles C4'-P-C4' energy: -130.271 flat angles P-C4'-P energy: -89.564 tors. eta vs tors. theta energy: -142.363 Dist. restrs. and SS energy: 8.838 (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: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1834.723244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.723244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.783776 (E_RNA) where: Base-Base interactions energy: -1324.774 where: short stacking energy: -511.208 Base-Backbone interact. energy: 2.954 local terms energy: -533.963537 where: bonds (distance) C4'-P energy: -102.359 bonds (distance) P-C4' energy: -93.464 flat angles C4'-P-C4' energy: -118.499 flat angles P-C4'-P energy: -79.369 tors. eta vs tors. theta energy: -140.274 Dist. restrs. and SS energy: 21.061 (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: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1793.374508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.374508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.945109 (E_RNA) where: Base-Base interactions energy: -1255.675 where: short stacking energy: -496.851 Base-Backbone interact. energy: -0.288 local terms energy: -547.982329 where: bonds (distance) C4'-P energy: -109.983 bonds (distance) P-C4' energy: -90.809 flat angles C4'-P-C4' energy: -118.811 flat angles P-C4'-P energy: -83.732 tors. eta vs tors. theta energy: -144.647 Dist. restrs. and SS energy: 10.571 (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: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1560.629856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.629856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.924042 (E_RNA) where: Base-Base interactions energy: -1090.407 where: short stacking energy: -421.774 Base-Backbone interact. energy: -3.047 local terms energy: -490.469430 where: bonds (distance) C4'-P energy: -94.229 bonds (distance) P-C4' energy: -104.419 flat angles C4'-P-C4' energy: -111.932 flat angles P-C4'-P energy: -71.686 tors. eta vs tors. theta energy: -108.203 Dist. restrs. and SS energy: 23.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1512.602016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.602016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.710903 (E_RNA) where: Base-Base interactions energy: -1061.335 where: short stacking energy: -438.319 Base-Backbone interact. energy: 4.046 local terms energy: -481.421931 where: bonds (distance) C4'-P energy: -105.973 bonds (distance) P-C4' energy: -91.632 flat angles C4'-P-C4' energy: -110.150 flat angles P-C4'-P energy: -73.816 tors. eta vs tors. theta energy: -99.850 Dist. restrs. and SS energy: 26.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1423.233162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.233162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.625828 (E_RNA) where: Base-Base interactions energy: -979.298 where: short stacking energy: -373.813 Base-Backbone interact. energy: -3.783 local terms energy: -463.545052 where: bonds (distance) C4'-P energy: -99.484 bonds (distance) P-C4' energy: -96.538 flat angles C4'-P-C4' energy: -108.481 flat angles P-C4'-P energy: -64.057 tors. eta vs tors. theta energy: -94.985 Dist. restrs. and SS energy: 23.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -2193.977041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.977041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.951362 (E_RNA) where: Base-Base interactions energy: -1540.302 where: short stacking energy: -618.775 Base-Backbone interact. energy: -1.241 local terms energy: -661.408153 where: bonds (distance) C4'-P energy: -111.576 bonds (distance) P-C4' energy: -135.737 flat angles C4'-P-C4' energy: -139.178 flat angles P-C4'-P energy: -99.562 tors. eta vs tors. theta energy: -175.355 Dist. restrs. and SS energy: 8.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -2139.892754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.892754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.815515 (E_RNA) where: Base-Base interactions energy: -1485.112 where: short stacking energy: -630.130 Base-Backbone interact. energy: -0.715 local terms energy: -666.987689 where: bonds (distance) C4'-P energy: -118.238 bonds (distance) P-C4' energy: -124.699 flat angles C4'-P-C4' energy: -145.845 flat angles P-C4'-P energy: -97.170 tors. eta vs tors. theta energy: -181.035 Dist. restrs. and SS energy: 12.923 (S_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: 125 Temperature: 1.000000 Total energy: -2027.327976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.327976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.586423 (E_RNA) where: Base-Base interactions energy: -1431.096 where: short stacking energy: -576.604 Base-Backbone interact. energy: 5.441 local terms energy: -615.931197 where: bonds (distance) C4'-P energy: -123.821 bonds (distance) P-C4' energy: -125.770 flat angles C4'-P-C4' energy: -126.149 flat angles P-C4'-P energy: -76.657 tors. eta vs tors. theta energy: -163.535 Dist. restrs. and SS energy: 14.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -2029.819839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.819839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.590771 (E_RNA) where: Base-Base interactions energy: -1437.647 where: short stacking energy: -594.149 Base-Backbone interact. energy: 2.103 local terms energy: -609.046630 where: bonds (distance) C4'-P energy: -117.690 bonds (distance) P-C4' energy: -111.764 flat angles C4'-P-C4' energy: -131.933 flat angles P-C4'-P energy: -95.133 tors. eta vs tors. theta energy: -152.526 Dist. restrs. and SS energy: 14.771 (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: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1936.584305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.584305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.043382 (E_RNA) where: Base-Base interactions energy: -1362.484 where: short stacking energy: -542.497 Base-Backbone interact. energy: 0.660 local terms energy: -586.219029 where: bonds (distance) C4'-P energy: -119.040 bonds (distance) P-C4' energy: -113.716 flat angles C4'-P-C4' energy: -124.224 flat angles P-C4'-P energy: -74.570 tors. eta vs tors. theta energy: -154.669 Dist. restrs. and SS energy: 11.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1812.103869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.103869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.050802 (E_RNA) where: Base-Base interactions energy: -1269.279 where: short stacking energy: -514.389 Base-Backbone interact. energy: 0.602 local terms energy: -570.374108 where: bonds (distance) C4'-P energy: -105.593 bonds (distance) P-C4' energy: -108.534 flat angles C4'-P-C4' energy: -116.404 flat angles P-C4'-P energy: -87.678 tors. eta vs tors. theta energy: -152.165 Dist. restrs. and SS energy: 26.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1743.645372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.645372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.217306 (E_RNA) where: Base-Base interactions energy: -1210.968 where: short stacking energy: -505.581 Base-Backbone interact. energy: -0.454 local terms energy: -543.794652 where: bonds (distance) C4'-P energy: -107.148 bonds (distance) P-C4' energy: -97.313 flat angles C4'-P-C4' energy: -117.351 flat angles P-C4'-P energy: -79.722 tors. eta vs tors. theta energy: -142.260 Dist. restrs. and SS energy: 11.572 (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: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1544.077693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.077693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.562530 (E_RNA) where: Base-Base interactions energy: -1077.104 where: short stacking energy: -424.400 Base-Backbone interact. energy: 1.562 local terms energy: -486.021188 where: bonds (distance) C4'-P energy: -115.819 bonds (distance) P-C4' energy: -93.345 flat angles C4'-P-C4' energy: -115.627 flat angles P-C4'-P energy: -60.780 tors. eta vs tors. theta energy: -100.450 Dist. restrs. and SS energy: 17.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1515.471902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.471902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.308245 (E_RNA) where: Base-Base interactions energy: -1077.230 where: short stacking energy: -428.583 Base-Backbone interact. energy: -2.757 local terms energy: -465.321917 where: bonds (distance) C4'-P energy: -105.536 bonds (distance) P-C4' energy: -87.613 flat angles C4'-P-C4' energy: -109.841 flat angles P-C4'-P energy: -60.423 tors. eta vs tors. theta energy: -101.908 Dist. restrs. and SS energy: 29.836 (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: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1403.515930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.515930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.754458 (E_RNA) where: Base-Base interactions energy: -965.056 where: short stacking energy: -411.275 Base-Backbone interact. energy: 0.554 local terms energy: -472.252373 where: bonds (distance) C4'-P energy: -100.668 bonds (distance) P-C4' energy: -101.127 flat angles C4'-P-C4' energy: -109.264 flat angles P-C4'-P energy: -44.950 tors. eta vs tors. theta energy: -116.243 Dist. restrs. and SS energy: 33.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -2199.798866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.798866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.406560 (E_RNA) where: Base-Base interactions energy: -1529.293 where: short stacking energy: -625.134 Base-Backbone interact. energy: -5.876 local terms energy: -674.237225 where: bonds (distance) C4'-P energy: -121.688 bonds (distance) P-C4' energy: -119.357 flat angles C4'-P-C4' energy: -137.587 flat angles P-C4'-P energy: -111.336 tors. eta vs tors. theta energy: -184.270 Dist. restrs. and SS energy: 9.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -2137.807846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.807846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.249806 (E_RNA) where: Base-Base interactions energy: -1495.196 where: short stacking energy: -610.395 Base-Backbone interact. energy: -1.951 local terms energy: -651.103075 where: bonds (distance) C4'-P energy: -127.556 bonds (distance) P-C4' energy: -129.217 flat angles C4'-P-C4' energy: -133.366 flat angles P-C4'-P energy: -92.155 tors. eta vs tors. theta energy: -168.809 Dist. restrs. and SS energy: 10.442 (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: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -2073.712241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.712241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.377958 (E_RNA) where: Base-Base interactions energy: -1452.185 where: short stacking energy: -588.803 Base-Backbone interact. energy: -2.567 local terms energy: -635.625939 where: bonds (distance) C4'-P energy: -122.590 bonds (distance) P-C4' energy: -120.722 flat angles C4'-P-C4' energy: -138.872 flat angles P-C4'-P energy: -90.205 tors. eta vs tors. theta energy: -163.237 Dist. restrs. and SS energy: 16.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -2015.191433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.191433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.616051 (E_RNA) where: Base-Base interactions energy: -1435.243 where: short stacking energy: -573.800 Base-Backbone interact. energy: -2.151 local terms energy: -592.221993 where: bonds (distance) C4'-P energy: -116.461 bonds (distance) P-C4' energy: -93.201 flat angles C4'-P-C4' energy: -134.673 flat angles P-C4'-P energy: -87.725 tors. eta vs tors. theta energy: -160.163 Dist. restrs. and SS energy: 14.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1935.069907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.069907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.553473 (E_RNA) where: Base-Base interactions energy: -1350.746 where: short stacking energy: -528.454 Base-Backbone interact. energy: 0.581 local terms energy: -593.388559 where: bonds (distance) C4'-P energy: -113.580 bonds (distance) P-C4' energy: -119.652 flat angles C4'-P-C4' energy: -127.492 flat angles P-C4'-P energy: -74.844 tors. eta vs tors. theta energy: -157.821 Dist. restrs. and SS energy: 8.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1825.078998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.078998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.013851 (E_RNA) where: Base-Base interactions energy: -1281.692 where: short stacking energy: -531.172 Base-Backbone interact. energy: 2.749 local terms energy: -572.070430 where: bonds (distance) C4'-P energy: -102.364 bonds (distance) P-C4' energy: -109.879 flat angles C4'-P-C4' energy: -129.140 flat angles P-C4'-P energy: -89.346 tors. eta vs tors. theta energy: -141.342 Dist. restrs. and SS energy: 25.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1748.418379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.418379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.593999 (E_RNA) where: Base-Base interactions energy: -1253.462 where: short stacking energy: -507.608 Base-Backbone interact. energy: 0.188 local terms energy: -510.320557 where: bonds (distance) C4'-P energy: -76.872 bonds (distance) P-C4' energy: -121.001 flat angles C4'-P-C4' energy: -115.067 flat angles P-C4'-P energy: -57.002 tors. eta vs tors. theta energy: -140.379 Dist. restrs. and SS energy: 15.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1594.096438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.096438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.740619 (E_RNA) where: Base-Base interactions energy: -1112.135 where: short stacking energy: -425.925 Base-Backbone interact. energy: 0.913 local terms energy: -507.518544 where: bonds (distance) C4'-P energy: -116.596 bonds (distance) P-C4' energy: -103.273 flat angles C4'-P-C4' energy: -113.947 flat angles P-C4'-P energy: -71.126 tors. eta vs tors. theta energy: -102.576 Dist. restrs. and SS energy: 24.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1548.100708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.100708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.145509 (E_RNA) where: Base-Base interactions energy: -1124.856 where: short stacking energy: -431.780 Base-Backbone interact. energy: -2.326 local terms energy: -446.963638 where: bonds (distance) C4'-P energy: -85.460 bonds (distance) P-C4' energy: -103.276 flat angles C4'-P-C4' energy: -106.361 flat angles P-C4'-P energy: -53.256 tors. eta vs tors. theta energy: -98.610 Dist. restrs. and SS energy: 26.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1325.357246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.357246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.533450 (E_RNA) where: Base-Base interactions energy: -930.708 where: short stacking energy: -381.510 Base-Backbone interact. energy: 12.339 local terms energy: -436.164520 where: bonds (distance) C4'-P energy: -77.235 bonds (distance) P-C4' energy: -100.755 flat angles C4'-P-C4' energy: -101.675 flat angles P-C4'-P energy: -72.185 tors. eta vs tors. theta energy: -84.315 Dist. restrs. and SS energy: 29.176 (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: 127 Temperature: 0.900000 Total energy: -2225.668653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.668653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.281911 (E_RNA) where: Base-Base interactions energy: -1546.048 where: short stacking energy: -637.958 Base-Backbone interact. energy: -2.942 local terms energy: -689.292159 where: bonds (distance) C4'-P energy: -137.896 bonds (distance) P-C4' energy: -132.913 flat angles C4'-P-C4' energy: -141.973 flat angles P-C4'-P energy: -88.517 tors. eta vs tors. theta energy: -187.993 Dist. restrs. and SS energy: 12.613 (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: 127 Temperature: 0.950000 Total energy: -2112.849992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.849992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.362915 (E_RNA) where: Base-Base interactions energy: -1479.866 where: short stacking energy: -602.987 Base-Backbone interact. energy: -2.589 local terms energy: -640.908362 where: bonds (distance) C4'-P energy: -123.595 bonds (distance) P-C4' energy: -116.876 flat angles C4'-P-C4' energy: -146.016 flat angles P-C4'-P energy: -91.503 tors. eta vs tors. theta energy: -162.919 Dist. restrs. and SS energy: 10.513 (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: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -2071.997436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.997436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.856417 (E_RNA) where: Base-Base interactions energy: -1453.512 where: short stacking energy: -599.372 Base-Backbone interact. energy: -3.279 local terms energy: -634.065324 where: bonds (distance) C4'-P energy: -131.931 bonds (distance) P-C4' energy: -117.364 flat angles C4'-P-C4' energy: -139.676 flat angles P-C4'-P energy: -74.580 tors. eta vs tors. theta energy: -170.514 Dist. restrs. and SS energy: 18.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -2015.985306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.985306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.711752 (E_RNA) where: Base-Base interactions energy: -1414.288 where: short stacking energy: -573.750 Base-Backbone interact. energy: -3.644 local terms energy: -617.779740 where: bonds (distance) C4'-P energy: -126.972 bonds (distance) P-C4' energy: -124.635 flat angles C4'-P-C4' energy: -130.503 flat angles P-C4'-P energy: -73.544 tors. eta vs tors. theta energy: -162.125 Dist. restrs. and SS energy: 19.726 (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: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1935.760116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.760116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.065044 (E_RNA) where: Base-Base interactions energy: -1348.850 where: short stacking energy: -566.399 Base-Backbone interact. energy: -3.315 local terms energy: -598.900568 where: bonds (distance) C4'-P energy: -113.404 bonds (distance) P-C4' energy: -116.797 flat angles C4'-P-C4' energy: -128.403 flat angles P-C4'-P energy: -89.000 tors. eta vs tors. theta energy: -151.296 Dist. restrs. and SS energy: 15.305 (S_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: -1837.151661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.151661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.319860 (E_RNA) where: Base-Base interactions energy: -1307.743 where: short stacking energy: -502.536 Base-Backbone interact. energy: -0.717 local terms energy: -550.859451 where: bonds (distance) C4'-P energy: -106.964 bonds (distance) P-C4' energy: -114.869 flat angles C4'-P-C4' energy: -120.068 flat angles P-C4'-P energy: -78.004 tors. eta vs tors. theta energy: -130.954 Dist. restrs. and SS energy: 22.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1755.069834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.069834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.618605 (E_RNA) where: Base-Base interactions energy: -1247.017 where: short stacking energy: -501.517 Base-Backbone interact. energy: 2.494 local terms energy: -532.095831 where: bonds (distance) C4'-P energy: -114.161 bonds (distance) P-C4' energy: -97.551 flat angles C4'-P-C4' energy: -127.361 flat angles P-C4'-P energy: -71.418 tors. eta vs tors. theta energy: -121.603 Dist. restrs. and SS energy: 21.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1617.659120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.659120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.199857 (E_RNA) where: Base-Base interactions energy: -1136.814 where: short stacking energy: -459.000 Base-Backbone interact. energy: 1.098 local terms energy: -496.484244 where: bonds (distance) C4'-P energy: -85.792 bonds (distance) P-C4' energy: -109.286 flat angles C4'-P-C4' energy: -119.732 flat angles P-C4'-P energy: -69.960 tors. eta vs tors. theta energy: -111.714 Dist. restrs. and SS energy: 14.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1509.210295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.210295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.459923 (E_RNA) where: Base-Base interactions energy: -1049.333 where: short stacking energy: -445.130 Base-Backbone interact. energy: -2.359 local terms energy: -485.767988 where: bonds (distance) C4'-P energy: -93.505 bonds (distance) P-C4' energy: -97.050 flat angles C4'-P-C4' energy: -113.911 flat angles P-C4'-P energy: -65.736 tors. eta vs tors. theta energy: -115.566 Dist. restrs. and SS energy: 28.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1335.195365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.195365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.383362 (E_RNA) where: Base-Base interactions energy: -960.008 where: short stacking energy: -392.102 Base-Backbone interact. energy: -0.178 local terms energy: -418.196865 where: bonds (distance) C4'-P energy: -86.311 bonds (distance) P-C4' energy: -98.008 flat angles C4'-P-C4' energy: -107.245 flat angles P-C4'-P energy: -54.417 tors. eta vs tors. theta energy: -72.215 Dist. restrs. and SS energy: 43.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -2203.338045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.338045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.803510 (E_RNA) where: Base-Base interactions energy: -1520.869 where: short stacking energy: -631.573 Base-Backbone interact. energy: -3.443 local terms energy: -691.491346 where: bonds (distance) C4'-P energy: -126.423 bonds (distance) P-C4' energy: -135.241 flat angles C4'-P-C4' energy: -141.788 flat angles P-C4'-P energy: -100.297 tors. eta vs tors. theta energy: -187.743 Dist. restrs. and SS energy: 12.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -2135.373890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.373890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.186380 (E_RNA) where: Base-Base interactions energy: -1492.110 where: short stacking energy: -600.665 Base-Backbone interact. energy: 1.199 local terms energy: -655.274850 where: bonds (distance) C4'-P energy: -117.226 bonds (distance) P-C4' energy: -123.793 flat angles C4'-P-C4' energy: -136.218 flat angles P-C4'-P energy: -100.078 tors. eta vs tors. theta energy: -177.960 Dist. restrs. and SS energy: 10.812 (S_DIST_RNA) chem. 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: -2082.430509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.430509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.243939 (E_RNA) where: Base-Base interactions energy: -1477.806 where: short stacking energy: -570.860 Base-Backbone interact. energy: 0.494 local terms energy: -623.932136 where: bonds (distance) C4'-P energy: -124.005 bonds (distance) P-C4' energy: -113.684 flat angles C4'-P-C4' energy: -136.982 flat angles P-C4'-P energy: -95.566 tors. eta vs tors. theta energy: -153.694 Dist. restrs. and SS energy: 18.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -2048.734771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.734771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.827170 (E_RNA) where: Base-Base interactions energy: -1471.603 where: short stacking energy: -592.385 Base-Backbone interact. energy: -3.950 local terms energy: -587.273742 where: bonds (distance) C4'-P energy: -110.695 bonds (distance) P-C4' energy: -108.250 flat angles C4'-P-C4' energy: -135.262 flat angles P-C4'-P energy: -74.189 tors. eta vs tors. theta energy: -158.878 Dist. restrs. and SS energy: 14.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1956.782124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.782124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.252521 (E_RNA) where: Base-Base interactions energy: -1377.337 where: short stacking energy: -546.402 Base-Backbone interact. energy: 0.012 local terms energy: -588.928042 where: bonds (distance) C4'-P energy: -112.580 bonds (distance) P-C4' energy: -106.884 flat angles C4'-P-C4' energy: -114.433 flat angles P-C4'-P energy: -82.861 tors. eta vs tors. theta energy: -172.171 Dist. restrs. and SS energy: 9.470 (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: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1865.113308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.113308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.360993 (E_RNA) where: Base-Base interactions energy: -1349.016 where: short stacking energy: -534.208 Base-Backbone interact. energy: 0.541 local terms energy: -540.886188 where: bonds (distance) C4'-P energy: -109.044 bonds (distance) P-C4' energy: -86.331 flat angles C4'-P-C4' energy: -113.108 flat angles P-C4'-P energy: -82.534 tors. eta vs tors. theta energy: -149.869 Dist. restrs. and SS energy: 24.248 (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: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1707.128289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.128289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.091496 (E_RNA) where: Base-Base interactions energy: -1217.024 where: short stacking energy: -493.415 Base-Backbone interact. energy: 3.367 local terms energy: -510.434127 where: bonds (distance) C4'-P energy: -110.632 bonds (distance) P-C4' energy: -106.405 flat angles C4'-P-C4' energy: -110.879 flat angles P-C4'-P energy: -47.937 tors. eta vs tors. theta energy: -134.581 Dist. restrs. and SS energy: 16.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1608.481100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.481100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.290132 (E_RNA) where: Base-Base interactions energy: -1105.390 where: short stacking energy: -448.415 Base-Backbone interact. energy: 0.165 local terms energy: -525.064903 where: bonds (distance) C4'-P energy: -128.756 bonds (distance) P-C4' energy: -104.720 flat angles C4'-P-C4' energy: -112.635 flat angles P-C4'-P energy: -70.499 tors. eta vs tors. theta energy: -108.455 Dist. restrs. and SS energy: 21.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1506.656210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.656210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.265842 (E_RNA) where: Base-Base interactions energy: -1065.085 where: short stacking energy: -402.583 Base-Backbone interact. energy: -2.464 local terms energy: -459.716828 where: bonds (distance) C4'-P energy: -91.446 bonds (distance) P-C4' energy: -76.278 flat angles C4'-P-C4' energy: -111.913 flat angles P-C4'-P energy: -68.896 tors. eta vs tors. theta energy: -111.184 Dist. restrs. and SS energy: 20.610 (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: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1398.802943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.802943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.210535 (E_RNA) where: Base-Base interactions energy: -976.235 where: short stacking energy: -408.032 Base-Backbone interact. energy: -1.318 local terms energy: -450.657853 where: bonds (distance) C4'-P energy: -91.424 bonds (distance) P-C4' energy: -95.549 flat angles C4'-P-C4' energy: -117.266 flat angles P-C4'-P energy: -56.275 tors. eta vs tors. theta energy: -90.143 Dist. restrs. and SS energy: 29.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -2201.579450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.579450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.089613 (E_RNA) where: Base-Base interactions energy: -1512.525 where: short stacking energy: -629.024 Base-Backbone interact. energy: -4.351 local terms energy: -695.214065 where: bonds (distance) C4'-P energy: -136.098 bonds (distance) P-C4' energy: -130.602 flat angles C4'-P-C4' energy: -146.330 flat angles P-C4'-P energy: -100.429 tors. eta vs tors. theta energy: -181.754 Dist. restrs. and SS energy: 10.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -2152.201142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.201142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.512000 (E_RNA) where: Base-Base interactions energy: -1514.994 where: short stacking energy: -611.247 Base-Backbone interact. energy: -3.535 local terms energy: -642.983524 where: bonds (distance) C4'-P energy: -124.782 bonds (distance) P-C4' energy: -115.625 flat angles C4'-P-C4' energy: -138.204 flat angles P-C4'-P energy: -85.988 tors. eta vs tors. theta energy: -178.385 Dist. restrs. and SS energy: 9.311 (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: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -2093.714052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.714052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.127653 (E_RNA) where: Base-Base interactions energy: -1512.492 where: short stacking energy: -599.279 Base-Backbone interact. energy: -0.281 local terms energy: -602.354685 where: bonds (distance) C4'-P energy: -95.554 bonds (distance) P-C4' energy: -117.343 flat angles C4'-P-C4' energy: -148.585 flat angles P-C4'-P energy: -86.286 tors. eta vs tors. theta energy: -154.586 Dist. restrs. and SS energy: 21.414 (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: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -2009.959894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.959894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.083607 (E_RNA) where: Base-Base interactions energy: -1405.608 where: short stacking energy: -572.288 Base-Backbone interact. energy: -3.013 local terms energy: -618.462777 where: bonds (distance) C4'-P energy: -113.477 bonds (distance) P-C4' energy: -122.906 flat angles C4'-P-C4' energy: -125.589 flat angles P-C4'-P energy: -99.040 tors. eta vs tors. theta energy: -157.451 Dist. restrs. and SS energy: 17.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1902.407020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.407020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.522798 (E_RNA) where: Base-Base interactions energy: -1346.388 where: short stacking energy: -543.539 Base-Backbone interact. energy: -0.774 local terms energy: -570.361103 where: bonds (distance) C4'-P energy: -94.315 bonds (distance) P-C4' energy: -124.118 flat angles C4'-P-C4' energy: -114.572 flat angles P-C4'-P energy: -78.627 tors. eta vs tors. theta energy: -158.729 Dist. restrs. and SS energy: 15.116 (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: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1886.980284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.980284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.206119 (E_RNA) where: Base-Base interactions energy: -1352.693 where: short stacking energy: -541.105 Base-Backbone interact. energy: 0.334 local terms energy: -560.846678 where: bonds (distance) C4'-P energy: -117.775 bonds (distance) P-C4' energy: -93.037 flat angles C4'-P-C4' energy: -134.654 flat angles P-C4'-P energy: -72.777 tors. eta vs tors. theta energy: -142.605 Dist. restrs. and SS energy: 26.226 (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: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1712.498104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.498104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.036960 (E_RNA) where: Base-Base interactions energy: -1209.118 where: short stacking energy: -474.020 Base-Backbone interact. energy: -0.429 local terms energy: -511.490049 where: bonds (distance) C4'-P energy: -97.379 bonds (distance) P-C4' energy: -100.942 flat angles C4'-P-C4' energy: -109.214 flat angles P-C4'-P energy: -88.945 tors. eta vs tors. theta energy: -115.009 Dist. restrs. and SS energy: 8.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1587.036400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.036400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.968102 (E_RNA) where: Base-Base interactions energy: -1110.619 where: short stacking energy: -448.132 Base-Backbone interact. energy: 3.118 local terms energy: -512.467033 where: bonds (distance) C4'-P energy: -84.899 bonds (distance) P-C4' energy: -114.140 flat angles C4'-P-C4' energy: -116.935 flat angles P-C4'-P energy: -70.832 tors. eta vs tors. theta energy: -125.661 Dist. restrs. and SS energy: 32.932 (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: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1556.378184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.378184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.332627 (E_RNA) where: Base-Base interactions energy: -1084.681 where: short stacking energy: -422.094 Base-Backbone interact. energy: -1.181 local terms energy: -484.469904 where: bonds (distance) C4'-P energy: -95.684 bonds (distance) P-C4' energy: -107.461 flat angles C4'-P-C4' energy: -109.119 flat angles P-C4'-P energy: -65.400 tors. eta vs tors. theta energy: -106.806 Dist. restrs. and SS energy: 13.954 (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: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1381.536412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.536412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.711710 (E_RNA) where: Base-Base interactions energy: -947.451 where: short stacking energy: -395.793 Base-Backbone interact. energy: -2.198 local terms energy: -453.062503 where: bonds (distance) C4'-P energy: -98.462 bonds (distance) P-C4' energy: -109.661 flat angles C4'-P-C4' energy: -99.359 flat angles P-C4'-P energy: -59.465 tors. eta vs tors. theta energy: -86.116 Dist. restrs. and SS energy: 21.175 (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: 130 Temperature: 0.900000 Total energy: -2207.313321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.313321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.325108 (E_RNA) where: Base-Base interactions energy: -1546.141 where: short stacking energy: -620.576 Base-Backbone interact. energy: -3.404 local terms energy: -667.779395 where: bonds (distance) C4'-P energy: -119.778 bonds (distance) P-C4' energy: -125.460 flat angles C4'-P-C4' energy: -141.132 flat angles P-C4'-P energy: -101.739 tors. eta vs tors. theta energy: -179.670 Dist. restrs. and SS energy: 10.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -2135.987034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.987034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.301844 (E_RNA) where: Base-Base interactions energy: -1515.956 where: short stacking energy: -628.471 Base-Backbone interact. energy: -2.839 local terms energy: -626.506572 where: bonds (distance) C4'-P energy: -121.296 bonds (distance) P-C4' energy: -108.239 flat angles C4'-P-C4' energy: -133.162 flat angles P-C4'-P energy: -87.046 tors. eta vs tors. theta energy: -176.763 Dist. restrs. and SS energy: 9.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -2070.520957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.520957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.455450 (E_RNA) where: Base-Base interactions energy: -1447.087 where: short stacking energy: -599.053 Base-Backbone interact. energy: -3.255 local terms energy: -638.113302 where: bonds (distance) C4'-P energy: -122.481 bonds (distance) P-C4' energy: -113.870 flat angles C4'-P-C4' energy: -145.008 flat angles P-C4'-P energy: -85.786 tors. eta vs tors. theta energy: -170.968 Dist. restrs. and SS energy: 17.934 (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: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -2024.261060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.261060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.905248 (E_RNA) where: Base-Base interactions energy: -1421.596 where: short stacking energy: -585.063 Base-Backbone interact. energy: 0.674 local terms energy: -619.983091 where: bonds (distance) C4'-P energy: -108.569 bonds (distance) P-C4' energy: -113.816 flat angles C4'-P-C4' energy: -134.039 flat angles P-C4'-P energy: -94.861 tors. eta vs tors. theta energy: -168.698 Dist. restrs. and SS energy: 16.644 (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: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1885.813585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.813585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.285012 (E_RNA) where: Base-Base interactions energy: -1330.914 where: short stacking energy: -548.738 Base-Backbone interact. energy: -0.981 local terms energy: -577.390073 where: bonds (distance) C4'-P energy: -115.120 bonds (distance) P-C4' energy: -118.780 flat angles C4'-P-C4' energy: -131.600 flat angles P-C4'-P energy: -66.812 tors. eta vs tors. theta energy: -145.078 Dist. restrs. and SS energy: 23.471 (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: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1870.546997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.546997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.319837 (E_RNA) where: Base-Base interactions energy: -1324.574 where: short stacking energy: -520.656 Base-Backbone interact. energy: -4.453 local terms energy: -557.292785 where: bonds (distance) C4'-P energy: -101.339 bonds (distance) P-C4' energy: -101.890 flat angles C4'-P-C4' energy: -132.863 flat angles P-C4'-P energy: -85.161 tors. eta vs tors. theta energy: -136.040 Dist. restrs. and SS energy: 15.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1727.360718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.360718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.171032 (E_RNA) where: Base-Base interactions energy: -1200.568 where: short stacking energy: -465.568 Base-Backbone interact. energy: -2.076 local terms energy: -539.526995 where: bonds (distance) C4'-P energy: -118.774 bonds (distance) P-C4' energy: -95.054 flat angles C4'-P-C4' energy: -109.934 flat angles P-C4'-P energy: -87.101 tors. eta vs tors. theta energy: -128.664 Dist. restrs. and SS energy: 14.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1595.332874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.332874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.501251 (E_RNA) where: Base-Base interactions energy: -1120.444 where: short stacking energy: -449.318 Base-Backbone interact. energy: -8.162 local terms energy: -488.895903 where: bonds (distance) C4'-P energy: -91.553 bonds (distance) P-C4' energy: -106.329 flat angles C4'-P-C4' energy: -111.848 flat angles P-C4'-P energy: -62.297 tors. eta vs tors. theta energy: -116.869 Dist. restrs. and SS energy: 22.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1562.242804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.242804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.034064 (E_RNA) where: Base-Base interactions energy: -1123.669 where: short stacking energy: -453.827 Base-Backbone interact. energy: -0.573 local terms energy: -465.792175 where: bonds (distance) C4'-P energy: -87.629 bonds (distance) P-C4' energy: -114.089 flat angles C4'-P-C4' energy: -104.304 flat angles P-C4'-P energy: -58.045 tors. eta vs tors. theta energy: -101.725 Dist. restrs. and SS energy: 27.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1420.144627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.144627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.060597 (E_RNA) where: Base-Base interactions energy: -984.041 where: short stacking energy: -402.477 Base-Backbone interact. energy: 1.838 local terms energy: -463.857594 where: bonds (distance) C4'-P energy: -104.138 bonds (distance) P-C4' energy: -84.945 flat angles C4'-P-C4' energy: -112.620 flat angles P-C4'-P energy: -71.924 tors. eta vs tors. theta energy: -90.231 Dist. restrs. and SS energy: 25.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -2197.420762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.420762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.773139 (E_RNA) where: Base-Base interactions energy: -1538.681 where: short stacking energy: -649.273 Base-Backbone interact. energy: -2.653 local terms energy: -667.438688 where: bonds (distance) C4'-P energy: -118.324 bonds (distance) P-C4' energy: -125.477 flat angles C4'-P-C4' energy: -150.951 flat angles P-C4'-P energy: -92.236 tors. eta vs tors. theta energy: -180.450 Dist. restrs. and SS energy: 11.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -2119.594862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.594862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.055495 (E_RNA) where: Base-Base interactions energy: -1497.169 where: short stacking energy: -599.876 Base-Backbone interact. energy: -4.576 local terms energy: -637.310704 where: bonds (distance) C4'-P energy: -116.803 bonds (distance) P-C4' energy: -132.530 flat angles C4'-P-C4' energy: -137.416 flat angles P-C4'-P energy: -85.693 tors. eta vs tors. theta energy: -164.868 Dist. restrs. and SS energy: 19.461 (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: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -2071.762757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.762757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.554485 (E_RNA) where: Base-Base interactions energy: -1447.720 where: short stacking energy: -602.420 Base-Backbone interact. energy: 1.640 local terms energy: -637.474367 where: bonds (distance) C4'-P energy: -122.985 bonds (distance) P-C4' energy: -114.523 flat angles C4'-P-C4' energy: -136.204 flat angles P-C4'-P energy: -89.931 tors. eta vs tors. theta energy: -173.831 Dist. restrs. and SS energy: 11.792 (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: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -2004.237185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.237185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.438672 (E_RNA) where: Base-Base interactions energy: -1404.937 where: short stacking energy: -553.376 Base-Backbone interact. energy: 0.237 local terms energy: -615.738768 where: bonds (distance) C4'-P energy: -113.565 bonds (distance) P-C4' energy: -134.227 flat angles C4'-P-C4' energy: -133.816 flat angles P-C4'-P energy: -86.728 tors. eta vs tors. theta energy: -147.402 Dist. restrs. and SS energy: 16.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1918.389805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.389805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.111849 (E_RNA) where: Base-Base interactions energy: -1362.001 where: short stacking energy: -575.287 Base-Backbone interact. energy: -1.374 local terms energy: -578.736861 where: bonds (distance) C4'-P energy: -109.126 bonds (distance) P-C4' energy: -112.516 flat angles C4'-P-C4' energy: -116.213 flat angles P-C4'-P energy: -78.366 tors. eta vs tors. theta energy: -162.516 Dist. restrs. and SS energy: 23.722 (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: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1898.844728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.844728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.149225 (E_RNA) where: Base-Base interactions energy: -1340.156 where: short stacking energy: -524.243 Base-Backbone interact. energy: -2.851 local terms energy: -565.142964 where: bonds (distance) C4'-P energy: -114.274 bonds (distance) P-C4' energy: -114.106 flat angles C4'-P-C4' energy: -123.200 flat angles P-C4'-P energy: -71.483 tors. eta vs tors. theta energy: -142.080 Dist. restrs. and SS energy: 9.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1730.832330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.832330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.493983 (E_RNA) where: Base-Base interactions energy: -1190.558 where: short stacking energy: -492.512 Base-Backbone interact. energy: 2.013 local terms energy: -557.948546 where: bonds (distance) C4'-P energy: -95.140 bonds (distance) P-C4' energy: -104.649 flat angles C4'-P-C4' energy: -122.154 flat angles P-C4'-P energy: -100.679 tors. eta vs tors. theta energy: -135.327 Dist. restrs. and SS energy: 15.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1594.723975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.723975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.296706 (E_RNA) where: Base-Base interactions energy: -1135.811 where: short stacking energy: -450.462 Base-Backbone interact. energy: 6.778 local terms energy: -482.263761 where: bonds (distance) C4'-P energy: -94.279 bonds (distance) P-C4' energy: -120.348 flat angles C4'-P-C4' energy: -86.445 flat angles P-C4'-P energy: -63.208 tors. eta vs tors. theta energy: -117.984 Dist. restrs. and SS energy: 16.573 (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: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1544.716933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.716933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.308507 (E_RNA) where: Base-Base interactions energy: -1080.832 where: short stacking energy: -434.619 Base-Backbone interact. energy: 6.227 local terms energy: -498.702909 where: bonds (distance) C4'-P energy: -90.778 bonds (distance) P-C4' energy: -102.083 flat angles C4'-P-C4' energy: -108.945 flat angles P-C4'-P energy: -70.711 tors. eta vs tors. theta energy: -126.186 Dist. restrs. and SS energy: 28.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1439.597804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.597804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.614356 (E_RNA) where: Base-Base interactions energy: -981.075 where: short stacking energy: -400.457 Base-Backbone interact. energy: -2.451 local terms energy: -476.088124 where: bonds (distance) C4'-P energy: -111.658 bonds (distance) P-C4' energy: -98.168 flat angles C4'-P-C4' energy: -104.339 flat angles P-C4'-P energy: -63.883 tors. eta vs tors. theta energy: -98.041 Dist. restrs. and SS energy: 20.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -2209.435087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.435087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.789793 (E_RNA) where: Base-Base interactions energy: -1533.014 where: short stacking energy: -652.057 Base-Backbone interact. energy: -2.674 local terms energy: -688.102267 where: bonds (distance) C4'-P energy: -125.742 bonds (distance) P-C4' energy: -127.104 flat angles C4'-P-C4' energy: -146.311 flat angles P-C4'-P energy: -99.939 tors. eta vs tors. theta energy: -189.007 Dist. restrs. and SS energy: 14.355 (S_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: 132 Temperature: 0.950000 Total energy: -2142.257753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.257753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.489149 (E_RNA) where: Base-Base interactions energy: -1494.662 where: short stacking energy: -608.274 Base-Backbone interact. energy: -1.893 local terms energy: -662.934054 where: bonds (distance) C4'-P energy: -133.476 bonds (distance) P-C4' energy: -123.684 flat angles C4'-P-C4' energy: -135.508 flat angles P-C4'-P energy: -98.313 tors. eta vs tors. theta energy: -171.952 Dist. restrs. and SS energy: 17.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -2085.513994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.513994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.488771 (E_RNA) where: Base-Base interactions energy: -1465.449 where: short stacking energy: -605.619 Base-Backbone interact. energy: -3.135 local terms energy: -627.905177 where: bonds (distance) C4'-P energy: -121.288 bonds (distance) P-C4' energy: -106.920 flat angles C4'-P-C4' energy: -143.450 flat angles P-C4'-P energy: -83.156 tors. eta vs tors. theta energy: -173.091 Dist. restrs. and SS energy: 10.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1992.299476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.299476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.605266 (E_RNA) where: Base-Base interactions energy: -1400.237 where: short stacking energy: -566.067 Base-Backbone interact. energy: -4.959 local terms energy: -599.409458 where: bonds (distance) C4'-P energy: -123.449 bonds (distance) P-C4' energy: -106.445 flat angles C4'-P-C4' energy: -129.045 flat angles P-C4'-P energy: -85.107 tors. eta vs tors. theta energy: -155.364 Dist. restrs. and SS energy: 12.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1912.954884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.954884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.553849 (E_RNA) where: Base-Base interactions energy: -1348.428 where: short stacking energy: -539.640 Base-Backbone interact. energy: -1.391 local terms energy: -573.735052 where: bonds (distance) C4'-P energy: -110.602 bonds (distance) P-C4' energy: -106.118 flat angles C4'-P-C4' energy: -127.762 flat angles P-C4'-P energy: -80.852 tors. eta vs tors. theta energy: -148.401 Dist. restrs. and SS energy: 10.599 (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: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1910.431311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.431311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.454353 (E_RNA) where: Base-Base interactions energy: -1371.764 where: short stacking energy: -560.477 Base-Backbone interact. energy: 8.421 local terms energy: -574.110875 where: bonds (distance) C4'-P energy: -104.557 bonds (distance) P-C4' energy: -117.226 flat angles C4'-P-C4' energy: -114.239 flat angles P-C4'-P energy: -84.570 tors. eta vs tors. theta energy: -153.518 Dist. restrs. and SS energy: 27.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1734.797844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.797844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.717794 (E_RNA) where: Base-Base interactions energy: -1228.172 where: short stacking energy: -505.999 Base-Backbone interact. energy: 2.939 local terms energy: -527.483880 where: bonds (distance) C4'-P energy: -98.322 bonds (distance) P-C4' energy: -92.549 flat angles C4'-P-C4' energy: -125.830 flat angles P-C4'-P energy: -80.709 tors. eta vs tors. theta energy: -130.073 Dist. restrs. and SS energy: 17.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1588.227246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.227246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.227888 (E_RNA) where: Base-Base interactions energy: -1129.775 where: short stacking energy: -459.600 Base-Backbone interact. energy: -1.306 local terms energy: -482.146918 where: bonds (distance) C4'-P energy: -92.370 bonds (distance) P-C4' energy: -105.406 flat angles C4'-P-C4' energy: -101.636 flat angles P-C4'-P energy: -68.705 tors. eta vs tors. theta energy: -114.029 Dist. restrs. and SS energy: 25.001 (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: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1573.526491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.526491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.332734 (E_RNA) where: Base-Base interactions energy: -1099.210 where: short stacking energy: -425.452 Base-Backbone interact. energy: 0.458 local terms energy: -500.581422 where: bonds (distance) C4'-P energy: -103.333 bonds (distance) P-C4' energy: -105.729 flat angles C4'-P-C4' energy: -115.217 flat angles P-C4'-P energy: -68.236 tors. eta vs tors. theta energy: -108.067 Dist. restrs. and SS energy: 25.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1430.553523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.553523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.068771 (E_RNA) where: Base-Base interactions energy: -978.954 where: short stacking energy: -398.374 Base-Backbone interact. energy: -6.077 local terms energy: -466.037312 where: bonds (distance) C4'-P energy: -94.654 bonds (distance) P-C4' energy: -102.977 flat angles C4'-P-C4' energy: -105.117 flat angles P-C4'-P energy: -65.398 tors. eta vs tors. theta energy: -97.891 Dist. restrs. and SS energy: 20.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -2220.527447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.527447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.284776 (E_RNA) where: Base-Base interactions energy: -1577.031 where: short stacking energy: -641.742 Base-Backbone interact. energy: -1.480 local terms energy: -654.774318 where: bonds (distance) C4'-P energy: -127.152 bonds (distance) P-C4' energy: -118.515 flat angles C4'-P-C4' energy: -141.190 flat angles P-C4'-P energy: -89.827 tors. eta vs tors. theta energy: -178.091 Dist. restrs. and SS energy: 12.757 (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: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -2142.905496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.905496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.175109 (E_RNA) where: Base-Base interactions energy: -1498.881 where: short stacking energy: -621.244 Base-Backbone interact. energy: -2.008 local terms energy: -652.286047 where: bonds (distance) C4'-P energy: -115.007 bonds (distance) P-C4' energy: -114.268 flat angles C4'-P-C4' energy: -135.532 flat angles P-C4'-P energy: -102.667 tors. eta vs tors. theta energy: -184.812 Dist. restrs. and SS energy: 10.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -2076.356510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.356510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.132049 (E_RNA) where: Base-Base interactions energy: -1455.213 where: short stacking energy: -573.472 Base-Backbone interact. energy: 4.037 local terms energy: -644.955568 where: bonds (distance) C4'-P energy: -119.598 bonds (distance) P-C4' energy: -111.081 flat angles C4'-P-C4' energy: -146.726 flat angles P-C4'-P energy: -94.830 tors. eta vs tors. theta energy: -172.720 Dist. restrs. and SS energy: 19.776 (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: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -2014.916308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.916308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.053029 (E_RNA) where: Base-Base interactions energy: -1456.503 where: short stacking energy: -584.952 Base-Backbone interact. energy: -1.560 local terms energy: -569.989819 where: bonds (distance) C4'-P energy: -85.412 bonds (distance) P-C4' energy: -111.861 flat angles C4'-P-C4' energy: -139.744 flat angles P-C4'-P energy: -65.668 tors. eta vs tors. theta energy: -167.305 Dist. restrs. and SS energy: 13.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1948.811634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.811634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.231048 (E_RNA) where: Base-Base interactions energy: -1392.576 where: short stacking energy: -570.177 Base-Backbone interact. energy: -2.945 local terms energy: -561.710938 where: bonds (distance) C4'-P energy: -95.486 bonds (distance) P-C4' energy: -107.060 flat angles C4'-P-C4' energy: -123.422 flat angles P-C4'-P energy: -78.498 tors. eta vs tors. theta energy: -157.245 Dist. restrs. and SS energy: 8.419 (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: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1871.564294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.564294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.401801 (E_RNA) where: Base-Base interactions energy: -1312.089 where: short stacking energy: -530.492 Base-Backbone interact. energy: -2.752 local terms energy: -578.560600 where: bonds (distance) C4'-P energy: -110.954 bonds (distance) P-C4' energy: -118.874 flat angles C4'-P-C4' energy: -117.548 flat angles P-C4'-P energy: -76.794 tors. eta vs tors. theta energy: -154.391 Dist. restrs. and SS energy: 21.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1767.992871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.992871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.523111 (E_RNA) where: Base-Base interactions energy: -1247.752 where: short stacking energy: -497.241 Base-Backbone interact. energy: -3.864 local terms energy: -538.906685 where: bonds (distance) C4'-P energy: -96.107 bonds (distance) P-C4' energy: -111.777 flat angles C4'-P-C4' energy: -110.051 flat angles P-C4'-P energy: -87.137 tors. eta vs tors. theta energy: -133.834 Dist. restrs. and SS energy: 22.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1568.570872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.570872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.032551 (E_RNA) where: Base-Base interactions energy: -1095.648 where: short stacking energy: -456.088 Base-Backbone interact. energy: 0.840 local terms energy: -498.225192 where: bonds (distance) C4'-P energy: -117.841 bonds (distance) P-C4' energy: -103.775 flat angles C4'-P-C4' energy: -96.465 flat angles P-C4'-P energy: -76.490 tors. eta vs tors. theta energy: -103.654 Dist. restrs. and SS energy: 24.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1515.166748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.166748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.589255 (E_RNA) where: Base-Base interactions energy: -1059.122 where: short stacking energy: -417.925 Base-Backbone interact. energy: 1.780 local terms energy: -484.246462 where: bonds (distance) C4'-P energy: -98.168 bonds (distance) P-C4' energy: -98.585 flat angles C4'-P-C4' energy: -95.069 flat angles P-C4'-P energy: -79.173 tors. eta vs tors. theta energy: -113.252 Dist. restrs. and SS energy: 26.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1396.702249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.702249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.352935 (E_RNA) where: Base-Base interactions energy: -1005.712 where: short stacking energy: -388.408 Base-Backbone interact. energy: 4.630 local terms energy: -428.270501 where: bonds (distance) C4'-P energy: -89.799 bonds (distance) P-C4' energy: -88.866 flat angles C4'-P-C4' energy: -104.987 flat angles P-C4'-P energy: -62.619 tors. eta vs tors. theta energy: -81.999 Dist. restrs. and SS energy: 32.651 (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: 134 Temperature: 0.900000 Total energy: -2210.779688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.779688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.969787 (E_RNA) where: Base-Base interactions energy: -1567.271 where: short stacking energy: -617.981 Base-Backbone interact. energy: -1.059 local terms energy: -653.640366 where: bonds (distance) C4'-P energy: -110.516 bonds (distance) P-C4' energy: -123.593 flat angles C4'-P-C4' energy: -147.622 flat angles P-C4'-P energy: -97.290 tors. eta vs tors. theta energy: -174.619 Dist. restrs. and SS energy: 11.190 (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: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -2152.315141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.315141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.834269 (E_RNA) where: Base-Base interactions energy: -1522.090 where: short stacking energy: -612.974 Base-Backbone interact. energy: 2.452 local terms energy: -643.195760 where: bonds (distance) C4'-P energy: -125.737 bonds (distance) P-C4' energy: -112.038 flat angles C4'-P-C4' energy: -140.156 flat angles P-C4'-P energy: -89.141 tors. eta vs tors. theta energy: -176.124 Dist. restrs. and SS energy: 10.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -2075.028150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.028150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.287544 (E_RNA) where: Base-Base interactions energy: -1502.004 where: short stacking energy: -591.444 Base-Backbone interact. energy: -5.274 local terms energy: -588.009131 where: bonds (distance) C4'-P energy: -98.369 bonds (distance) P-C4' energy: -114.916 flat angles C4'-P-C4' energy: -132.412 flat angles P-C4'-P energy: -83.429 tors. eta vs tors. theta energy: -158.883 Dist. restrs. and SS energy: 20.259 (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: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -2016.307719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.307719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.835121 (E_RNA) where: Base-Base interactions energy: -1410.558 where: short stacking energy: -581.573 Base-Backbone interact. energy: -4.315 local terms energy: -616.962339 where: bonds (distance) C4'-P energy: -106.722 bonds (distance) P-C4' energy: -123.968 flat angles C4'-P-C4' energy: -131.278 flat angles P-C4'-P energy: -89.660 tors. eta vs tors. theta energy: -165.334 Dist. restrs. and SS energy: 15.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1905.928593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.928593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.024601 (E_RNA) where: Base-Base interactions energy: -1335.433 where: short stacking energy: -542.151 Base-Backbone interact. energy: -2.639 local terms energy: -597.952639 where: bonds (distance) C4'-P energy: -105.920 bonds (distance) P-C4' energy: -119.932 flat angles C4'-P-C4' energy: -132.323 flat angles P-C4'-P energy: -82.693 tors. eta vs tors. theta energy: -157.084 Dist. restrs. and SS energy: 30.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1873.044239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.044239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.963802 (E_RNA) where: Base-Base interactions energy: -1317.610 where: short stacking energy: -534.549 Base-Backbone interact. energy: -1.501 local terms energy: -565.852159 where: bonds (distance) C4'-P energy: -106.674 bonds (distance) P-C4' energy: -96.180 flat angles C4'-P-C4' energy: -119.451 flat angles P-C4'-P energy: -83.357 tors. eta vs tors. theta energy: -160.190 Dist. restrs. and SS energy: 11.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1790.558937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.558937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.961951 (E_RNA) where: Base-Base interactions energy: -1265.162 where: short stacking energy: -511.590 Base-Backbone interact. energy: 8.917 local terms energy: -550.716516 where: bonds (distance) C4'-P energy: -98.851 bonds (distance) P-C4' energy: -116.334 flat angles C4'-P-C4' energy: -119.227 flat angles P-C4'-P energy: -73.902 tors. eta vs tors. theta energy: -142.404 Dist. restrs. and SS energy: 16.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1595.242595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.242595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.740789 (E_RNA) where: Base-Base interactions energy: -1131.246 where: short stacking energy: -471.986 Base-Backbone interact. energy: -2.254 local terms energy: -484.241590 where: bonds (distance) C4'-P energy: -92.195 bonds (distance) P-C4' energy: -96.426 flat angles C4'-P-C4' energy: -106.957 flat angles P-C4'-P energy: -64.745 tors. eta vs tors. theta energy: -123.919 Dist. restrs. and SS energy: 22.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1504.461887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.461887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.608388 (E_RNA) where: Base-Base interactions energy: -1037.826 where: short stacking energy: -429.839 Base-Backbone interact. energy: -1.753 local terms energy: -483.029032 where: bonds (distance) C4'-P energy: -108.928 bonds (distance) P-C4' energy: -101.484 flat angles C4'-P-C4' energy: -105.979 flat angles P-C4'-P energy: -65.548 tors. eta vs tors. theta energy: -101.090 Dist. restrs. and SS energy: 18.147 (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: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1461.431492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.431492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.671861 (E_RNA) where: Base-Base interactions energy: -1044.272 where: short stacking energy: -424.651 Base-Backbone interact. energy: 4.336 local terms energy: -463.735273 where: bonds (distance) C4'-P energy: -101.503 bonds (distance) P-C4' energy: -98.873 flat angles C4'-P-C4' energy: -102.940 flat angles P-C4'-P energy: -47.867 tors. eta vs tors. theta energy: -112.553 Dist. restrs. and SS energy: 42.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -2198.314615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.314615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.005305 (E_RNA) where: Base-Base interactions energy: -1560.188 where: short stacking energy: -663.714 Base-Backbone interact. energy: -3.932 local terms energy: -648.885459 where: bonds (distance) C4'-P energy: -123.371 bonds (distance) P-C4' energy: -108.026 flat angles C4'-P-C4' energy: -148.439 flat angles P-C4'-P energy: -87.737 tors. eta vs tors. theta energy: -181.313 Dist. restrs. and SS energy: 14.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -2138.835653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.835653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.232193 (E_RNA) where: Base-Base interactions energy: -1502.222 where: short stacking energy: -589.320 Base-Backbone interact. energy: -1.695 local terms energy: -648.315012 where: bonds (distance) C4'-P energy: -120.812 bonds (distance) P-C4' energy: -124.868 flat angles C4'-P-C4' energy: -138.011 flat angles P-C4'-P energy: -87.827 tors. eta vs tors. theta energy: -176.797 Dist. restrs. and SS energy: 13.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -2033.035057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.035057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.394537 (E_RNA) where: Base-Base interactions energy: -1448.560 where: short stacking energy: -578.581 Base-Backbone interact. energy: -6.450 local terms energy: -596.384445 where: bonds (distance) C4'-P energy: -116.751 bonds (distance) P-C4' energy: -117.303 flat angles C4'-P-C4' energy: -137.443 flat angles P-C4'-P energy: -73.617 tors. eta vs tors. theta energy: -151.271 Dist. restrs. and SS energy: 18.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -2021.836893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.836893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.706172 (E_RNA) where: Base-Base interactions energy: -1426.078 where: short stacking energy: -570.718 Base-Backbone interact. energy: -4.135 local terms energy: -603.493633 where: bonds (distance) C4'-P energy: -108.104 bonds (distance) P-C4' energy: -111.746 flat angles C4'-P-C4' energy: -136.658 flat angles P-C4'-P energy: -81.917 tors. eta vs tors. theta energy: -165.069 Dist. restrs. and SS energy: 11.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1908.576311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.576311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.537276 (E_RNA) where: Base-Base interactions energy: -1347.168 where: short stacking energy: -549.138 Base-Backbone interact. energy: 0.270 local terms energy: -587.639381 where: bonds (distance) C4'-P energy: -115.994 bonds (distance) P-C4' energy: -125.120 flat angles C4'-P-C4' energy: -133.645 flat angles P-C4'-P energy: -66.403 tors. eta vs tors. theta energy: -146.477 Dist. restrs. and SS energy: 25.961 (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: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1856.336526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.336526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.708405 (E_RNA) where: Base-Base interactions energy: -1312.706 where: short stacking energy: -506.199 Base-Backbone interact. energy: -3.767 local terms energy: -562.235556 where: bonds (distance) C4'-P energy: -96.707 bonds (distance) P-C4' energy: -118.540 flat angles C4'-P-C4' energy: -125.567 flat angles P-C4'-P energy: -86.192 tors. eta vs tors. theta energy: -135.230 Dist. restrs. and SS energy: 22.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1859.014482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.014482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.607009 (E_RNA) where: Base-Base interactions energy: -1308.255 where: short stacking energy: -513.121 Base-Backbone interact. energy: 2.751 local terms energy: -564.102943 where: bonds (distance) C4'-P energy: -100.884 bonds (distance) P-C4' energy: -115.264 flat angles C4'-P-C4' energy: -117.669 flat angles P-C4'-P energy: -88.128 tors. eta vs tors. theta energy: -142.159 Dist. restrs. and SS energy: 10.593 (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: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1630.843888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.843888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.947735 (E_RNA) where: Base-Base interactions energy: -1156.400 where: short stacking energy: -474.679 Base-Backbone interact. energy: 1.034 local terms energy: -493.581707 where: bonds (distance) C4'-P energy: -100.153 bonds (distance) P-C4' energy: -101.623 flat angles C4'-P-C4' energy: -114.497 flat angles P-C4'-P energy: -62.261 tors. eta vs tors. theta energy: -115.047 Dist. restrs. and SS energy: 18.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1527.984711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.984711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.081433 (E_RNA) where: Base-Base interactions energy: -1074.426 where: short stacking energy: -434.997 Base-Backbone interact. energy: 5.723 local terms energy: -494.378373 where: bonds (distance) C4'-P energy: -102.072 bonds (distance) P-C4' energy: -107.852 flat angles C4'-P-C4' energy: -102.051 flat angles P-C4'-P energy: -74.512 tors. eta vs tors. theta energy: -107.892 Dist. restrs. and SS energy: 35.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1444.456727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.456727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.608807 (E_RNA) where: Base-Base interactions energy: -1024.686 where: short stacking energy: -397.634 Base-Backbone interact. energy: -2.075 local terms energy: -440.847705 where: bonds (distance) C4'-P energy: -88.547 bonds (distance) P-C4' energy: -86.649 flat angles C4'-P-C4' energy: -114.929 flat angles P-C4'-P energy: -54.947 tors. eta vs tors. theta energy: -95.777 Dist. restrs. and SS energy: 23.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -2197.860929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.860929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.502482 (E_RNA) where: Base-Base interactions energy: -1513.747 where: short stacking energy: -637.886 Base-Backbone interact. energy: -2.965 local terms energy: -692.790155 where: bonds (distance) C4'-P energy: -125.652 bonds (distance) P-C4' energy: -137.052 flat angles C4'-P-C4' energy: -140.627 flat angles P-C4'-P energy: -103.389 tors. eta vs tors. theta energy: -186.070 Dist. restrs. and SS energy: 11.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -2131.196653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.196653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.087078 (E_RNA) where: Base-Base interactions energy: -1508.075 where: short stacking energy: -608.675 Base-Backbone interact. energy: -4.376 local terms energy: -633.636913 where: bonds (distance) C4'-P energy: -104.433 bonds (distance) P-C4' energy: -110.481 flat angles C4'-P-C4' energy: -140.370 flat angles P-C4'-P energy: -104.510 tors. eta vs tors. theta energy: -173.843 Dist. restrs. and SS energy: 14.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -2062.349829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.349829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.015008 (E_RNA) where: Base-Base interactions energy: -1462.021 where: short stacking energy: -564.093 Base-Backbone interact. energy: -1.859 local terms energy: -620.135199 where: bonds (distance) C4'-P energy: -109.612 bonds (distance) P-C4' energy: -126.546 flat angles C4'-P-C4' energy: -141.422 flat angles P-C4'-P energy: -87.831 tors. eta vs tors. theta energy: -154.725 Dist. restrs. and SS energy: 21.665 (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: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1959.511601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.511601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.803287 (E_RNA) where: Base-Base interactions energy: -1391.703 where: short stacking energy: -534.903 Base-Backbone interact. energy: -3.987 local terms energy: -582.113048 where: bonds (distance) C4'-P energy: -101.110 bonds (distance) P-C4' energy: -109.941 flat angles C4'-P-C4' energy: -132.919 flat angles P-C4'-P energy: -83.236 tors. eta vs tors. theta energy: -154.907 Dist. restrs. and SS energy: 18.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1917.623077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.623077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.728050 (E_RNA) where: Base-Base interactions energy: -1357.389 where: short stacking energy: -517.491 Base-Backbone interact. energy: -1.675 local terms energy: -587.663826 where: bonds (distance) C4'-P energy: -110.602 bonds (distance) P-C4' energy: -117.521 flat angles C4'-P-C4' energy: -115.247 flat angles P-C4'-P energy: -96.387 tors. eta vs tors. theta energy: -147.905 Dist. restrs. and SS energy: 29.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1840.560048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.560048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.132456 (E_RNA) where: Base-Base interactions energy: -1273.731 where: short stacking energy: -496.221 Base-Backbone interact. energy: 1.133 local terms energy: -582.534513 where: bonds (distance) C4'-P energy: -110.875 bonds (distance) P-C4' energy: -111.098 flat angles C4'-P-C4' energy: -124.300 flat angles P-C4'-P energy: -93.602 tors. eta vs tors. theta energy: -142.659 Dist. restrs. and SS energy: 14.572 (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: 136 Temperature: 1.200000 Total energy: -1814.772558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.772558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.902959 (E_RNA) where: Base-Base interactions energy: -1277.717 where: short stacking energy: -494.307 Base-Backbone interact. energy: -1.068 local terms energy: -545.118499 where: bonds (distance) C4'-P energy: -95.357 bonds (distance) P-C4' energy: -107.238 flat angles C4'-P-C4' energy: -120.286 flat angles P-C4'-P energy: -77.650 tors. eta vs tors. theta energy: -144.587 Dist. restrs. and SS energy: 9.130 (S_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: 136 Temperature: 1.250000 Total energy: -1645.478213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.478213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.822022 (E_RNA) where: Base-Base interactions energy: -1132.357 where: short stacking energy: -466.389 Base-Backbone interact. energy: -3.125 local terms energy: -529.340325 where: bonds (distance) C4'-P energy: -107.442 bonds (distance) P-C4' energy: -111.334 flat angles C4'-P-C4' energy: -119.871 flat angles P-C4'-P energy: -59.223 tors. eta vs tors. theta energy: -131.470 Dist. restrs. and SS energy: 19.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1484.381848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.381848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.496612 (E_RNA) where: Base-Base interactions energy: -1049.128 where: short stacking energy: -425.197 Base-Backbone interact. energy: 2.289 local terms energy: -467.657927 where: bonds (distance) C4'-P energy: -94.214 bonds (distance) P-C4' energy: -111.286 flat angles C4'-P-C4' energy: -103.792 flat angles P-C4'-P energy: -58.593 tors. eta vs tors. theta energy: -99.774 Dist. restrs. and SS energy: 30.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1421.860046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.860046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.533364 (E_RNA) where: Base-Base interactions energy: -996.691 where: short stacking energy: -396.628 Base-Backbone interact. energy: 4.901 local terms energy: -461.743414 where: bonds (distance) C4'-P energy: -98.151 bonds (distance) P-C4' energy: -87.745 flat angles C4'-P-C4' energy: -115.721 flat angles P-C4'-P energy: -62.592 tors. eta vs tors. theta energy: -97.535 Dist. restrs. and SS energy: 31.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -2206.510207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.510207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.147651 (E_RNA) where: Base-Base interactions energy: -1541.020 where: short stacking energy: -633.117 Base-Backbone interact. energy: -4.778 local terms energy: -672.349370 where: bonds (distance) C4'-P energy: -122.289 bonds (distance) P-C4' energy: -134.226 flat angles C4'-P-C4' energy: -134.218 flat angles P-C4'-P energy: -98.721 tors. eta vs tors. theta energy: -182.894 Dist. restrs. and SS energy: 11.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -2131.717680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.717680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.342388 (E_RNA) where: Base-Base interactions energy: -1495.990 where: short stacking energy: -608.349 Base-Backbone interact. energy: -3.073 local terms energy: -647.278597 where: bonds (distance) C4'-P energy: -114.396 bonds (distance) P-C4' energy: -123.168 flat angles C4'-P-C4' energy: -131.497 flat angles P-C4'-P energy: -96.178 tors. eta vs tors. theta energy: -182.039 Dist. restrs. and SS energy: 14.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -2063.106050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.106050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.006257 (E_RNA) where: Base-Base interactions energy: -1466.390 where: short stacking energy: -582.779 Base-Backbone interact. energy: -1.030 local terms energy: -611.586239 where: bonds (distance) C4'-P energy: -114.266 bonds (distance) P-C4' energy: -125.885 flat angles C4'-P-C4' energy: -126.954 flat angles P-C4'-P energy: -88.163 tors. eta vs tors. theta energy: -156.319 Dist. restrs. and SS energy: 15.900 (S_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: 137 Temperature: 1.050000 Total energy: -1979.205022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.205022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.151193 (E_RNA) where: Base-Base interactions energy: -1392.053 where: short stacking energy: -566.067 Base-Backbone interact. energy: -1.806 local terms energy: -603.291629 where: bonds (distance) C4'-P energy: -125.564 bonds (distance) P-C4' energy: -107.570 flat angles C4'-P-C4' energy: -134.171 flat angles P-C4'-P energy: -84.848 tors. eta vs tors. theta energy: -151.139 Dist. restrs. and SS energy: 17.946 (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: 137 Temperature: 1.100000 Total energy: -1937.907429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.907429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.674595 (E_RNA) where: Base-Base interactions energy: -1368.406 where: short stacking energy: -553.361 Base-Backbone interact. energy: 1.013 local terms energy: -608.282029 where: bonds (distance) C4'-P energy: -108.304 bonds (distance) P-C4' energy: -117.686 flat angles C4'-P-C4' energy: -125.585 flat angles P-C4'-P energy: -89.837 tors. eta vs tors. theta energy: -166.870 Dist. restrs. and SS energy: 37.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1842.446880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.446880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.056680 (E_RNA) where: Base-Base interactions energy: -1294.556 where: short stacking energy: -533.139 Base-Backbone interact. energy: -1.225 local terms energy: -559.276021 where: bonds (distance) C4'-P energy: -93.598 bonds (distance) P-C4' energy: -107.651 flat angles C4'-P-C4' energy: -122.562 flat angles P-C4'-P energy: -93.731 tors. eta vs tors. theta energy: -141.735 Dist. restrs. and SS energy: 12.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1803.950929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.950929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.012247 (E_RNA) where: Base-Base interactions energy: -1284.432 where: short stacking energy: -524.665 Base-Backbone interact. energy: -2.423 local terms energy: -529.157572 where: bonds (distance) C4'-P energy: -82.678 bonds (distance) P-C4' energy: -104.419 flat angles C4'-P-C4' energy: -113.402 flat angles P-C4'-P energy: -86.639 tors. eta vs tors. theta energy: -142.019 Dist. restrs. and SS energy: 12.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1612.884928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.884928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.268428 (E_RNA) where: Base-Base interactions energy: -1136.454 where: short stacking energy: -443.882 Base-Backbone interact. energy: -1.727 local terms energy: -501.086911 where: bonds (distance) C4'-P energy: -95.507 bonds (distance) P-C4' energy: -107.760 flat angles C4'-P-C4' energy: -125.358 flat angles P-C4'-P energy: -55.348 tors. eta vs tors. theta energy: -117.115 Dist. restrs. and SS energy: 26.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1545.026151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.026151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.833551 (E_RNA) where: Base-Base interactions energy: -1082.136 where: short stacking energy: -423.337 Base-Backbone interact. energy: 3.052 local terms energy: -494.748851 where: bonds (distance) C4'-P energy: -107.341 bonds (distance) P-C4' energy: -103.765 flat angles C4'-P-C4' energy: -111.330 flat angles P-C4'-P energy: -69.439 tors. eta vs tors. theta energy: -102.874 Dist. restrs. and SS energy: 28.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1449.917320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.917320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.704525 (E_RNA) where: Base-Base interactions energy: -1031.846 where: short stacking energy: -373.497 Base-Backbone interact. energy: -1.608 local terms energy: -438.250898 where: bonds (distance) C4'-P energy: -106.562 bonds (distance) P-C4' energy: -102.896 flat angles C4'-P-C4' energy: -90.818 flat angles P-C4'-P energy: -43.389 tors. eta vs tors. theta energy: -94.586 Dist. restrs. and SS energy: 21.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -2199.961713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.961713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.457523 (E_RNA) where: Base-Base interactions energy: -1535.248 where: short stacking energy: -606.060 Base-Backbone interact. energy: -3.453 local terms energy: -673.755890 where: bonds (distance) C4'-P energy: -131.719 bonds (distance) P-C4' energy: -122.807 flat angles C4'-P-C4' energy: -133.925 flat angles P-C4'-P energy: -97.736 tors. eta vs tors. theta energy: -187.569 Dist. restrs. and SS energy: 12.496 (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: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -2137.708954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.708954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.734285 (E_RNA) where: Base-Base interactions energy: -1493.521 where: short stacking energy: -627.268 Base-Backbone interact. energy: -2.844 local terms energy: -655.369065 where: bonds (distance) C4'-P energy: -120.714 bonds (distance) P-C4' energy: -119.417 flat angles C4'-P-C4' energy: -140.878 flat angles P-C4'-P energy: -98.426 tors. eta vs tors. theta energy: -175.934 Dist. restrs. and SS energy: 14.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -2051.934836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.934836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.874455 (E_RNA) where: Base-Base interactions energy: -1459.478 where: short stacking energy: -587.928 Base-Backbone interact. energy: -3.619 local terms energy: -609.778215 where: bonds (distance) C4'-P energy: -100.568 bonds (distance) P-C4' energy: -110.617 flat angles C4'-P-C4' energy: -128.392 flat angles P-C4'-P energy: -101.985 tors. eta vs tors. theta energy: -168.216 Dist. restrs. and SS energy: 20.940 (S_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: 138 Temperature: 1.050000 Total energy: -1985.654169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.654169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.867331 (E_RNA) where: Base-Base interactions energy: -1399.674 where: short stacking energy: -577.105 Base-Backbone interact. energy: -1.910 local terms energy: -603.283249 where: bonds (distance) C4'-P energy: -109.186 bonds (distance) P-C4' energy: -112.452 flat angles C4'-P-C4' energy: -131.946 flat angles P-C4'-P energy: -88.985 tors. eta vs tors. theta energy: -160.714 Dist. restrs. and SS energy: 19.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1940.437876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.437876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.506570 (E_RNA) where: Base-Base interactions energy: -1348.432 where: short stacking energy: -549.862 Base-Backbone interact. energy: -4.659 local terms energy: -613.415342 where: bonds (distance) C4'-P energy: -106.308 bonds (distance) P-C4' energy: -132.153 flat angles C4'-P-C4' energy: -132.453 flat angles P-C4'-P energy: -75.604 tors. eta vs tors. theta energy: -166.897 Dist. restrs. and SS energy: 26.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1847.895841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.895841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.659285 (E_RNA) where: Base-Base interactions energy: -1291.318 where: short stacking energy: -492.493 Base-Backbone interact. energy: -1.849 local terms energy: -562.492469 where: bonds (distance) C4'-P energy: -102.514 bonds (distance) P-C4' energy: -122.089 flat angles C4'-P-C4' energy: -132.988 flat angles P-C4'-P energy: -61.765 tors. eta vs tors. theta energy: -143.137 Dist. restrs. and SS energy: 7.763 (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: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1759.618382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.618382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.585936 (E_RNA) where: Base-Base interactions energy: -1228.271 where: short stacking energy: -495.422 Base-Backbone interact. energy: -1.158 local terms energy: -549.157395 where: bonds (distance) C4'-P energy: -124.888 bonds (distance) P-C4' energy: -113.738 flat angles C4'-P-C4' energy: -112.587 flat angles P-C4'-P energy: -68.311 tors. eta vs tors. theta energy: -129.635 Dist. restrs. and SS energy: 18.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1602.090965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.090965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.289984 (E_RNA) where: Base-Base interactions energy: -1137.525 where: short stacking energy: -460.992 Base-Backbone interact. energy: 3.664 local terms energy: -500.428567 where: bonds (distance) C4'-P energy: -93.045 bonds (distance) P-C4' energy: -105.106 flat angles C4'-P-C4' energy: -97.740 flat angles P-C4'-P energy: -79.550 tors. eta vs tors. theta energy: -124.988 Dist. restrs. and SS energy: 32.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1500.150078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.150078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.887157 (E_RNA) where: Base-Base interactions energy: -1083.470 where: short stacking energy: -392.411 Base-Backbone interact. energy: 4.566 local terms energy: -442.983266 where: bonds (distance) C4'-P energy: -89.971 bonds (distance) P-C4' energy: -100.413 flat angles C4'-P-C4' energy: -105.130 flat angles P-C4'-P energy: -60.501 tors. eta vs tors. theta energy: -86.967 Dist. restrs. and SS energy: 21.737 (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: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1406.098395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.098395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.080545 (E_RNA) where: Base-Base interactions energy: -982.598 where: short stacking energy: -377.192 Base-Backbone interact. energy: -2.943 local terms energy: -449.539328 where: bonds (distance) C4'-P energy: -100.530 bonds (distance) P-C4' energy: -107.691 flat angles C4'-P-C4' energy: -118.849 flat angles P-C4'-P energy: -45.431 tors. eta vs tors. theta energy: -77.038 Dist. restrs. and SS energy: 28.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -2210.445379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.445379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.497975 (E_RNA) where: Base-Base interactions energy: -1557.678 where: short stacking energy: -648.633 Base-Backbone interact. energy: 1.205 local terms energy: -665.024845 where: bonds (distance) C4'-P energy: -115.624 bonds (distance) P-C4' energy: -125.637 flat angles C4'-P-C4' energy: -151.205 flat angles P-C4'-P energy: -88.701 tors. eta vs tors. theta energy: -183.858 Dist. restrs. and SS energy: 11.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -2149.856350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.856350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.247755 (E_RNA) where: Base-Base interactions energy: -1503.702 where: short stacking energy: -615.426 Base-Backbone interact. energy: 2.995 local terms energy: -662.541348 where: bonds (distance) C4'-P energy: -127.266 bonds (distance) P-C4' energy: -124.234 flat angles C4'-P-C4' energy: -147.898 flat angles P-C4'-P energy: -83.121 tors. eta vs tors. theta energy: -180.023 Dist. restrs. and SS energy: 13.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -2047.463977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.463977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.117082 (E_RNA) where: Base-Base interactions energy: -1454.050 where: short stacking energy: -576.219 Base-Backbone interact. energy: -2.642 local terms energy: -611.425508 where: bonds (distance) C4'-P energy: -104.292 bonds (distance) P-C4' energy: -122.155 flat angles C4'-P-C4' energy: -127.394 flat angles P-C4'-P energy: -98.330 tors. eta vs tors. theta energy: -159.255 Dist. restrs. and SS energy: 20.653 (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: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1966.769528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.769528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.832590 (E_RNA) where: Base-Base interactions energy: -1384.599 where: short stacking energy: -585.466 Base-Backbone interact. energy: 1.492 local terms energy: -602.725727 where: bonds (distance) C4'-P energy: -107.638 bonds (distance) P-C4' energy: -123.833 flat angles C4'-P-C4' energy: -124.113 flat angles P-C4'-P energy: -85.374 tors. eta vs tors. theta energy: -161.767 Dist. restrs. and SS energy: 19.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1914.517615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.517615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.985829 (E_RNA) where: Base-Base interactions energy: -1366.894 where: short stacking energy: -554.174 Base-Backbone interact. energy: -0.591 local terms energy: -569.500791 where: bonds (distance) C4'-P energy: -93.983 bonds (distance) P-C4' energy: -102.003 flat angles C4'-P-C4' energy: -120.136 flat angles P-C4'-P energy: -88.239 tors. eta vs tors. theta energy: -165.140 Dist. restrs. and SS energy: 22.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1913.238505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.238505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.395693 (E_RNA) where: Base-Base interactions energy: -1351.051 where: short stacking energy: -560.329 Base-Backbone interact. energy: -4.621 local terms energy: -570.723792 where: bonds (distance) C4'-P energy: -99.587 bonds (distance) P-C4' energy: -100.361 flat angles C4'-P-C4' energy: -126.146 flat angles P-C4'-P energy: -80.404 tors. eta vs tors. theta energy: -164.225 Dist. restrs. and SS energy: 13.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1791.259334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.259334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.770749 (E_RNA) where: Base-Base interactions energy: -1270.812 where: short stacking energy: -507.126 Base-Backbone interact. energy: 2.354 local terms energy: -541.312894 where: bonds (distance) C4'-P energy: -98.274 bonds (distance) P-C4' energy: -98.227 flat angles C4'-P-C4' energy: -120.839 flat angles P-C4'-P energy: -74.519 tors. eta vs tors. theta energy: -149.454 Dist. restrs. and SS energy: 18.511 (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: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1634.760328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.760328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.460962 (E_RNA) where: Base-Base interactions energy: -1165.538 where: short stacking energy: -452.208 Base-Backbone interact. energy: 0.219 local terms energy: -485.142045 where: bonds (distance) C4'-P energy: -101.250 bonds (distance) P-C4' energy: -97.449 flat angles C4'-P-C4' energy: -109.440 flat angles P-C4'-P energy: -64.312 tors. eta vs tors. theta energy: -112.690 Dist. restrs. and SS energy: 15.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1589.259223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.259223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.277484 (E_RNA) where: Base-Base interactions energy: -1140.942 where: short stacking energy: -446.153 Base-Backbone interact. energy: 5.585 local terms energy: -482.920544 where: bonds (distance) C4'-P energy: -91.985 bonds (distance) P-C4' energy: -91.391 flat angles C4'-P-C4' energy: -121.970 flat angles P-C4'-P energy: -63.202 tors. eta vs tors. theta energy: -114.373 Dist. restrs. and SS energy: 29.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1438.596817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.596817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.130319 (E_RNA) where: Base-Base interactions energy: -985.274 where: short stacking energy: -387.563 Base-Backbone interact. energy: -0.221 local terms energy: -479.635881 where: bonds (distance) C4'-P energy: -92.986 bonds (distance) P-C4' energy: -115.689 flat angles C4'-P-C4' energy: -115.566 flat angles P-C4'-P energy: -61.342 tors. eta vs tors. theta energy: -94.053 Dist. restrs. and SS energy: 26.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -2182.495279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.495279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.544522 (E_RNA) where: Base-Base interactions energy: -1533.406 where: short stacking energy: -637.160 Base-Backbone interact. energy: -2.384 local terms energy: -658.755229 where: bonds (distance) C4'-P energy: -120.268 bonds (distance) P-C4' energy: -108.194 flat angles C4'-P-C4' energy: -151.783 flat angles P-C4'-P energy: -93.455 tors. eta vs tors. theta energy: -185.056 Dist. restrs. and SS energy: 12.049 (S_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: -2163.507791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.507791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.887099 (E_RNA) where: Base-Base interactions energy: -1513.164 where: short stacking energy: -621.753 Base-Backbone interact. energy: 3.431 local terms energy: -667.154310 where: bonds (distance) C4'-P energy: -109.782 bonds (distance) P-C4' energy: -134.140 flat angles C4'-P-C4' energy: -134.702 flat angles P-C4'-P energy: -109.641 tors. eta vs tors. theta energy: -178.888 Dist. restrs. and SS energy: 13.379 (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: 140 Temperature: 1.000000 Total energy: -2048.761339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.761339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.784076 (E_RNA) where: Base-Base interactions energy: -1442.739 where: short stacking energy: -588.799 Base-Backbone interact. energy: -3.262 local terms energy: -625.783573 where: bonds (distance) C4'-P energy: -113.272 bonds (distance) P-C4' energy: -124.646 flat angles C4'-P-C4' energy: -139.691 flat angles P-C4'-P energy: -77.440 tors. eta vs tors. theta energy: -170.735 Dist. restrs. and SS energy: 23.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -2019.394355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.394355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.368941 (E_RNA) where: Base-Base interactions energy: -1422.349 where: short stacking energy: -580.186 Base-Backbone interact. energy: 0.201 local terms energy: -613.221670 where: bonds (distance) C4'-P energy: -112.843 bonds (distance) P-C4' energy: -118.605 flat angles C4'-P-C4' energy: -133.897 flat angles P-C4'-P energy: -78.358 tors. eta vs tors. theta energy: -169.518 Dist. restrs. and SS energy: 15.975 (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: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1940.916153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.916153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.745318 (E_RNA) where: Base-Base interactions energy: -1364.511 where: short stacking energy: -543.479 Base-Backbone interact. energy: -0.902 local terms energy: -601.332626 where: bonds (distance) C4'-P energy: -115.858 bonds (distance) P-C4' energy: -118.503 flat angles C4'-P-C4' energy: -131.011 flat angles P-C4'-P energy: -83.301 tors. eta vs tors. theta energy: -152.659 Dist. restrs. and SS energy: 25.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1806.339022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.339022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.168804 (E_RNA) where: Base-Base interactions energy: -1288.681 where: short stacking energy: -515.682 Base-Backbone interact. energy: 3.071 local terms energy: -531.559338 where: bonds (distance) C4'-P energy: -104.617 bonds (distance) P-C4' energy: -102.079 flat angles C4'-P-C4' energy: -117.986 flat angles P-C4'-P energy: -72.969 tors. eta vs tors. theta energy: -133.908 Dist. restrs. and SS energy: 10.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1817.448189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.448189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.575895 (E_RNA) where: Base-Base interactions energy: -1295.164 where: short stacking energy: -507.920 Base-Backbone interact. energy: 0.164 local terms energy: -541.576454 where: bonds (distance) C4'-P energy: -93.673 bonds (distance) P-C4' energy: -115.221 flat angles C4'-P-C4' energy: -109.668 flat angles P-C4'-P energy: -67.523 tors. eta vs tors. theta energy: -155.491 Dist. restrs. and SS energy: 19.128 (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: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1690.515267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.515267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.593071 (E_RNA) where: Base-Base interactions energy: -1222.149 where: short stacking energy: -486.721 Base-Backbone interact. energy: 0.313 local terms energy: -489.756409 where: bonds (distance) C4'-P energy: -98.222 bonds (distance) P-C4' energy: -81.562 flat angles C4'-P-C4' energy: -122.237 flat angles P-C4'-P energy: -59.196 tors. eta vs tors. theta energy: -128.539 Dist. restrs. and SS energy: 21.078 (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: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1534.383960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.383960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.978189 (E_RNA) where: Base-Base interactions energy: -1065.337 where: short stacking energy: -417.570 Base-Backbone interact. energy: 1.539 local terms energy: -492.180377 where: bonds (distance) C4'-P energy: -102.340 bonds (distance) P-C4' energy: -100.112 flat angles C4'-P-C4' energy: -112.615 flat angles P-C4'-P energy: -68.748 tors. eta vs tors. theta energy: -108.365 Dist. restrs. and SS energy: 21.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1384.279388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.279388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.615705 (E_RNA) where: Base-Base interactions energy: -987.649 where: short stacking energy: -396.467 Base-Backbone interact. energy: -1.390 local terms energy: -425.576854 where: bonds (distance) C4'-P energy: -102.262 bonds (distance) P-C4' energy: -81.579 flat angles C4'-P-C4' energy: -104.033 flat angles P-C4'-P energy: -60.771 tors. eta vs tors. theta energy: -76.933 Dist. restrs. and SS energy: 30.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -2215.802489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.802489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.098881 (E_RNA) where: Base-Base interactions energy: -1530.197 where: short stacking energy: -619.944 Base-Backbone interact. energy: -2.604 local terms energy: -693.298189 where: bonds (distance) C4'-P energy: -128.588 bonds (distance) P-C4' energy: -134.214 flat angles C4'-P-C4' energy: -153.873 flat angles P-C4'-P energy: -90.939 tors. eta vs tors. theta energy: -185.684 Dist. restrs. and SS energy: 10.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -2161.953424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.953424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.520803 (E_RNA) where: Base-Base interactions energy: -1534.648 where: short stacking energy: -618.492 Base-Backbone interact. energy: -2.176 local terms energy: -637.696094 where: bonds (distance) C4'-P energy: -120.065 bonds (distance) P-C4' energy: -116.866 flat angles C4'-P-C4' energy: -135.971 flat angles P-C4'-P energy: -79.351 tors. eta vs tors. theta energy: -185.443 Dist. restrs. and SS energy: 12.567 (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: 141 Temperature: 1.000000 Total energy: -2076.622327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.622327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.103962 (E_RNA) where: Base-Base interactions energy: -1463.549 where: short stacking energy: -568.021 Base-Backbone interact. energy: 2.657 local terms energy: -636.211391 where: bonds (distance) C4'-P energy: -110.125 bonds (distance) P-C4' energy: -134.468 flat angles C4'-P-C4' energy: -146.430 flat angles P-C4'-P energy: -92.304 tors. eta vs tors. theta energy: -152.884 Dist. restrs. and SS energy: 20.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1985.360234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.360234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.748241 (E_RNA) where: Base-Base interactions energy: -1382.616 where: short stacking energy: -561.523 Base-Backbone interact. energy: 1.123 local terms energy: -624.254851 where: bonds (distance) C4'-P energy: -131.289 bonds (distance) P-C4' energy: -112.877 flat angles C4'-P-C4' energy: -128.508 flat angles P-C4'-P energy: -85.974 tors. eta vs tors. theta energy: -165.607 Dist. restrs. and SS energy: 20.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1916.533971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.533971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.301067 (E_RNA) where: Base-Base interactions energy: -1376.906 where: short stacking energy: -555.653 Base-Backbone interact. energy: 2.464 local terms energy: -565.858137 where: bonds (distance) C4'-P energy: -90.301 bonds (distance) P-C4' energy: -126.472 flat angles C4'-P-C4' energy: -130.225 flat angles P-C4'-P energy: -67.641 tors. eta vs tors. theta energy: -151.219 Dist. restrs. and SS energy: 23.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1848.557225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.557225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.755214 (E_RNA) where: Base-Base interactions energy: -1319.823 where: short stacking energy: -512.816 Base-Backbone interact. energy: -2.924 local terms energy: -543.008069 where: bonds (distance) C4'-P energy: -102.960 bonds (distance) P-C4' energy: -105.512 flat angles C4'-P-C4' energy: -123.054 flat angles P-C4'-P energy: -82.936 tors. eta vs tors. theta energy: -128.545 Dist. restrs. and SS energy: 17.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1810.754382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.754382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.222791 (E_RNA) where: Base-Base interactions energy: -1283.677 where: short stacking energy: -497.707 Base-Backbone interact. energy: -0.691 local terms energy: -539.854678 where: bonds (distance) C4'-P energy: -97.793 bonds (distance) P-C4' energy: -95.907 flat angles C4'-P-C4' energy: -129.508 flat angles P-C4'-P energy: -75.158 tors. eta vs tors. theta energy: -141.490 Dist. restrs. and SS energy: 13.468 (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: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1650.722830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.722830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.002355 (E_RNA) where: Base-Base interactions energy: -1174.192 where: short stacking energy: -455.443 Base-Backbone interact. energy: 2.711 local terms energy: -505.521745 where: bonds (distance) C4'-P energy: -103.348 bonds (distance) P-C4' energy: -99.093 flat angles C4'-P-C4' energy: -112.448 flat angles P-C4'-P energy: -74.066 tors. eta vs tors. theta energy: -116.566 Dist. restrs. and SS energy: 26.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1518.927311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.927311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.434193 (E_RNA) where: Base-Base interactions energy: -1057.779 where: short stacking energy: -429.642 Base-Backbone interact. energy: 3.158 local terms energy: -491.812857 where: bonds (distance) C4'-P energy: -108.327 bonds (distance) P-C4' energy: -97.524 flat angles C4'-P-C4' energy: -99.546 flat angles P-C4'-P energy: -76.662 tors. eta vs tors. theta energy: -109.754 Dist. restrs. and SS energy: 27.507 (S_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: 141 Temperature: 1.350000 Total energy: -1353.533360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.533360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.017765 (E_RNA) where: Base-Base interactions energy: -959.557 where: short stacking energy: -386.576 Base-Backbone interact. energy: 0.390 local terms energy: -422.850557 where: bonds (distance) C4'-P energy: -91.302 bonds (distance) P-C4' energy: -101.363 flat angles C4'-P-C4' energy: -101.923 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -92.937 Dist. restrs. and SS energy: 28.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -2217.715325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.715325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.772776 (E_RNA) where: Base-Base interactions energy: -1541.066 where: short stacking energy: -623.319 Base-Backbone interact. energy: -0.908 local terms energy: -686.798064 where: bonds (distance) C4'-P energy: -130.079 bonds (distance) P-C4' energy: -126.781 flat angles C4'-P-C4' energy: -147.750 flat angles P-C4'-P energy: -95.352 tors. eta vs tors. theta energy: -186.836 Dist. restrs. and SS energy: 11.057 (S_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: -2184.339933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.339933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.614435 (E_RNA) where: Base-Base interactions energy: -1520.564 where: short stacking energy: -614.637 Base-Backbone interact. energy: -2.007 local terms energy: -674.043291 where: bonds (distance) C4'-P energy: -116.256 bonds (distance) P-C4' energy: -139.069 flat angles C4'-P-C4' energy: -141.851 flat angles P-C4'-P energy: -92.466 tors. eta vs tors. theta energy: -184.401 Dist. restrs. and SS energy: 12.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -2100.193895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.193895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.982161 (E_RNA) where: Base-Base interactions energy: -1485.046 where: short stacking energy: -591.341 Base-Backbone interact. energy: -6.071 local terms energy: -626.865944 where: bonds (distance) C4'-P energy: -113.766 bonds (distance) P-C4' energy: -131.433 flat angles C4'-P-C4' energy: -133.825 flat angles P-C4'-P energy: -82.429 tors. eta vs tors. theta energy: -165.413 Dist. restrs. and SS energy: 17.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1972.977390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.977390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.329089 (E_RNA) where: Base-Base interactions energy: -1385.382 where: short stacking energy: -561.578 Base-Backbone interact. energy: -1.015 local terms energy: -603.932309 where: bonds (distance) C4'-P energy: -100.000 bonds (distance) P-C4' energy: -118.133 flat angles C4'-P-C4' energy: -134.498 flat angles P-C4'-P energy: -91.195 tors. eta vs tors. theta energy: -160.108 Dist. restrs. and SS energy: 17.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1947.104778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.104778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.380981 (E_RNA) where: Base-Base interactions energy: -1377.321 where: short stacking energy: -559.848 Base-Backbone interact. energy: 3.459 local terms energy: -599.518251 where: bonds (distance) C4'-P energy: -121.975 bonds (distance) P-C4' energy: -108.317 flat angles C4'-P-C4' energy: -139.062 flat angles P-C4'-P energy: -71.558 tors. eta vs tors. theta energy: -158.606 Dist. restrs. and SS energy: 26.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1834.220303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.220303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.388355 (E_RNA) where: Base-Base interactions energy: -1331.259 where: short stacking energy: -539.963 Base-Backbone interact. energy: -4.135 local terms energy: -519.994221 where: bonds (distance) C4'-P energy: -92.747 bonds (distance) P-C4' energy: -110.778 flat angles C4'-P-C4' energy: -110.157 flat angles P-C4'-P energy: -63.002 tors. eta vs tors. theta energy: -143.311 Dist. restrs. and SS energy: 21.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1785.128601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.128601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.745250 (E_RNA) where: Base-Base interactions energy: -1277.047 where: short stacking energy: -517.392 Base-Backbone interact. energy: -5.008 local terms energy: -516.690190 where: bonds (distance) C4'-P energy: -85.266 bonds (distance) P-C4' energy: -102.719 flat angles C4'-P-C4' energy: -118.870 flat angles P-C4'-P energy: -83.185 tors. eta vs tors. theta energy: -126.651 Dist. restrs. and SS energy: 13.617 (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: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1608.127626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.127626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.846632 (E_RNA) where: Base-Base interactions energy: -1107.058 where: short stacking energy: -454.199 Base-Backbone interact. energy: 3.223 local terms energy: -524.011418 where: bonds (distance) C4'-P energy: -109.524 bonds (distance) P-C4' energy: -109.859 flat angles C4'-P-C4' energy: -111.632 flat angles P-C4'-P energy: -77.703 tors. eta vs tors. theta energy: -115.293 Dist. restrs. and SS energy: 19.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1523.108040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.108040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.902797 (E_RNA) where: Base-Base interactions energy: -1099.909 where: short stacking energy: -436.831 Base-Backbone interact. energy: -2.146 local terms energy: -452.848148 where: bonds (distance) C4'-P energy: -103.347 bonds (distance) P-C4' energy: -103.125 flat angles C4'-P-C4' energy: -80.796 flat angles P-C4'-P energy: -62.516 tors. eta vs tors. theta energy: -103.064 Dist. restrs. and SS energy: 31.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1351.363685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.363685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.713121 (E_RNA) where: Base-Base interactions energy: -972.738 where: short stacking energy: -379.434 Base-Backbone interact. energy: -5.943 local terms energy: -409.031706 where: bonds (distance) C4'-P energy: -85.429 bonds (distance) P-C4' energy: -106.189 flat angles C4'-P-C4' energy: -91.614 flat angles P-C4'-P energy: -56.270 tors. eta vs tors. theta energy: -69.530 Dist. restrs. and SS energy: 36.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -2209.570416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.570416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.835195 (E_RNA) where: Base-Base interactions energy: -1546.042 where: short stacking energy: -634.735 Base-Backbone interact. energy: -1.244 local terms energy: -672.548573 where: bonds (distance) C4'-P energy: -114.386 bonds (distance) P-C4' energy: -128.285 flat angles C4'-P-C4' energy: -149.091 flat angles P-C4'-P energy: -98.543 tors. eta vs tors. theta energy: -182.243 Dist. restrs. and SS energy: 10.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -2173.914763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.914763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.877337 (E_RNA) where: Base-Base interactions energy: -1503.740 where: short stacking energy: -628.990 Base-Backbone interact. energy: -1.688 local terms energy: -680.448956 where: bonds (distance) C4'-P energy: -117.555 bonds (distance) P-C4' energy: -126.806 flat angles C4'-P-C4' energy: -149.780 flat angles P-C4'-P energy: -103.141 tors. eta vs tors. theta energy: -183.167 Dist. restrs. and SS energy: 11.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -2081.767338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.767338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.176196 (E_RNA) where: Base-Base interactions energy: -1484.385 where: short stacking energy: -592.897 Base-Backbone interact. energy: -4.990 local terms energy: -616.801110 where: bonds (distance) C4'-P energy: -121.457 bonds (distance) P-C4' energy: -120.527 flat angles C4'-P-C4' energy: -138.728 flat angles P-C4'-P energy: -75.123 tors. eta vs tors. theta energy: -160.966 Dist. restrs. and SS energy: 24.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1977.768170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.768170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.352281 (E_RNA) where: Base-Base interactions energy: -1412.569 where: short stacking energy: -548.421 Base-Backbone interact. energy: -3.170 local terms energy: -593.613806 where: bonds (distance) C4'-P energy: -113.847 bonds (distance) P-C4' energy: -121.546 flat angles C4'-P-C4' energy: -130.111 flat angles P-C4'-P energy: -73.383 tors. eta vs tors. theta energy: -154.727 Dist. restrs. and SS energy: 31.584 (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: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1885.039345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.039345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.442181 (E_RNA) where: Base-Base interactions energy: -1348.733 where: short stacking energy: -542.131 Base-Backbone interact. energy: 3.375 local terms energy: -559.084258 where: bonds (distance) C4'-P energy: -99.491 bonds (distance) P-C4' energy: -108.156 flat angles C4'-P-C4' energy: -132.349 flat angles P-C4'-P energy: -64.684 tors. eta vs tors. theta energy: -154.404 Dist. restrs. and SS energy: 19.403 (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: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1893.358933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.358933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.903715 (E_RNA) where: Base-Base interactions energy: -1341.577 where: short stacking energy: -507.583 Base-Backbone interact. energy: -1.214 local terms energy: -567.112814 where: bonds (distance) C4'-P energy: -97.759 bonds (distance) P-C4' energy: -109.497 flat angles C4'-P-C4' energy: -126.936 flat angles P-C4'-P energy: -89.129 tors. eta vs tors. theta energy: -143.791 Dist. restrs. and SS energy: 16.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1781.594844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.594844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.190920 (E_RNA) where: Base-Base interactions energy: -1245.491 where: short stacking energy: -485.296 Base-Backbone interact. energy: -3.381 local terms energy: -548.318931 where: bonds (distance) C4'-P energy: -119.369 bonds (distance) P-C4' energy: -116.630 flat angles C4'-P-C4' energy: -111.865 flat angles P-C4'-P energy: -69.214 tors. eta vs tors. theta energy: -131.242 Dist. restrs. and SS energy: 15.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1615.467835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.467835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.300911 (E_RNA) where: Base-Base interactions energy: -1122.110 where: short stacking energy: -451.142 Base-Backbone interact. energy: 1.225 local terms energy: -525.416124 where: bonds (distance) C4'-P energy: -104.427 bonds (distance) P-C4' energy: -117.203 flat angles C4'-P-C4' energy: -104.837 flat angles P-C4'-P energy: -74.530 tors. eta vs tors. theta energy: -124.418 Dist. restrs. and SS energy: 30.833 (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: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1500.595548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.595548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.040495 (E_RNA) where: Base-Base interactions energy: -1073.765 where: short stacking energy: -425.645 Base-Backbone interact. energy: -1.594 local terms energy: -465.681230 where: bonds (distance) C4'-P energy: -94.381 bonds (distance) P-C4' energy: -101.402 flat angles C4'-P-C4' energy: -109.641 flat angles P-C4'-P energy: -56.751 tors. eta vs tors. theta energy: -103.506 Dist. restrs. and SS energy: 40.445 (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: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1374.895946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.895946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.318718 (E_RNA) where: Base-Base interactions energy: -970.083 where: short stacking energy: -373.024 Base-Backbone interact. energy: 3.495 local terms energy: -438.730779 where: bonds (distance) C4'-P energy: -83.684 bonds (distance) P-C4' energy: -94.922 flat angles C4'-P-C4' energy: -86.861 flat angles P-C4'-P energy: -81.728 tors. eta vs tors. theta energy: -91.537 Dist. restrs. and SS energy: 30.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -2221.837944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.837944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.415048 (E_RNA) where: Base-Base interactions energy: -1551.852 where: short stacking energy: -645.460 Base-Backbone interact. energy: -3.124 local terms energy: -678.439019 where: bonds (distance) C4'-P energy: -121.411 bonds (distance) P-C4' energy: -125.807 flat angles C4'-P-C4' energy: -142.583 flat angles P-C4'-P energy: -94.137 tors. eta vs tors. theta energy: -194.502 Dist. restrs. and SS energy: 11.577 (S_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: -2170.814605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.814605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.279950 (E_RNA) where: Base-Base interactions energy: -1524.383 where: short stacking energy: -609.085 Base-Backbone interact. energy: -3.328 local terms energy: -657.569137 where: bonds (distance) C4'-P energy: -111.025 bonds (distance) P-C4' energy: -122.742 flat angles C4'-P-C4' energy: -139.937 flat angles P-C4'-P energy: -99.500 tors. eta vs tors. theta energy: -184.365 Dist. restrs. and SS energy: 14.465 (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: 144 Temperature: 1.000000 Total energy: -2088.000287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.000287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.457137 (E_RNA) where: Base-Base interactions energy: -1453.803 where: short stacking energy: -566.102 Base-Backbone interact. energy: -3.138 local terms energy: -653.516850 where: bonds (distance) C4'-P energy: -131.466 bonds (distance) P-C4' energy: -112.591 flat angles C4'-P-C4' energy: -141.591 flat angles P-C4'-P energy: -97.996 tors. eta vs tors. theta energy: -169.873 Dist. restrs. and SS energy: 22.457 (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: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -2007.025508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.025508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.517029 (E_RNA) where: Base-Base interactions energy: -1410.716 where: short stacking energy: -565.736 Base-Backbone interact. energy: 1.121 local terms energy: -624.922483 where: bonds (distance) C4'-P energy: -114.590 bonds (distance) P-C4' energy: -113.524 flat angles C4'-P-C4' energy: -143.332 flat angles P-C4'-P energy: -88.814 tors. eta vs tors. theta energy: -164.663 Dist. restrs. and SS energy: 27.492 (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: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1900.796414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.796414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.627654 (E_RNA) where: Base-Base interactions energy: -1328.908 where: short stacking energy: -527.214 Base-Backbone interact. energy: -2.888 local terms energy: -582.831990 where: bonds (distance) C4'-P energy: -107.396 bonds (distance) P-C4' energy: -127.900 flat angles C4'-P-C4' energy: -128.352 flat angles P-C4'-P energy: -77.054 tors. eta vs tors. theta energy: -142.130 Dist. restrs. and SS energy: 13.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1841.474401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.474401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.754354 (E_RNA) where: Base-Base interactions energy: -1315.801 where: short stacking energy: -527.640 Base-Backbone interact. energy: -3.285 local terms energy: -547.668387 where: bonds (distance) C4'-P energy: -104.899 bonds (distance) P-C4' energy: -122.158 flat angles C4'-P-C4' energy: -122.593 flat angles P-C4'-P energy: -56.071 tors. eta vs tors. theta energy: -141.946 Dist. restrs. and SS energy: 25.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1747.158937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.158937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.911675 (E_RNA) where: Base-Base interactions energy: -1191.187 where: short stacking energy: -492.552 Base-Backbone interact. energy: -2.044 local terms energy: -569.680613 where: bonds (distance) C4'-P energy: -116.937 bonds (distance) P-C4' energy: -113.764 flat angles C4'-P-C4' energy: -114.901 flat angles P-C4'-P energy: -86.773 tors. eta vs tors. theta energy: -137.306 Dist. restrs. and SS energy: 15.753 (S_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: 144 Temperature: 1.250000 Total energy: -1637.227683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.227683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.558019 (E_RNA) where: Base-Base interactions energy: -1134.011 where: short stacking energy: -478.860 Base-Backbone interact. energy: 0.914 local terms energy: -526.461031 where: bonds (distance) C4'-P energy: -99.426 bonds (distance) P-C4' energy: -113.023 flat angles C4'-P-C4' energy: -124.666 flat angles P-C4'-P energy: -65.767 tors. eta vs tors. theta energy: -123.580 Dist. restrs. and SS energy: 22.330 (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: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1499.387091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.387091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.664117 (E_RNA) where: Base-Base interactions energy: -1039.463 where: short stacking energy: -404.154 Base-Backbone interact. energy: 2.773 local terms energy: -496.973480 where: bonds (distance) C4'-P energy: -118.638 bonds (distance) P-C4' energy: -115.698 flat angles C4'-P-C4' energy: -80.355 flat angles P-C4'-P energy: -74.144 tors. eta vs tors. theta energy: -108.138 Dist. restrs. and SS energy: 34.277 (S_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: 144 Temperature: 1.350000 Total energy: -1430.058969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.058969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.525250 (E_RNA) where: Base-Base interactions energy: -1024.379 where: short stacking energy: -412.121 Base-Backbone interact. energy: -3.607 local terms energy: -433.538700 where: bonds (distance) C4'-P energy: -80.696 bonds (distance) P-C4' energy: -103.894 flat angles C4'-P-C4' energy: -87.856 flat angles P-C4'-P energy: -63.700 tors. eta vs tors. theta energy: -97.393 Dist. restrs. and SS energy: 31.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -2209.495093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.495093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.923314 (E_RNA) where: Base-Base interactions energy: -1556.482 where: short stacking energy: -663.961 Base-Backbone interact. energy: -2.478 local terms energy: -663.963336 where: bonds (distance) C4'-P energy: -108.840 bonds (distance) P-C4' energy: -129.484 flat angles C4'-P-C4' energy: -144.594 flat angles P-C4'-P energy: -89.704 tors. eta vs tors. theta energy: -191.342 Dist. restrs. and SS energy: 13.428 (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: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -2168.676135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.676135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.536049 (E_RNA) where: Base-Base interactions energy: -1539.018 where: short stacking energy: -608.004 Base-Backbone interact. energy: -2.263 local terms energy: -639.254466 where: bonds (distance) C4'-P energy: -118.074 bonds (distance) P-C4' energy: -125.276 flat angles C4'-P-C4' energy: -132.114 flat angles P-C4'-P energy: -88.229 tors. eta vs tors. theta energy: -175.562 Dist. restrs. and SS energy: 11.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -2118.339990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.339990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.180671 (E_RNA) where: Base-Base interactions energy: -1500.600 where: short stacking energy: -620.990 Base-Backbone interact. energy: -4.048 local terms energy: -634.532850 where: bonds (distance) C4'-P energy: -110.949 bonds (distance) P-C4' energy: -118.596 flat angles C4'-P-C4' energy: -139.847 flat angles P-C4'-P energy: -98.429 tors. eta vs tors. theta energy: -166.712 Dist. restrs. and SS energy: 20.841 (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: 145 Temperature: 1.050000 Total energy: -2015.708103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.708103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.946315 (E_RNA) where: Base-Base interactions energy: -1440.358 where: short stacking energy: -600.539 Base-Backbone interact. energy: -1.016 local terms energy: -605.572516 where: bonds (distance) C4'-P energy: -107.196 bonds (distance) P-C4' energy: -120.059 flat angles C4'-P-C4' energy: -131.924 flat angles P-C4'-P energy: -77.313 tors. eta vs tors. theta energy: -169.080 Dist. restrs. and SS energy: 31.238 (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: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1851.020103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.020103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.381842 (E_RNA) where: Base-Base interactions energy: -1297.315 where: short stacking energy: -507.306 Base-Backbone interact. energy: -3.199 local terms energy: -566.867419 where: bonds (distance) C4'-P energy: -105.223 bonds (distance) P-C4' energy: -119.039 flat angles C4'-P-C4' energy: -130.178 flat angles P-C4'-P energy: -75.935 tors. eta vs tors. theta energy: -136.491 Dist. restrs. and SS energy: 16.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1864.137381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.137381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.772323 (E_RNA) where: Base-Base interactions energy: -1335.174 where: short stacking energy: -559.763 Base-Backbone interact. energy: -2.170 local terms energy: -552.427739 where: bonds (distance) C4'-P energy: -94.210 bonds (distance) P-C4' energy: -110.966 flat angles C4'-P-C4' energy: -124.888 flat angles P-C4'-P energy: -71.522 tors. eta vs tors. theta energy: -150.842 Dist. restrs. and SS energy: 25.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1737.492214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.492214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.497930 (E_RNA) where: Base-Base interactions energy: -1248.377 where: short stacking energy: -481.830 Base-Backbone interact. energy: -2.255 local terms energy: -497.865938 where: bonds (distance) C4'-P energy: -97.912 bonds (distance) P-C4' energy: -82.881 flat angles C4'-P-C4' energy: -110.119 flat angles P-C4'-P energy: -79.183 tors. eta vs tors. theta energy: -127.771 Dist. restrs. and SS energy: 11.006 (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: 145 Temperature: 1.250000 Total energy: -1594.664693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.664693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.060669 (E_RNA) where: Base-Base interactions energy: -1111.299 where: short stacking energy: -438.846 Base-Backbone interact. energy: 3.277 local terms energy: -516.038512 where: bonds (distance) C4'-P energy: -101.765 bonds (distance) P-C4' energy: -118.842 flat angles C4'-P-C4' energy: -120.827 flat angles P-C4'-P energy: -64.778 tors. eta vs tors. theta energy: -109.826 Dist. restrs. and SS energy: 29.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1450.102940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.102940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.126914 (E_RNA) where: Base-Base interactions energy: -1015.430 where: short stacking energy: -415.939 Base-Backbone interact. energy: 4.501 local terms energy: -469.198496 where: bonds (distance) C4'-P energy: -107.616 bonds (distance) P-C4' energy: -101.873 flat angles C4'-P-C4' energy: -104.072 flat angles P-C4'-P energy: -55.603 tors. eta vs tors. theta energy: -100.034 Dist. restrs. and SS energy: 30.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1485.255843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.255843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.596865 (E_RNA) where: Base-Base interactions energy: -1057.942 where: short stacking energy: -424.330 Base-Backbone interact. energy: 3.984 local terms energy: -470.639371 where: bonds (distance) C4'-P energy: -92.725 bonds (distance) P-C4' energy: -100.579 flat angles C4'-P-C4' energy: -108.494 flat angles P-C4'-P energy: -50.451 tors. eta vs tors. theta energy: -118.391 Dist. restrs. and SS energy: 39.341 (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: 146 Temperature: 0.900000 Total energy: -2205.711898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.711898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.020936 (E_RNA) where: Base-Base interactions energy: -1542.822 where: short stacking energy: -670.651 Base-Backbone interact. energy: -0.133 local terms energy: -674.065562 where: bonds (distance) C4'-P energy: -137.723 bonds (distance) P-C4' energy: -115.656 flat angles C4'-P-C4' energy: -139.810 flat angles P-C4'-P energy: -92.617 tors. eta vs tors. theta energy: -188.259 Dist. restrs. and SS energy: 11.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -2180.231812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.231812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.446507 (E_RNA) where: Base-Base interactions energy: -1549.070 where: short stacking energy: -635.719 Base-Backbone interact. energy: 0.722 local terms energy: -644.098219 where: bonds (distance) C4'-P energy: -114.506 bonds (distance) P-C4' energy: -124.020 flat angles C4'-P-C4' energy: -145.352 flat angles P-C4'-P energy: -85.267 tors. eta vs tors. theta energy: -174.953 Dist. restrs. and SS energy: 12.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -2093.986998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.986998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.792514 (E_RNA) where: Base-Base interactions energy: -1475.552 where: short stacking energy: -608.941 Base-Backbone interact. energy: -3.118 local terms energy: -636.122511 where: bonds (distance) C4'-P energy: -113.126 bonds (distance) P-C4' energy: -108.625 flat angles C4'-P-C4' energy: -144.115 flat angles P-C4'-P energy: -98.238 tors. eta vs tors. theta energy: -172.018 Dist. restrs. and SS energy: 20.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1994.897623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.897623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.383031 (E_RNA) where: Base-Base interactions energy: -1406.916 where: short stacking energy: -563.775 Base-Backbone interact. energy: -2.357 local terms energy: -611.110366 where: bonds (distance) C4'-P energy: -118.468 bonds (distance) P-C4' energy: -123.945 flat angles C4'-P-C4' energy: -135.309 flat angles P-C4'-P energy: -62.297 tors. eta vs tors. theta energy: -171.091 Dist. restrs. and SS energy: 25.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1896.152493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.152493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.913328 (E_RNA) where: Base-Base interactions energy: -1333.116 where: short stacking energy: -574.597 Base-Backbone interact. energy: 0.910 local terms energy: -587.706751 where: bonds (distance) C4'-P energy: -109.224 bonds (distance) P-C4' energy: -125.606 flat angles C4'-P-C4' energy: -124.709 flat angles P-C4'-P energy: -70.548 tors. eta vs tors. theta energy: -157.620 Dist. restrs. and SS energy: 23.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1784.917692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.917692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.301396 (E_RNA) where: Base-Base interactions energy: -1256.232 where: short stacking energy: -511.180 Base-Backbone interact. energy: 2.808 local terms energy: -547.877703 where: bonds (distance) C4'-P energy: -108.207 bonds (distance) P-C4' energy: -116.883 flat angles C4'-P-C4' energy: -119.198 flat angles P-C4'-P energy: -77.939 tors. eta vs tors. theta energy: -125.651 Dist. restrs. and SS energy: 16.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1770.286484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.286484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.114118 (E_RNA) where: Base-Base interactions energy: -1257.746 where: short stacking energy: -485.176 Base-Backbone interact. energy: -3.028 local terms energy: -518.340055 where: bonds (distance) C4'-P energy: -98.216 bonds (distance) P-C4' energy: -99.648 flat angles C4'-P-C4' energy: -106.574 flat angles P-C4'-P energy: -75.378 tors. eta vs tors. theta energy: -138.524 Dist. restrs. and SS energy: 8.828 (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: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1638.088630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.088630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.860808 (E_RNA) where: Base-Base interactions energy: -1164.798 where: short stacking energy: -464.986 Base-Backbone interact. energy: -0.323 local terms energy: -491.739229 where: bonds (distance) C4'-P energy: -85.180 bonds (distance) P-C4' energy: -111.232 flat angles C4'-P-C4' energy: -115.079 flat angles P-C4'-P energy: -57.349 tors. eta vs tors. theta energy: -122.900 Dist. restrs. and SS energy: 18.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1480.619034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.619034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.147920 (E_RNA) where: Base-Base interactions energy: -1048.744 where: short stacking energy: -407.195 Base-Backbone interact. energy: -2.843 local terms energy: -443.561036 where: bonds (distance) C4'-P energy: -74.942 bonds (distance) P-C4' energy: -90.428 flat angles C4'-P-C4' energy: -117.326 flat angles P-C4'-P energy: -56.386 tors. eta vs tors. theta energy: -104.479 Dist. restrs. and SS energy: 14.529 (S_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: 146 Temperature: 1.350000 Total energy: -1432.879852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.879852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.428315 (E_RNA) where: Base-Base interactions energy: -1021.583 where: short stacking energy: -414.351 Base-Backbone interact. energy: 2.187 local terms energy: -436.031568 where: bonds (distance) C4'-P energy: -90.650 bonds (distance) P-C4' energy: -92.609 flat angles C4'-P-C4' energy: -101.646 flat angles P-C4'-P energy: -46.906 tors. eta vs tors. theta energy: -104.220 Dist. restrs. and SS energy: 22.548 (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: 147 Temperature: 0.900000 Total energy: -2232.838766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.838766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.845943 (E_RNA) where: Base-Base interactions energy: -1552.270 where: short stacking energy: -636.114 Base-Backbone interact. energy: -4.748 local terms energy: -689.827840 where: bonds (distance) C4'-P energy: -127.873 bonds (distance) P-C4' energy: -137.617 flat angles C4'-P-C4' energy: -147.598 flat angles P-C4'-P energy: -91.313 tors. eta vs tors. theta energy: -185.426 Dist. restrs. and SS energy: 14.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -2158.168702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.168702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.400795 (E_RNA) where: Base-Base interactions energy: -1501.414 where: short stacking energy: -609.230 Base-Backbone interact. energy: -1.725 local terms energy: -667.261616 where: bonds (distance) C4'-P energy: -116.974 bonds (distance) P-C4' energy: -135.885 flat angles C4'-P-C4' energy: -132.297 flat angles P-C4'-P energy: -101.009 tors. eta vs tors. theta energy: -181.097 Dist. restrs. and SS energy: 12.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -2097.420585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.420585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.529216 (E_RNA) where: Base-Base interactions energy: -1468.327 where: short stacking energy: -579.088 Base-Backbone interact. energy: -0.060 local terms energy: -651.141975 where: bonds (distance) C4'-P energy: -114.994 bonds (distance) P-C4' energy: -130.077 flat angles C4'-P-C4' energy: -136.395 flat angles P-C4'-P energy: -99.560 tors. eta vs tors. theta energy: -170.116 Dist. restrs. and SS energy: 22.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -2016.326985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.326985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.519462 (E_RNA) where: Base-Base interactions energy: -1402.120 where: short stacking energy: -567.544 Base-Backbone interact. energy: -1.399 local terms energy: -643.000882 where: bonds (distance) C4'-P energy: -120.813 bonds (distance) P-C4' energy: -113.893 flat angles C4'-P-C4' energy: -142.309 flat angles P-C4'-P energy: -92.855 tors. eta vs tors. theta energy: -173.131 Dist. restrs. and SS energy: 30.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1897.308025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.308025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.960011 (E_RNA) where: Base-Base interactions energy: -1331.677 where: short stacking energy: -528.253 Base-Backbone interact. energy: -2.250 local terms energy: -580.032473 where: bonds (distance) C4'-P energy: -107.824 bonds (distance) P-C4' energy: -116.692 flat angles C4'-P-C4' energy: -118.423 flat angles P-C4'-P energy: -85.745 tors. eta vs tors. theta energy: -151.349 Dist. restrs. and SS energy: 16.652 (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: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1823.001132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.001132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.971768 (E_RNA) where: Base-Base interactions energy: -1269.387 where: short stacking energy: -480.524 Base-Backbone interact. energy: -2.247 local terms energy: -563.338310 where: bonds (distance) C4'-P energy: -113.807 bonds (distance) P-C4' energy: -105.447 flat angles C4'-P-C4' energy: -127.495 flat angles P-C4'-P energy: -80.503 tors. eta vs tors. theta energy: -136.087 Dist. restrs. and SS energy: 11.971 (S_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: 147 Temperature: 1.200000 Total energy: -1738.490352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.490352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.229502 (E_RNA) where: Base-Base interactions energy: -1204.584 where: short stacking energy: -463.211 Base-Backbone interact. energy: -3.491 local terms energy: -548.154720 where: bonds (distance) C4'-P energy: -106.498 bonds (distance) P-C4' energy: -121.203 flat angles C4'-P-C4' energy: -103.704 flat angles P-C4'-P energy: -84.225 tors. eta vs tors. theta energy: -132.525 Dist. restrs. and SS energy: 17.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1661.412679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.412679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.646901 (E_RNA) where: Base-Base interactions energy: -1152.124 where: short stacking energy: -483.061 Base-Backbone interact. energy: 1.656 local terms energy: -527.178959 where: bonds (distance) C4'-P energy: -89.679 bonds (distance) P-C4' energy: -119.964 flat angles C4'-P-C4' energy: -117.826 flat angles P-C4'-P energy: -68.952 tors. eta vs tors. theta energy: -130.758 Dist. restrs. and SS energy: 16.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1435.487890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.487890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.783881 (E_RNA) where: Base-Base interactions energy: -982.957 where: short stacking energy: -406.970 Base-Backbone interact. energy: 4.379 local terms energy: -487.205218 where: bonds (distance) C4'-P energy: -110.449 bonds (distance) P-C4' energy: -105.175 flat angles C4'-P-C4' energy: -105.457 flat angles P-C4'-P energy: -56.438 tors. eta vs tors. theta energy: -109.687 Dist. restrs. and SS energy: 30.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1442.825769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.825769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.206583 (E_RNA) where: Base-Base interactions energy: -976.243 where: short stacking energy: -405.518 Base-Backbone interact. energy: -2.691 local terms energy: -485.272776 where: bonds (distance) C4'-P energy: -96.791 bonds (distance) P-C4' energy: -95.314 flat angles C4'-P-C4' energy: -112.032 flat angles P-C4'-P energy: -66.158 tors. eta vs tors. theta energy: -114.978 Dist. restrs. and SS energy: 21.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -2206.686546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.686546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.452781 (E_RNA) where: Base-Base interactions energy: -1540.054 where: short stacking energy: -630.182 Base-Backbone interact. energy: -1.610 local terms energy: -677.788441 where: bonds (distance) C4'-P energy: -117.367 bonds (distance) P-C4' energy: -131.549 flat angles C4'-P-C4' energy: -146.717 flat angles P-C4'-P energy: -94.109 tors. eta vs tors. theta energy: -188.047 Dist. restrs. and SS energy: 12.766 (S_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: -2152.403298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.403298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.218476 (E_RNA) where: Base-Base interactions energy: -1523.202 where: short stacking energy: -613.890 Base-Backbone interact. energy: -0.162 local terms energy: -643.853928 where: bonds (distance) C4'-P energy: -113.445 bonds (distance) P-C4' energy: -123.808 flat angles C4'-P-C4' energy: -133.983 flat angles P-C4'-P energy: -97.683 tors. eta vs tors. theta energy: -174.935 Dist. restrs. and SS energy: 14.815 (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: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -2063.857494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.857494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.083541 (E_RNA) where: Base-Base interactions energy: -1471.950 where: short stacking energy: -576.664 Base-Backbone interact. energy: -0.305 local terms energy: -612.828423 where: bonds (distance) C4'-P energy: -112.430 bonds (distance) P-C4' energy: -114.860 flat angles C4'-P-C4' energy: -139.210 flat angles P-C4'-P energy: -90.613 tors. eta vs tors. theta energy: -155.716 Dist. restrs. and SS energy: 21.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -2041.115467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.115467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.435451 (E_RNA) where: Base-Base interactions energy: -1458.913 where: short stacking energy: -609.596 Base-Backbone interact. energy: -1.769 local terms energy: -612.754008 where: bonds (distance) C4'-P energy: -111.410 bonds (distance) P-C4' energy: -109.889 flat angles C4'-P-C4' energy: -122.890 flat angles P-C4'-P energy: -94.488 tors. eta vs tors. theta energy: -174.077 Dist. restrs. and SS energy: 32.320 (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: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1921.150872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.150872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.577795 (E_RNA) where: Base-Base interactions energy: -1334.848 where: short stacking energy: -512.345 Base-Backbone interact. energy: -5.147 local terms energy: -597.582976 where: bonds (distance) C4'-P energy: -114.739 bonds (distance) P-C4' energy: -115.524 flat angles C4'-P-C4' energy: -125.786 flat angles P-C4'-P energy: -91.051 tors. eta vs tors. theta energy: -150.483 Dist. restrs. and SS energy: 16.427 (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: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1821.245782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.245782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.307391 (E_RNA) where: Base-Base interactions energy: -1262.054 where: short stacking energy: -514.169 Base-Backbone interact. energy: -1.276 local terms energy: -568.977752 where: bonds (distance) C4'-P energy: -110.820 bonds (distance) P-C4' energy: -117.165 flat angles C4'-P-C4' energy: -122.583 flat angles P-C4'-P energy: -80.315 tors. eta vs tors. theta energy: -138.095 Dist. restrs. and SS energy: 11.062 (S_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: 148 Temperature: 1.200000 Total energy: -1725.599884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.599884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.430392 (E_RNA) where: Base-Base interactions energy: -1217.066 where: short stacking energy: -506.651 Base-Backbone interact. energy: -2.220 local terms energy: -518.143984 where: bonds (distance) C4'-P energy: -75.694 bonds (distance) P-C4' energy: -107.799 flat angles C4'-P-C4' energy: -118.514 flat angles P-C4'-P energy: -75.754 tors. eta vs tors. theta energy: -140.381 Dist. restrs. and SS energy: 11.831 (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: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1660.597341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.597341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.470443 (E_RNA) where: Base-Base interactions energy: -1179.531 where: short stacking energy: -455.589 Base-Backbone interact. energy: -0.092 local terms energy: -502.847150 where: bonds (distance) C4'-P energy: -89.042 bonds (distance) P-C4' energy: -102.841 flat angles C4'-P-C4' energy: -117.024 flat angles P-C4'-P energy: -73.799 tors. eta vs tors. theta energy: -120.141 Dist. restrs. and SS energy: 21.873 (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: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1482.178200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.178200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.415889 (E_RNA) where: Base-Base interactions energy: -1042.032 where: short stacking energy: -403.683 Base-Backbone interact. energy: 0.815 local terms energy: -470.198993 where: bonds (distance) C4'-P energy: -90.682 bonds (distance) P-C4' energy: -107.504 flat angles C4'-P-C4' energy: -106.949 flat angles P-C4'-P energy: -57.538 tors. eta vs tors. theta energy: -107.525 Dist. restrs. and SS energy: 29.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1372.432957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.432957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.617385 (E_RNA) where: Base-Base interactions energy: -972.244 where: short stacking energy: -382.938 Base-Backbone interact. energy: 3.133 local terms energy: -433.506069 where: bonds (distance) C4'-P energy: -91.002 bonds (distance) P-C4' energy: -119.469 flat angles C4'-P-C4' energy: -100.137 flat angles P-C4'-P energy: -39.088 tors. eta vs tors. theta energy: -83.811 Dist. restrs. and SS energy: 30.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -2199.214629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.214629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.248859 (E_RNA) where: Base-Base interactions energy: -1530.358 where: short stacking energy: -630.539 Base-Backbone interact. energy: -4.066 local terms energy: -676.824868 where: bonds (distance) C4'-P energy: -117.417 bonds (distance) P-C4' energy: -136.343 flat angles C4'-P-C4' energy: -146.148 flat angles P-C4'-P energy: -95.914 tors. eta vs tors. theta energy: -181.003 Dist. restrs. and SS energy: 12.034 (S_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: -2150.258575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.258575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.519151 (E_RNA) where: Base-Base interactions energy: -1520.318 where: short stacking energy: -610.041 Base-Backbone interact. energy: -1.329 local terms energy: -641.871257 where: bonds (distance) C4'-P energy: -135.019 bonds (distance) P-C4' energy: -116.821 flat angles C4'-P-C4' energy: -136.425 flat angles P-C4'-P energy: -86.750 tors. eta vs tors. theta energy: -166.856 Dist. restrs. and SS energy: 13.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -2084.074646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.074646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.486424 (E_RNA) where: Base-Base interactions energy: -1492.696 where: short stacking energy: -609.704 Base-Backbone interact. energy: -2.480 local terms energy: -610.310192 where: bonds (distance) C4'-P energy: -118.124 bonds (distance) P-C4' energy: -121.020 flat angles C4'-P-C4' energy: -125.455 flat angles P-C4'-P energy: -84.970 tors. eta vs tors. theta energy: -160.741 Dist. restrs. and SS energy: 21.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -2023.188480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.188480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.320471 (E_RNA) where: Base-Base interactions energy: -1424.141 where: short stacking energy: -595.222 Base-Backbone interact. energy: -3.292 local terms energy: -622.887412 where: bonds (distance) C4'-P energy: -121.014 bonds (distance) P-C4' energy: -112.867 flat angles C4'-P-C4' energy: -126.124 flat angles P-C4'-P energy: -93.851 tors. eta vs tors. theta energy: -169.031 Dist. restrs. and SS energy: 27.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1903.818878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.818878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.850995 (E_RNA) where: Base-Base interactions energy: -1345.448 where: short stacking energy: -532.526 Base-Backbone interact. energy: -0.930 local terms energy: -573.472935 where: bonds (distance) C4'-P energy: -104.155 bonds (distance) P-C4' energy: -107.353 flat angles C4'-P-C4' energy: -136.445 flat angles P-C4'-P energy: -74.045 tors. eta vs tors. theta energy: -151.474 Dist. restrs. and SS energy: 16.032 (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: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1839.620701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.620701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.795625 (E_RNA) where: Base-Base interactions energy: -1278.499 where: short stacking energy: -514.380 Base-Backbone interact. energy: -2.126 local terms energy: -571.170221 where: bonds (distance) C4'-P energy: -108.865 bonds (distance) P-C4' energy: -110.578 flat angles C4'-P-C4' energy: -127.396 flat angles P-C4'-P energy: -80.826 tors. eta vs tors. theta energy: -143.505 Dist. restrs. and SS energy: 12.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1682.943378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.943378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.633961 (E_RNA) where: Base-Base interactions energy: -1173.757 where: short stacking energy: -479.235 Base-Backbone interact. energy: -0.004 local terms energy: -524.872207 where: bonds (distance) C4'-P energy: -91.293 bonds (distance) P-C4' energy: -101.177 flat angles C4'-P-C4' energy: -119.319 flat angles P-C4'-P energy: -75.785 tors. eta vs tors. theta energy: -137.299 Dist. restrs. and SS energy: 15.691 (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: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1663.857864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.857864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.853142 (E_RNA) where: Base-Base interactions energy: -1185.958 where: short stacking energy: -472.542 Base-Backbone interact. energy: 0.036 local terms energy: -492.930610 where: bonds (distance) C4'-P energy: -109.774 bonds (distance) P-C4' energy: -100.185 flat angles C4'-P-C4' energy: -96.458 flat angles P-C4'-P energy: -68.101 tors. eta vs tors. theta energy: -118.411 Dist. restrs. and SS energy: 14.995 (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: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1534.282585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.282585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.408395 (E_RNA) where: Base-Base interactions energy: -1069.522 where: short stacking energy: -431.897 Base-Backbone interact. energy: -1.287 local terms energy: -487.599273 where: bonds (distance) C4'-P energy: -99.047 bonds (distance) P-C4' energy: -98.548 flat angles C4'-P-C4' energy: -107.278 flat angles P-C4'-P energy: -70.606 tors. eta vs tors. theta energy: -112.121 Dist. restrs. and SS energy: 24.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1462.428853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.428853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.619675 (E_RNA) where: Base-Base interactions energy: -997.676 where: short stacking energy: -426.521 Base-Backbone interact. energy: 1.638 local terms energy: -493.581984 where: bonds (distance) C4'-P energy: -93.969 bonds (distance) P-C4' energy: -112.779 flat angles C4'-P-C4' energy: -104.889 flat angles P-C4'-P energy: -71.597 tors. eta vs tors. theta energy: -110.347 Dist. restrs. and SS energy: 27.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -2232.695200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.695200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.449546 (E_RNA) where: Base-Base interactions energy: -1558.539 where: short stacking energy: -667.057 Base-Backbone interact. energy: -2.342 local terms energy: -683.568928 where: bonds (distance) C4'-P energy: -121.873 bonds (distance) P-C4' energy: -130.494 flat angles C4'-P-C4' energy: -142.117 flat angles P-C4'-P energy: -98.729 tors. eta vs tors. theta energy: -190.355 Dist. restrs. and SS energy: 11.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -2167.517545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.517545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.666234 (E_RNA) where: Base-Base interactions energy: -1547.311 where: short stacking energy: -636.900 Base-Backbone interact. energy: 1.769 local terms energy: -635.124623 where: bonds (distance) C4'-P energy: -116.427 bonds (distance) P-C4' energy: -115.779 flat angles C4'-P-C4' energy: -140.583 flat angles P-C4'-P energy: -86.268 tors. eta vs tors. theta energy: -176.068 Dist. restrs. and SS energy: 13.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -2068.365153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.365153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.738924 (E_RNA) where: Base-Base interactions energy: -1477.625 where: short stacking energy: -625.032 Base-Backbone interact. energy: -0.631 local terms energy: -617.482740 where: bonds (distance) C4'-P energy: -111.578 bonds (distance) P-C4' energy: -108.455 flat angles C4'-P-C4' energy: -132.841 flat angles P-C4'-P energy: -84.345 tors. eta vs tors. theta energy: -180.264 Dist. restrs. and SS energy: 27.374 (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: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1983.286502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.286502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.582630 (E_RNA) where: Base-Base interactions energy: -1403.706 where: short stacking energy: -564.406 Base-Backbone interact. energy: 0.664 local terms energy: -601.540648 where: bonds (distance) C4'-P energy: -119.983 bonds (distance) P-C4' energy: -120.181 flat angles C4'-P-C4' energy: -133.673 flat angles P-C4'-P energy: -67.782 tors. eta vs tors. theta energy: -159.921 Dist. restrs. and SS energy: 21.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1911.445541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.445541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.556920 (E_RNA) where: Base-Base interactions energy: -1326.191 where: short stacking energy: -516.269 Base-Backbone interact. energy: -1.486 local terms energy: -596.879890 where: bonds (distance) C4'-P energy: -108.836 bonds (distance) P-C4' energy: -126.658 flat angles C4'-P-C4' energy: -130.829 flat angles P-C4'-P energy: -79.286 tors. eta vs tors. theta energy: -151.271 Dist. restrs. and SS energy: 13.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1863.653004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.653004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.330918 (E_RNA) where: Base-Base interactions energy: -1287.193 where: short stacking energy: -508.699 Base-Backbone interact. energy: -2.938 local terms energy: -581.200328 where: bonds (distance) C4'-P energy: -110.352 bonds (distance) P-C4' energy: -123.254 flat angles C4'-P-C4' energy: -128.762 flat angles P-C4'-P energy: -79.732 tors. eta vs tors. theta energy: -139.101 Dist. restrs. and SS energy: 7.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1726.852990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.852990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.714898 (E_RNA) where: Base-Base interactions energy: -1200.152 where: short stacking energy: -473.953 Base-Backbone interact. energy: -1.564 local terms energy: -544.999336 where: bonds (distance) C4'-P energy: -105.481 bonds (distance) P-C4' energy: -95.101 flat angles C4'-P-C4' energy: -116.784 flat angles P-C4'-P energy: -92.130 tors. eta vs tors. theta energy: -135.503 Dist. restrs. and SS energy: 19.862 (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: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1681.708033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.708033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.131091 (E_RNA) where: Base-Base interactions energy: -1187.118 where: short stacking energy: -474.795 Base-Backbone interact. energy: 1.146 local terms energy: -513.158796 where: bonds (distance) C4'-P energy: -100.473 bonds (distance) P-C4' energy: -107.666 flat angles C4'-P-C4' energy: -113.568 flat angles P-C4'-P energy: -60.285 tors. eta vs tors. theta energy: -131.167 Dist. restrs. and SS energy: 17.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1480.263220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.263220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.495276 (E_RNA) where: Base-Base interactions energy: -1009.161 where: short stacking energy: -408.931 Base-Backbone interact. energy: -3.668 local terms energy: -499.665559 where: bonds (distance) C4'-P energy: -97.687 bonds (distance) P-C4' energy: -112.806 flat angles C4'-P-C4' energy: -116.769 flat angles P-C4'-P energy: -67.852 tors. eta vs tors. theta energy: -104.552 Dist. restrs. and SS energy: 32.232 (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: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1364.302493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.302493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.086734 (E_RNA) where: Base-Base interactions energy: -953.450 where: short stacking energy: -382.183 Base-Backbone interact. energy: -3.315 local terms energy: -437.321772 where: bonds (distance) C4'-P energy: -92.226 bonds (distance) P-C4' energy: -87.704 flat angles C4'-P-C4' energy: -114.060 flat angles P-C4'-P energy: -58.654 tors. eta vs tors. theta energy: -84.678 Dist. restrs. and SS energy: 29.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -2216.030136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.030136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.120991 (E_RNA) where: Base-Base interactions energy: -1541.190 where: short stacking energy: -619.521 Base-Backbone interact. energy: -2.845 local terms energy: -683.086280 where: bonds (distance) C4'-P energy: -130.560 bonds (distance) P-C4' energy: -137.405 flat angles C4'-P-C4' energy: -140.809 flat angles P-C4'-P energy: -89.623 tors. eta vs tors. theta energy: -184.689 Dist. restrs. and SS energy: 11.091 (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: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -2170.253514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.253514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.309731 (E_RNA) where: Base-Base interactions energy: -1507.826 where: short stacking energy: -616.021 Base-Backbone interact. energy: -3.710 local terms energy: -668.774114 where: bonds (distance) C4'-P energy: -122.001 bonds (distance) P-C4' energy: -122.934 flat angles C4'-P-C4' energy: -145.669 flat angles P-C4'-P energy: -101.445 tors. eta vs tors. theta energy: -176.726 Dist. restrs. and SS energy: 10.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -2096.572480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.572480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.287132 (E_RNA) where: Base-Base interactions energy: -1469.881 where: short stacking energy: -603.794 Base-Backbone interact. energy: 5.066 local terms energy: -655.472566 where: bonds (distance) C4'-P energy: -117.974 bonds (distance) P-C4' energy: -123.231 flat angles C4'-P-C4' energy: -145.773 flat angles P-C4'-P energy: -91.028 tors. eta vs tors. theta energy: -177.467 Dist. restrs. and SS energy: 23.715 (S_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: -2000.092141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.092141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.642628 (E_RNA) where: Base-Base interactions energy: -1423.835 where: short stacking energy: -596.055 Base-Backbone interact. energy: 1.308 local terms energy: -602.116243 where: bonds (distance) C4'-P energy: -96.617 bonds (distance) P-C4' energy: -124.203 flat angles C4'-P-C4' energy: -139.944 flat angles P-C4'-P energy: -74.437 tors. eta vs tors. theta energy: -166.916 Dist. restrs. and SS energy: 24.550 (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: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1941.662740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.662740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.152051 (E_RNA) where: Base-Base interactions energy: -1354.052 where: short stacking energy: -537.269 Base-Backbone interact. energy: -2.989 local terms energy: -598.110767 where: bonds (distance) C4'-P energy: -121.665 bonds (distance) P-C4' energy: -120.951 flat angles C4'-P-C4' energy: -127.759 flat angles P-C4'-P energy: -79.171 tors. eta vs tors. theta energy: -148.565 Dist. restrs. and SS energy: 13.489 (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: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1743.152612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.152612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.024787 (E_RNA) where: Base-Base interactions energy: -1209.556 where: short stacking energy: -502.208 Base-Backbone interact. energy: -1.369 local terms energy: -550.100146 where: bonds (distance) C4'-P energy: -113.943 bonds (distance) P-C4' energy: -95.118 flat angles C4'-P-C4' energy: -127.601 flat angles P-C4'-P energy: -70.816 tors. eta vs tors. theta energy: -142.622 Dist. restrs. and SS energy: 17.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1809.189792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.189792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.298006 (E_RNA) where: Base-Base interactions energy: -1269.757 where: short stacking energy: -499.679 Base-Backbone interact. energy: -1.596 local terms energy: -546.945307 where: bonds (distance) C4'-P energy: -91.066 bonds (distance) P-C4' energy: -101.754 flat angles C4'-P-C4' energy: -115.454 flat angles P-C4'-P energy: -82.674 tors. eta vs tors. theta energy: -155.998 Dist. restrs. and SS energy: 9.108 (S_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: -1677.210067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.210067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.845905 (E_RNA) where: Base-Base interactions energy: -1182.585 where: short stacking energy: -480.994 Base-Backbone interact. energy: 3.857 local terms energy: -517.117698 where: bonds (distance) C4'-P energy: -92.247 bonds (distance) P-C4' energy: -122.039 flat angles C4'-P-C4' energy: -97.372 flat angles P-C4'-P energy: -70.875 tors. eta vs tors. theta energy: -134.585 Dist. restrs. and SS energy: 18.636 (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: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1492.615761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.615761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.843569 (E_RNA) where: Base-Base interactions energy: -1011.240 where: short stacking energy: -419.416 Base-Backbone interact. energy: -0.830 local terms energy: -510.773286 where: bonds (distance) C4'-P energy: -115.103 bonds (distance) P-C4' energy: -108.279 flat angles C4'-P-C4' energy: -110.643 flat angles P-C4'-P energy: -73.174 tors. eta vs tors. theta energy: -103.575 Dist. restrs. and SS energy: 30.228 (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: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1374.641193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.641193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.277336 (E_RNA) where: Base-Base interactions energy: -972.913 where: short stacking energy: -364.153 Base-Backbone interact. energy: 1.375 local terms energy: -432.739299 where: bonds (distance) C4'-P energy: -93.590 bonds (distance) P-C4' energy: -97.589 flat angles C4'-P-C4' energy: -106.599 flat angles P-C4'-P energy: -55.635 tors. eta vs tors. theta energy: -79.326 Dist. restrs. and SS energy: 29.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -2199.128757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.128757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.404399 (E_RNA) where: Base-Base interactions energy: -1521.844 where: short stacking energy: -633.809 Base-Backbone interact. energy: -0.058 local terms energy: -686.502104 where: bonds (distance) C4'-P energy: -135.633 bonds (distance) P-C4' energy: -125.861 flat angles C4'-P-C4' energy: -148.686 flat angles P-C4'-P energy: -95.899 tors. eta vs tors. theta energy: -180.424 Dist. restrs. and SS energy: 9.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -2156.162181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.162181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.839887 (E_RNA) where: Base-Base interactions energy: -1496.864 where: short stacking energy: -619.108 Base-Backbone interact. energy: -1.939 local terms energy: -669.036686 where: bonds (distance) C4'-P energy: -123.785 bonds (distance) P-C4' energy: -121.501 flat angles C4'-P-C4' energy: -133.571 flat angles P-C4'-P energy: -106.139 tors. eta vs tors. theta energy: -184.040 Dist. restrs. and SS energy: 11.678 (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: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -2073.005678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.005678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.067967 (E_RNA) where: Base-Base interactions energy: -1471.403 where: short stacking energy: -629.418 Base-Backbone interact. energy: -2.120 local terms energy: -628.544684 where: bonds (distance) C4'-P energy: -96.314 bonds (distance) P-C4' energy: -123.781 flat angles C4'-P-C4' energy: -136.013 flat angles P-C4'-P energy: -87.639 tors. eta vs tors. theta energy: -184.798 Dist. restrs. and SS energy: 29.062 (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: 152 Temperature: 1.050000 Total energy: -2028.188605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.188605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.803466 (E_RNA) where: Base-Base interactions energy: -1435.084 where: short stacking energy: -569.326 Base-Backbone interact. energy: -0.511 local terms energy: -616.208159 where: bonds (distance) C4'-P energy: -107.778 bonds (distance) P-C4' energy: -124.867 flat angles C4'-P-C4' energy: -143.411 flat angles P-C4'-P energy: -74.828 tors. eta vs tors. theta energy: -165.324 Dist. restrs. and SS energy: 23.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1911.809126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.809126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.989004 (E_RNA) where: Base-Base interactions energy: -1335.940 where: short stacking energy: -543.597 Base-Backbone interact. energy: -2.182 local terms energy: -593.866520 where: bonds (distance) C4'-P energy: -116.700 bonds (distance) P-C4' energy: -121.506 flat angles C4'-P-C4' energy: -118.930 flat angles P-C4'-P energy: -88.423 tors. eta vs tors. theta energy: -148.308 Dist. restrs. and SS energy: 20.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1756.098749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.098749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.288400 (E_RNA) where: Base-Base interactions energy: -1212.971 where: short stacking energy: -501.951 Base-Backbone interact. energy: 0.496 local terms energy: -560.813904 where: bonds (distance) C4'-P energy: -108.814 bonds (distance) P-C4' energy: -109.448 flat angles C4'-P-C4' energy: -117.638 flat angles P-C4'-P energy: -72.848 tors. eta vs tors. theta energy: -152.066 Dist. restrs. and SS energy: 17.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1716.461044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.461044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.448021 (E_RNA) where: Base-Base interactions energy: -1183.454 where: short stacking energy: -497.245 Base-Backbone interact. energy: -3.020 local terms energy: -550.973600 where: bonds (distance) C4'-P energy: -114.503 bonds (distance) P-C4' energy: -117.458 flat angles C4'-P-C4' energy: -104.680 flat angles P-C4'-P energy: -68.404 tors. eta vs tors. theta energy: -145.928 Dist. restrs. and SS energy: 20.987 (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: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1724.902158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.902158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.688940 (E_RNA) where: Base-Base interactions energy: -1226.728 where: short stacking energy: -481.162 Base-Backbone interact. energy: -2.399 local terms energy: -505.562132 where: bonds (distance) C4'-P energy: -86.052 bonds (distance) P-C4' energy: -96.323 flat angles C4'-P-C4' energy: -123.652 flat angles P-C4'-P energy: -69.969 tors. eta vs tors. theta energy: -129.566 Dist. restrs. and SS energy: 9.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1495.916424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.916424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.562803 (E_RNA) where: Base-Base interactions energy: -1048.455 where: short stacking energy: -403.835 Base-Backbone interact. energy: 2.406 local terms energy: -476.513673 where: bonds (distance) C4'-P energy: -93.501 bonds (distance) P-C4' energy: -111.376 flat angles C4'-P-C4' energy: -108.936 flat angles P-C4'-P energy: -63.728 tors. eta vs tors. theta energy: -98.972 Dist. restrs. and SS energy: 26.646 (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: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1397.481731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.481731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.411031 (E_RNA) where: Base-Base interactions energy: -1014.369 where: short stacking energy: -383.591 Base-Backbone interact. energy: 0.317 local terms energy: -413.358249 where: bonds (distance) C4'-P energy: -86.224 bonds (distance) P-C4' energy: -92.592 flat angles C4'-P-C4' energy: -85.495 flat angles P-C4'-P energy: -60.852 tors. eta vs tors. theta energy: -88.195 Dist. restrs. and SS energy: 29.929 (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: 153 Temperature: 0.900000 Total energy: -2232.105597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.105597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.833843 (E_RNA) where: Base-Base interactions energy: -1555.825 where: short stacking energy: -644.575 Base-Backbone interact. energy: -0.204 local terms energy: -689.805328 where: bonds (distance) C4'-P energy: -120.291 bonds (distance) P-C4' energy: -134.184 flat angles C4'-P-C4' energy: -152.204 flat angles P-C4'-P energy: -96.265 tors. eta vs tors. theta energy: -186.863 Dist. restrs. and SS energy: 13.728 (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: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -2150.059629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.059629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.096195 (E_RNA) where: Base-Base interactions energy: -1517.588 where: short stacking energy: -594.417 Base-Backbone interact. energy: -0.534 local terms energy: -641.974468 where: bonds (distance) C4'-P energy: -122.744 bonds (distance) P-C4' energy: -121.824 flat angles C4'-P-C4' energy: -132.215 flat angles P-C4'-P energy: -99.918 tors. eta vs tors. theta energy: -165.274 Dist. restrs. and SS energy: 10.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -2104.490748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.490748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.952640 (E_RNA) where: Base-Base interactions energy: -1464.989 where: short stacking energy: -604.215 Base-Backbone interact. energy: -2.701 local terms energy: -663.262654 where: bonds (distance) C4'-P energy: -126.432 bonds (distance) P-C4' energy: -116.896 flat angles C4'-P-C4' energy: -136.140 flat angles P-C4'-P energy: -86.542 tors. eta vs tors. theta energy: -197.253 Dist. restrs. and SS energy: 26.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1992.247905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.247905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.659308 (E_RNA) where: Base-Base interactions energy: -1401.982 where: short stacking energy: -568.710 Base-Backbone interact. energy: -2.661 local terms energy: -604.016991 where: bonds (distance) C4'-P energy: -105.096 bonds (distance) P-C4' energy: -111.506 flat angles C4'-P-C4' energy: -130.571 flat angles P-C4'-P energy: -89.722 tors. eta vs tors. theta energy: -167.121 Dist. restrs. and SS energy: 16.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1990.053476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.053476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.175223 (E_RNA) where: Base-Base interactions energy: -1433.516 where: short stacking energy: -558.149 Base-Backbone interact. energy: -3.452 local terms energy: -572.207123 where: bonds (distance) C4'-P energy: -115.583 bonds (distance) P-C4' energy: -100.955 flat angles C4'-P-C4' energy: -132.493 flat angles P-C4'-P energy: -73.305 tors. eta vs tors. theta energy: -149.872 Dist. restrs. and SS energy: 19.122 (S_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: 153 Temperature: 1.150000 Total energy: -1788.676631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.676631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.232799 (E_RNA) where: Base-Base interactions energy: -1266.671 where: short stacking energy: -517.130 Base-Backbone interact. energy: -2.420 local terms energy: -533.142249 where: bonds (distance) C4'-P energy: -109.599 bonds (distance) P-C4' energy: -99.455 flat angles C4'-P-C4' energy: -119.741 flat angles P-C4'-P energy: -73.631 tors. eta vs tors. theta energy: -130.717 Dist. restrs. and SS energy: 13.556 (S_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: 153 Temperature: 1.200000 Total energy: -1711.832845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.832845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.343891 (E_RNA) where: Base-Base interactions energy: -1218.887 where: short stacking energy: -488.656 Base-Backbone interact. energy: -1.629 local terms energy: -518.827668 where: bonds (distance) C4'-P energy: -97.809 bonds (distance) P-C4' energy: -110.932 flat angles C4'-P-C4' energy: -117.039 flat angles P-C4'-P energy: -75.243 tors. eta vs tors. theta energy: -117.805 Dist. restrs. and SS energy: 27.511 (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: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1660.965700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.965700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.313038 (E_RNA) where: Base-Base interactions energy: -1212.062 where: short stacking energy: -466.079 Base-Backbone interact. energy: -0.749 local terms energy: -466.502741 where: bonds (distance) C4'-P energy: -93.284 bonds (distance) P-C4' energy: -86.968 flat angles C4'-P-C4' energy: -115.861 flat angles P-C4'-P energy: -63.778 tors. eta vs tors. theta energy: -106.612 Dist. restrs. and SS energy: 18.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1514.994115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.994115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.084593 (E_RNA) where: Base-Base interactions energy: -1085.479 where: short stacking energy: -432.411 Base-Backbone interact. energy: 4.813 local terms energy: -454.419181 where: bonds (distance) C4'-P energy: -83.564 bonds (distance) P-C4' energy: -110.626 flat angles C4'-P-C4' energy: -103.048 flat angles P-C4'-P energy: -48.389 tors. eta vs tors. theta energy: -108.792 Dist. restrs. and SS energy: 20.090 (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: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1411.803261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.803261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.073408 (E_RNA) where: Base-Base interactions energy: -977.093 where: short stacking energy: -378.193 Base-Backbone interact. energy: -2.370 local terms energy: -457.609941 where: bonds (distance) C4'-P energy: -94.241 bonds (distance) P-C4' energy: -82.055 flat angles C4'-P-C4' energy: -115.192 flat angles P-C4'-P energy: -67.109 tors. eta vs tors. theta energy: -99.013 Dist. restrs. and SS energy: 25.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -2208.447881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.447881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.049929 (E_RNA) where: Base-Base interactions energy: -1549.445 where: short stacking energy: -642.393 Base-Backbone interact. energy: -1.191 local terms energy: -671.413688 where: bonds (distance) C4'-P energy: -109.203 bonds (distance) P-C4' energy: -135.544 flat angles C4'-P-C4' energy: -145.286 flat angles P-C4'-P energy: -89.582 tors. eta vs tors. theta energy: -191.799 Dist. restrs. and SS energy: 13.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -2152.512561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.512561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.427102 (E_RNA) where: Base-Base interactions energy: -1527.325 where: short stacking energy: -637.294 Base-Backbone interact. energy: -1.573 local terms energy: -634.529837 where: bonds (distance) C4'-P energy: -114.072 bonds (distance) P-C4' energy: -123.327 flat angles C4'-P-C4' energy: -141.581 flat angles P-C4'-P energy: -85.523 tors. eta vs tors. theta energy: -170.027 Dist. restrs. and SS energy: 10.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -2107.093401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.093401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.220931 (E_RNA) where: Base-Base interactions energy: -1475.492 where: short stacking energy: -601.204 Base-Backbone interact. energy: -6.715 local terms energy: -649.013816 where: bonds (distance) C4'-P energy: -109.071 bonds (distance) P-C4' energy: -135.456 flat angles C4'-P-C4' energy: -134.353 flat angles P-C4'-P energy: -87.733 tors. eta vs tors. theta energy: -182.402 Dist. restrs. and SS energy: 24.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -2012.768951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.768951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.866036 (E_RNA) where: Base-Base interactions energy: -1417.509 where: short stacking energy: -587.875 Base-Backbone interact. energy: -4.970 local terms energy: -607.386756 where: bonds (distance) C4'-P energy: -114.231 bonds (distance) P-C4' energy: -105.281 flat angles C4'-P-C4' energy: -136.589 flat angles P-C4'-P energy: -79.353 tors. eta vs tors. theta energy: -171.933 Dist. restrs. and SS energy: 17.097 (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: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1999.870066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.870066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.210347 (E_RNA) where: Base-Base interactions energy: -1416.328 where: short stacking energy: -545.598 Base-Backbone interact. energy: 0.886 local terms energy: -604.768246 where: bonds (distance) C4'-P energy: -118.404 bonds (distance) P-C4' energy: -129.683 flat angles C4'-P-C4' energy: -130.799 flat angles P-C4'-P energy: -82.180 tors. eta vs tors. theta energy: -143.702 Dist. restrs. and SS energy: 20.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1764.278546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.278546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.807392 (E_RNA) where: Base-Base interactions energy: -1229.508 where: short stacking energy: -484.943 Base-Backbone interact. energy: -1.483 local terms energy: -549.815869 where: bonds (distance) C4'-P energy: -104.270 bonds (distance) P-C4' energy: -111.051 flat angles C4'-P-C4' energy: -129.030 flat angles P-C4'-P energy: -85.199 tors. eta vs tors. theta energy: -120.266 Dist. restrs. and SS energy: 16.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1714.613144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.613144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.305004 (E_RNA) where: Base-Base interactions energy: -1201.817 where: short stacking energy: -480.840 Base-Backbone interact. energy: 0.441 local terms energy: -526.928886 where: bonds (distance) C4'-P energy: -79.580 bonds (distance) P-C4' energy: -122.188 flat angles C4'-P-C4' energy: -120.290 flat angles P-C4'-P energy: -80.125 tors. eta vs tors. theta energy: -124.746 Dist. restrs. and SS energy: 13.692 (S_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: 154 Temperature: 1.250000 Total energy: -1651.565283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.565283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.894990 (E_RNA) where: Base-Base interactions energy: -1162.118 where: short stacking energy: -453.911 Base-Backbone interact. energy: 2.501 local terms energy: -504.277526 where: bonds (distance) C4'-P energy: -102.487 bonds (distance) P-C4' energy: -114.073 flat angles C4'-P-C4' energy: -111.811 flat angles P-C4'-P energy: -65.302 tors. eta vs tors. theta energy: -110.605 Dist. restrs. and SS energy: 12.330 (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: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1475.672958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.672958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.120822 (E_RNA) where: Base-Base interactions energy: -1021.061 where: short stacking energy: -411.495 Base-Backbone interact. energy: -0.059 local terms energy: -480.000597 where: bonds (distance) C4'-P energy: -111.650 bonds (distance) P-C4' energy: -110.891 flat angles C4'-P-C4' energy: -99.566 flat angles P-C4'-P energy: -48.907 tors. eta vs tors. theta energy: -108.986 Dist. restrs. and SS energy: 25.448 (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: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1393.049558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.049558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.942062 (E_RNA) where: Base-Base interactions energy: -978.954 where: short stacking energy: -367.676 Base-Backbone interact. energy: 1.067 local terms energy: -442.055549 where: bonds (distance) C4'-P energy: -90.075 bonds (distance) P-C4' energy: -103.451 flat angles C4'-P-C4' energy: -114.980 flat angles P-C4'-P energy: -55.604 tors. eta vs tors. theta energy: -77.945 Dist. restrs. and SS energy: 26.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -2213.548525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.548525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.796333 (E_RNA) where: Base-Base interactions energy: -1543.230 where: short stacking energy: -637.404 Base-Backbone interact. energy: -1.048 local terms energy: -682.518181 where: bonds (distance) C4'-P energy: -126.597 bonds (distance) P-C4' energy: -128.211 flat angles C4'-P-C4' energy: -140.354 flat angles P-C4'-P energy: -101.158 tors. eta vs tors. theta energy: -186.198 Dist. restrs. and SS energy: 13.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -2151.645984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.645984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.339706 (E_RNA) where: Base-Base interactions energy: -1522.867 where: short stacking energy: -650.529 Base-Backbone interact. energy: 0.997 local terms energy: -641.469779 where: bonds (distance) C4'-P energy: -109.563 bonds (distance) P-C4' energy: -119.301 flat angles C4'-P-C4' energy: -145.213 flat angles P-C4'-P energy: -84.006 tors. eta vs tors. theta energy: -183.386 Dist. restrs. and SS energy: 11.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -2115.940103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.940103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.095549 (E_RNA) where: Base-Base interactions energy: -1475.190 where: short stacking energy: -591.529 Base-Backbone interact. energy: -4.446 local terms energy: -659.459351 where: bonds (distance) C4'-P energy: -124.741 bonds (distance) P-C4' energy: -127.747 flat angles C4'-P-C4' energy: -141.421 flat angles P-C4'-P energy: -90.476 tors. eta vs tors. theta energy: -175.074 Dist. restrs. and SS energy: 23.155 (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: 155 Temperature: 1.050000 Total energy: -2011.979899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.979899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.222791 (E_RNA) where: Base-Base interactions energy: -1459.605 where: short stacking energy: -589.621 Base-Backbone interact. energy: -2.123 local terms energy: -570.494889 where: bonds (distance) C4'-P energy: -98.981 bonds (distance) P-C4' energy: -114.947 flat angles C4'-P-C4' energy: -121.179 flat angles P-C4'-P energy: -81.918 tors. eta vs tors. theta energy: -153.469 Dist. restrs. and SS energy: 20.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1950.446607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.446607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.950589 (E_RNA) where: Base-Base interactions energy: -1356.293 where: short stacking energy: -544.702 Base-Backbone interact. energy: 1.868 local terms energy: -609.525555 where: bonds (distance) C4'-P energy: -103.649 bonds (distance) P-C4' energy: -123.121 flat angles C4'-P-C4' energy: -131.696 flat angles P-C4'-P energy: -83.800 tors. eta vs tors. theta energy: -167.259 Dist. restrs. and SS energy: 13.504 (S_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: 155 Temperature: 1.150000 Total energy: -1806.863514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.863514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.641689 (E_RNA) where: Base-Base interactions energy: -1266.937 where: short stacking energy: -512.444 Base-Backbone interact. energy: -3.511 local terms energy: -553.194154 where: bonds (distance) C4'-P energy: -88.274 bonds (distance) P-C4' energy: -120.873 flat angles C4'-P-C4' energy: -111.858 flat angles P-C4'-P energy: -86.998 tors. eta vs tors. theta energy: -145.190 Dist. restrs. and SS energy: 16.778 (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: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1741.455212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.455212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.909798 (E_RNA) where: Base-Base interactions energy: -1212.400 where: short stacking energy: -504.247 Base-Backbone interact. energy: 2.476 local terms energy: -548.985897 where: bonds (distance) C4'-P energy: -105.679 bonds (distance) P-C4' energy: -110.161 flat angles C4'-P-C4' energy: -131.550 flat angles P-C4'-P energy: -76.979 tors. eta vs tors. theta energy: -124.617 Dist. restrs. and SS energy: 17.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1688.973693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.973693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.269504 (E_RNA) where: Base-Base interactions energy: -1177.641 where: short stacking energy: -464.431 Base-Backbone interact. energy: -2.413 local terms energy: -529.215361 where: bonds (distance) C4'-P energy: -109.428 bonds (distance) P-C4' energy: -90.532 flat angles C4'-P-C4' energy: -119.670 flat angles P-C4'-P energy: -77.751 tors. eta vs tors. theta energy: -131.834 Dist. restrs. and SS energy: 20.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1468.683586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.683586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.075662 (E_RNA) where: Base-Base interactions energy: -1024.779 where: short stacking energy: -396.366 Base-Backbone interact. energy: -2.988 local terms energy: -474.308371 where: bonds (distance) C4'-P energy: -100.819 bonds (distance) P-C4' energy: -98.630 flat angles C4'-P-C4' energy: -98.563 flat angles P-C4'-P energy: -70.264 tors. eta vs tors. theta energy: -106.033 Dist. restrs. and SS energy: 33.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1399.533327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.533327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.951800 (E_RNA) where: Base-Base interactions energy: -987.553 where: short stacking energy: -400.671 Base-Backbone interact. energy: 5.548 local terms energy: -457.946306 where: bonds (distance) C4'-P energy: -89.972 bonds (distance) P-C4' energy: -104.274 flat angles C4'-P-C4' energy: -93.049 flat angles P-C4'-P energy: -64.723 tors. eta vs tors. theta energy: -105.928 Dist. restrs. and SS energy: 40.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -2230.489236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.489236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.200587 (E_RNA) where: Base-Base interactions energy: -1536.362 where: short stacking energy: -634.283 Base-Backbone interact. energy: -3.701 local terms energy: -704.138230 where: bonds (distance) C4'-P energy: -143.987 bonds (distance) P-C4' energy: -127.885 flat angles C4'-P-C4' energy: -149.459 flat angles P-C4'-P energy: -98.555 tors. eta vs tors. theta energy: -184.251 Dist. restrs. and SS energy: 13.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -2156.731613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.731613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.578070 (E_RNA) where: Base-Base interactions energy: -1490.852 where: short stacking energy: -606.528 Base-Backbone interact. energy: -1.291 local terms energy: -674.435180 where: bonds (distance) C4'-P energy: -118.709 bonds (distance) P-C4' energy: -131.242 flat angles C4'-P-C4' energy: -147.078 flat angles P-C4'-P energy: -103.120 tors. eta vs tors. theta energy: -174.287 Dist. restrs. and SS energy: 9.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -2062.741995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.741995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.558901 (E_RNA) where: Base-Base interactions energy: -1496.046 where: short stacking energy: -608.205 Base-Backbone interact. energy: -4.146 local terms energy: -586.366980 where: bonds (distance) C4'-P energy: -105.066 bonds (distance) P-C4' energy: -101.581 flat angles C4'-P-C4' energy: -138.361 flat angles P-C4'-P energy: -71.852 tors. eta vs tors. theta energy: -169.507 Dist. restrs. and SS energy: 23.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -2030.699961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.699961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.323975 (E_RNA) where: Base-Base interactions energy: -1436.788 where: short stacking energy: -577.317 Base-Backbone interact. energy: 0.984 local terms energy: -619.519155 where: bonds (distance) C4'-P energy: -112.931 bonds (distance) P-C4' energy: -108.436 flat angles C4'-P-C4' energy: -145.378 flat angles P-C4'-P energy: -87.224 tors. eta vs tors. theta energy: -165.550 Dist. restrs. and SS energy: 24.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1963.810504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.810504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.660499 (E_RNA) where: Base-Base interactions energy: -1417.642 where: short stacking energy: -580.425 Base-Backbone interact. energy: -3.293 local terms energy: -561.724777 where: bonds (distance) C4'-P energy: -111.687 bonds (distance) P-C4' energy: -102.161 flat angles C4'-P-C4' energy: -126.439 flat angles P-C4'-P energy: -64.472 tors. eta vs tors. theta energy: -156.966 Dist. restrs. and SS energy: 18.850 (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: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1773.686495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.686495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.288973 (E_RNA) where: Base-Base interactions energy: -1266.788 where: short stacking energy: -491.537 Base-Backbone interact. energy: 0.561 local terms energy: -524.061815 where: bonds (distance) C4'-P energy: -88.428 bonds (distance) P-C4' energy: -108.572 flat angles C4'-P-C4' energy: -120.129 flat angles P-C4'-P energy: -68.657 tors. eta vs tors. theta energy: -138.276 Dist. restrs. and SS energy: 16.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1744.942270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.942270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.030871 (E_RNA) where: Base-Base interactions energy: -1236.325 where: short stacking energy: -496.902 Base-Backbone interact. energy: 0.937 local terms energy: -536.642985 where: bonds (distance) C4'-P energy: -105.903 bonds (distance) P-C4' energy: -120.783 flat angles C4'-P-C4' energy: -113.154 flat angles P-C4'-P energy: -67.133 tors. eta vs tors. theta energy: -129.671 Dist. restrs. and SS energy: 27.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1692.870638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.870638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.261924 (E_RNA) where: Base-Base interactions energy: -1230.273 where: short stacking energy: -482.904 Base-Backbone interact. energy: 8.900 local terms energy: -484.888991 where: bonds (distance) C4'-P energy: -87.982 bonds (distance) P-C4' energy: -100.349 flat angles C4'-P-C4' energy: -109.450 flat angles P-C4'-P energy: -71.465 tors. eta vs tors. theta energy: -115.643 Dist. restrs. and SS energy: 13.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1551.991780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.991780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.210401 (E_RNA) where: Base-Base interactions energy: -1090.789 where: short stacking energy: -446.760 Base-Backbone interact. energy: 1.228 local terms energy: -490.649264 where: bonds (distance) C4'-P energy: -82.658 bonds (distance) P-C4' energy: -101.009 flat angles C4'-P-C4' energy: -95.856 flat angles P-C4'-P energy: -79.929 tors. eta vs tors. theta energy: -131.196 Dist. restrs. and SS energy: 28.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1398.971713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.971713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.233061 (E_RNA) where: Base-Base interactions energy: -979.373 where: short stacking energy: -404.813 Base-Backbone interact. energy: 2.042 local terms energy: -446.902246 where: bonds (distance) C4'-P energy: -74.717 bonds (distance) P-C4' energy: -101.518 flat angles C4'-P-C4' energy: -112.049 flat angles P-C4'-P energy: -58.984 tors. eta vs tors. theta energy: -99.634 Dist. restrs. and SS energy: 25.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -2210.644525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.644525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.898981 (E_RNA) where: Base-Base interactions energy: -1540.401 where: short stacking energy: -633.496 Base-Backbone interact. energy: 1.054 local terms energy: -682.551881 where: bonds (distance) C4'-P energy: -119.893 bonds (distance) P-C4' energy: -123.833 flat angles C4'-P-C4' energy: -158.226 flat angles P-C4'-P energy: -101.898 tors. eta vs tors. theta energy: -178.702 Dist. restrs. and SS energy: 11.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -2153.045007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.045007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.778236 (E_RNA) where: Base-Base interactions energy: -1519.027 where: short stacking energy: -592.026 Base-Backbone interact. energy: 0.049 local terms energy: -642.800352 where: bonds (distance) C4'-P energy: -119.119 bonds (distance) P-C4' energy: -120.933 flat angles C4'-P-C4' energy: -131.125 flat angles P-C4'-P energy: -98.770 tors. eta vs tors. theta energy: -172.853 Dist. restrs. and SS energy: 8.733 (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: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -2074.925928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.925928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.142689 (E_RNA) where: Base-Base interactions energy: -1444.069 where: short stacking energy: -591.656 Base-Backbone interact. energy: -2.614 local terms energy: -652.459545 where: bonds (distance) C4'-P energy: -114.196 bonds (distance) P-C4' energy: -119.512 flat angles C4'-P-C4' energy: -150.916 flat angles P-C4'-P energy: -94.910 tors. eta vs tors. theta energy: -172.925 Dist. restrs. and SS energy: 24.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -2005.819000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.819000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.837743 (E_RNA) where: Base-Base interactions energy: -1423.991 where: short stacking energy: -582.957 Base-Backbone interact. energy: -5.371 local terms energy: -599.475385 where: bonds (distance) C4'-P energy: -107.021 bonds (distance) P-C4' energy: -103.279 flat angles C4'-P-C4' energy: -142.000 flat angles P-C4'-P energy: -85.166 tors. eta vs tors. theta energy: -162.009 Dist. restrs. and SS energy: 23.019 (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: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1979.751610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.751610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.967977 (E_RNA) where: Base-Base interactions energy: -1405.603 where: short stacking energy: -576.740 Base-Backbone interact. energy: 2.765 local terms energy: -590.129524 where: bonds (distance) C4'-P energy: -118.449 bonds (distance) P-C4' energy: -100.141 flat angles C4'-P-C4' energy: -119.767 flat angles P-C4'-P energy: -86.152 tors. eta vs tors. theta energy: -165.622 Dist. restrs. and SS energy: 13.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1765.666405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.666405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.787599 (E_RNA) where: Base-Base interactions energy: -1230.439 where: short stacking energy: -500.463 Base-Backbone interact. energy: -2.853 local terms energy: -553.496410 where: bonds (distance) C4'-P energy: -111.707 bonds (distance) P-C4' energy: -105.754 flat angles C4'-P-C4' energy: -132.346 flat angles P-C4'-P energy: -70.778 tors. eta vs tors. theta energy: -132.911 Dist. restrs. and SS energy: 21.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1758.967730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.967730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.124219 (E_RNA) where: Base-Base interactions energy: -1234.202 where: short stacking energy: -501.386 Base-Backbone interact. energy: -1.278 local terms energy: -539.644996 where: bonds (distance) C4'-P energy: -102.407 bonds (distance) P-C4' energy: -110.174 flat angles C4'-P-C4' energy: -118.763 flat angles P-C4'-P energy: -68.199 tors. eta vs tors. theta energy: -140.102 Dist. restrs. and SS energy: 16.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1706.268386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.268386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.634592 (E_RNA) where: Base-Base interactions energy: -1238.264 where: short stacking energy: -492.777 Base-Backbone interact. energy: -0.436 local terms energy: -491.934154 where: bonds (distance) C4'-P energy: -89.723 bonds (distance) P-C4' energy: -93.072 flat angles C4'-P-C4' energy: -117.327 flat angles P-C4'-P energy: -75.425 tors. eta vs tors. theta energy: -116.386 Dist. restrs. and SS energy: 24.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1531.508423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.508423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.145703 (E_RNA) where: Base-Base interactions energy: -1080.752 where: short stacking energy: -420.196 Base-Backbone interact. energy: 0.273 local terms energy: -479.666800 where: bonds (distance) C4'-P energy: -97.264 bonds (distance) P-C4' energy: -107.426 flat angles C4'-P-C4' energy: -120.428 flat angles P-C4'-P energy: -41.347 tors. eta vs tors. theta energy: -113.202 Dist. restrs. and SS energy: 28.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1358.604121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.604121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.764219 (E_RNA) where: Base-Base interactions energy: -948.505 where: short stacking energy: -380.972 Base-Backbone interact. energy: 0.407 local terms energy: -448.666442 where: bonds (distance) C4'-P energy: -85.939 bonds (distance) P-C4' energy: -92.393 flat angles C4'-P-C4' energy: -100.269 flat angles P-C4'-P energy: -75.747 tors. eta vs tors. theta energy: -94.319 Dist. restrs. and SS energy: 38.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -2222.131759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.131759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.755440 (E_RNA) where: Base-Base interactions energy: -1558.119 where: short stacking energy: -630.911 Base-Backbone interact. energy: -2.022 local terms energy: -673.614581 where: bonds (distance) C4'-P energy: -126.758 bonds (distance) P-C4' energy: -125.304 flat angles C4'-P-C4' energy: -145.931 flat angles P-C4'-P energy: -94.553 tors. eta vs tors. theta energy: -181.068 Dist. restrs. and SS energy: 11.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -2191.123296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.123296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.757765 (E_RNA) where: Base-Base interactions energy: -1532.149 where: short stacking energy: -630.208 Base-Backbone interact. energy: -0.076 local terms energy: -667.533317 where: bonds (distance) C4'-P energy: -116.095 bonds (distance) P-C4' energy: -125.098 flat angles C4'-P-C4' energy: -143.289 flat angles P-C4'-P energy: -108.082 tors. eta vs tors. theta energy: -174.969 Dist. restrs. and SS energy: 8.634 (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: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -2037.439351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.439351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.436668 (E_RNA) where: Base-Base interactions energy: -1433.854 where: short stacking energy: -568.734 Base-Backbone interact. energy: -1.870 local terms energy: -621.712979 where: bonds (distance) C4'-P energy: -116.329 bonds (distance) P-C4' energy: -100.805 flat angles C4'-P-C4' energy: -136.572 flat angles P-C4'-P energy: -94.589 tors. eta vs tors. theta energy: -173.418 Dist. restrs. and SS energy: 19.997 (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: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -2028.761961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.761961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.875743 (E_RNA) where: Base-Base interactions energy: -1421.398 where: short stacking energy: -582.783 Base-Backbone interact. energy: -2.456 local terms energy: -628.021831 where: bonds (distance) C4'-P energy: -117.377 bonds (distance) P-C4' energy: -118.852 flat angles C4'-P-C4' energy: -143.684 flat angles P-C4'-P energy: -80.387 tors. eta vs tors. theta energy: -167.721 Dist. restrs. and SS energy: 23.114 (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: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1989.862915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.862915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.263215 (E_RNA) where: Base-Base interactions energy: -1393.314 where: short stacking energy: -566.229 Base-Backbone interact. energy: 1.152 local terms energy: -612.101264 where: bonds (distance) C4'-P energy: -110.690 bonds (distance) P-C4' energy: -103.928 flat angles C4'-P-C4' energy: -137.763 flat angles P-C4'-P energy: -88.330 tors. eta vs tors. theta energy: -171.391 Dist. restrs. and SS energy: 14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1791.322698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.322698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.382820 (E_RNA) where: Base-Base interactions energy: -1245.039 where: short stacking energy: -505.521 Base-Backbone interact. energy: 3.549 local terms energy: -562.893022 where: bonds (distance) C4'-P energy: -116.921 bonds (distance) P-C4' energy: -89.101 flat angles C4'-P-C4' energy: -136.451 flat angles P-C4'-P energy: -81.672 tors. eta vs tors. theta energy: -138.749 Dist. restrs. and SS energy: 13.060 (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: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1730.139273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.139273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.439341 (E_RNA) where: Base-Base interactions energy: -1230.572 where: short stacking energy: -479.805 Base-Backbone interact. energy: 0.203 local terms energy: -513.070612 where: bonds (distance) C4'-P energy: -98.469 bonds (distance) P-C4' energy: -104.398 flat angles C4'-P-C4' energy: -103.684 flat angles P-C4'-P energy: -79.536 tors. eta vs tors. theta energy: -126.984 Dist. restrs. and SS energy: 13.300 (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: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1701.730995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.730995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.590632 (E_RNA) where: Base-Base interactions energy: -1198.934 where: short stacking energy: -468.574 Base-Backbone interact. energy: -1.255 local terms energy: -515.401835 where: bonds (distance) C4'-P energy: -98.347 bonds (distance) P-C4' energy: -98.955 flat angles C4'-P-C4' energy: -121.853 flat angles P-C4'-P energy: -74.766 tors. eta vs tors. theta energy: -121.481 Dist. restrs. and SS energy: 13.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1503.903553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.903553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.858237 (E_RNA) where: Base-Base interactions energy: -1068.438 where: short stacking energy: -427.647 Base-Backbone interact. energy: 0.058 local terms energy: -463.478583 where: bonds (distance) C4'-P energy: -93.199 bonds (distance) P-C4' energy: -94.636 flat angles C4'-P-C4' energy: -109.472 flat angles P-C4'-P energy: -65.252 tors. eta vs tors. theta energy: -100.920 Dist. restrs. and SS energy: 27.955 (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: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1388.923191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.923191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.848875 (E_RNA) where: Base-Base interactions energy: -977.446 where: short stacking energy: -406.485 Base-Backbone interact. energy: -1.342 local terms energy: -441.060863 where: bonds (distance) C4'-P energy: -89.681 bonds (distance) P-C4' energy: -108.147 flat angles C4'-P-C4' energy: -102.040 flat angles P-C4'-P energy: -58.829 tors. eta vs tors. theta energy: -82.364 Dist. restrs. and SS energy: 30.926 (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: 159 Temperature: 0.900000 Total energy: -2231.585201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.585201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.615227 (E_RNA) where: Base-Base interactions energy: -1556.017 where: short stacking energy: -624.321 Base-Backbone interact. energy: -1.708 local terms energy: -684.889894 where: bonds (distance) C4'-P energy: -116.291 bonds (distance) P-C4' energy: -140.454 flat angles C4'-P-C4' energy: -145.081 flat angles P-C4'-P energy: -100.028 tors. eta vs tors. theta energy: -183.035 Dist. restrs. and SS energy: 11.030 (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: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -2176.614091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.614091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.601142 (E_RNA) where: Base-Base interactions energy: -1550.970 where: short stacking energy: -639.343 Base-Backbone interact. energy: -1.436 local terms energy: -635.195074 where: bonds (distance) C4'-P energy: -106.481 bonds (distance) P-C4' energy: -117.706 flat angles C4'-P-C4' energy: -139.643 flat angles P-C4'-P energy: -99.830 tors. eta vs tors. theta energy: -171.534 Dist. restrs. and SS energy: 10.987 (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: 159 Temperature: 1.000000 Total energy: -2080.315611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.315611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.686013 (E_RNA) where: Base-Base interactions energy: -1440.934 where: short stacking energy: -586.380 Base-Backbone interact. energy: -0.131 local terms energy: -664.620890 where: bonds (distance) C4'-P energy: -117.568 bonds (distance) P-C4' energy: -123.203 flat angles C4'-P-C4' energy: -147.775 flat angles P-C4'-P energy: -92.264 tors. eta vs tors. theta energy: -183.811 Dist. restrs. and SS energy: 25.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -2035.016736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.016736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.249816 (E_RNA) where: Base-Base interactions energy: -1441.510 where: short stacking energy: -582.440 Base-Backbone interact. energy: -3.857 local terms energy: -608.882155 where: bonds (distance) C4'-P energy: -116.452 bonds (distance) P-C4' energy: -113.957 flat angles C4'-P-C4' energy: -140.854 flat angles P-C4'-P energy: -67.109 tors. eta vs tors. theta energy: -170.509 Dist. restrs. and SS energy: 19.233 (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: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1958.602189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.602189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.443735 (E_RNA) where: Base-Base interactions energy: -1374.070 where: short stacking energy: -531.693 Base-Backbone interact. energy: -6.195 local terms energy: -595.179437 where: bonds (distance) C4'-P energy: -94.526 bonds (distance) P-C4' energy: -119.871 flat angles C4'-P-C4' energy: -128.911 flat angles P-C4'-P energy: -77.328 tors. eta vs tors. theta energy: -174.543 Dist. restrs. and SS energy: 16.842 (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: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1798.989766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.989766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.227141 (E_RNA) where: Base-Base interactions energy: -1275.085 where: short stacking energy: -513.526 Base-Backbone interact. energy: 3.511 local terms energy: -546.652878 where: bonds (distance) C4'-P energy: -99.760 bonds (distance) P-C4' energy: -107.715 flat angles C4'-P-C4' energy: -116.049 flat angles P-C4'-P energy: -68.541 tors. eta vs tors. theta energy: -154.588 Dist. restrs. and SS energy: 19.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1729.402447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.402447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.407151 (E_RNA) where: Base-Base interactions energy: -1241.429 where: short stacking energy: -461.921 Base-Backbone interact. energy: -1.525 local terms energy: -503.452555 where: bonds (distance) C4'-P energy: -82.369 bonds (distance) P-C4' energy: -110.848 flat angles C4'-P-C4' energy: -116.523 flat angles P-C4'-P energy: -72.315 tors. eta vs tors. theta energy: -121.398 Dist. restrs. and SS energy: 17.005 (S_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: 159 Temperature: 1.250000 Total energy: -1700.421496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.421496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.132108 (E_RNA) where: Base-Base interactions energy: -1223.192 where: short stacking energy: -488.469 Base-Backbone interact. energy: -3.612 local terms energy: -496.328423 where: bonds (distance) C4'-P energy: -93.365 bonds (distance) P-C4' energy: -99.741 flat angles C4'-P-C4' energy: -105.887 flat angles P-C4'-P energy: -68.454 tors. eta vs tors. theta energy: -128.882 Dist. restrs. and SS energy: 22.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1513.035593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.035593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.965561 (E_RNA) where: Base-Base interactions energy: -1041.024 where: short stacking energy: -401.064 Base-Backbone interact. energy: 3.514 local terms energy: -506.454633 where: bonds (distance) C4'-P energy: -107.946 bonds (distance) P-C4' energy: -116.107 flat angles C4'-P-C4' energy: -103.470 flat angles P-C4'-P energy: -77.672 tors. eta vs tors. theta energy: -101.260 Dist. restrs. and SS energy: 30.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1406.635459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.635459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.296293 (E_RNA) where: Base-Base interactions energy: -1026.795 where: short stacking energy: -379.070 Base-Backbone interact. energy: 2.768 local terms energy: -421.269369 where: bonds (distance) C4'-P energy: -93.847 bonds (distance) P-C4' energy: -77.920 flat angles C4'-P-C4' energy: -102.126 flat angles P-C4'-P energy: -55.931 tors. eta vs tors. theta energy: -91.445 Dist. restrs. and SS energy: 38.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -2237.104872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.104872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.354563 (E_RNA) where: Base-Base interactions energy: -1553.559 where: short stacking energy: -653.837 Base-Backbone interact. energy: -3.102 local terms energy: -691.693365 where: bonds (distance) C4'-P energy: -137.344 bonds (distance) P-C4' energy: -139.429 flat angles C4'-P-C4' energy: -139.963 flat angles P-C4'-P energy: -88.177 tors. eta vs tors. theta energy: -186.781 Dist. restrs. and SS energy: 11.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -2144.520148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.520148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.673318 (E_RNA) where: Base-Base interactions energy: -1527.280 where: short stacking energy: -630.500 Base-Backbone interact. energy: 2.978 local terms energy: -631.371818 where: bonds (distance) C4'-P energy: -114.101 bonds (distance) P-C4' energy: -113.464 flat angles C4'-P-C4' energy: -133.442 flat angles P-C4'-P energy: -89.797 tors. eta vs tors. theta energy: -180.567 Dist. restrs. and SS energy: 11.153 (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: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -2075.693772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.693772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.311714 (E_RNA) where: Base-Base interactions energy: -1482.797 where: short stacking energy: -581.223 Base-Backbone interact. energy: -5.550 local terms energy: -607.964665 where: bonds (distance) C4'-P energy: -119.111 bonds (distance) P-C4' energy: -121.177 flat angles C4'-P-C4' energy: -131.921 flat angles P-C4'-P energy: -79.589 tors. eta vs tors. theta energy: -156.166 Dist. restrs. and SS energy: 20.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1997.233956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.233956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.137501 (E_RNA) where: Base-Base interactions energy: -1407.752 where: short stacking energy: -592.329 Base-Backbone interact. energy: 0.573 local terms energy: -613.957972 where: bonds (distance) C4'-P energy: -120.076 bonds (distance) P-C4' energy: -108.875 flat angles C4'-P-C4' energy: -129.185 flat angles P-C4'-P energy: -80.742 tors. eta vs tors. theta energy: -175.081 Dist. restrs. and SS energy: 23.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1929.025553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.025553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.104864 (E_RNA) where: Base-Base interactions energy: -1383.660 where: short stacking energy: -571.604 Base-Backbone interact. energy: -1.938 local terms energy: -557.506585 where: bonds (distance) C4'-P energy: -97.397 bonds (distance) P-C4' energy: -113.886 flat angles C4'-P-C4' energy: -120.257 flat angles P-C4'-P energy: -71.857 tors. eta vs tors. theta energy: -154.110 Dist. restrs. and SS energy: 14.079 (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: 160 Temperature: 1.150000 Total energy: -1829.284267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.284267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.596055 (E_RNA) where: Base-Base interactions energy: -1278.808 where: short stacking energy: -513.691 Base-Backbone interact. energy: 0.646 local terms energy: -574.433674 where: bonds (distance) C4'-P energy: -103.730 bonds (distance) P-C4' energy: -117.346 flat angles C4'-P-C4' energy: -126.913 flat angles P-C4'-P energy: -80.225 tors. eta vs tors. theta energy: -146.220 Dist. restrs. and SS energy: 23.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1818.552499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.552499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.838896 (E_RNA) where: Base-Base interactions energy: -1276.466 where: short stacking energy: -501.359 Base-Backbone interact. energy: 2.479 local terms energy: -555.852365 where: bonds (distance) C4'-P energy: -103.640 bonds (distance) P-C4' energy: -108.923 flat angles C4'-P-C4' energy: -130.369 flat angles P-C4'-P energy: -74.261 tors. eta vs tors. theta energy: -138.658 Dist. restrs. and SS energy: 11.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1652.586674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.586674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.266534 (E_RNA) where: Base-Base interactions energy: -1164.846 where: short stacking energy: -472.868 Base-Backbone interact. energy: -1.711 local terms energy: -503.709655 where: bonds (distance) C4'-P energy: -98.520 bonds (distance) P-C4' energy: -102.348 flat angles C4'-P-C4' energy: -116.433 flat angles P-C4'-P energy: -59.016 tors. eta vs tors. theta energy: -127.392 Dist. restrs. and SS energy: 17.680 (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: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1521.055813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.055813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.729347 (E_RNA) where: Base-Base interactions energy: -1067.237 where: short stacking energy: -420.111 Base-Backbone interact. energy: -0.314 local terms energy: -473.178805 where: bonds (distance) C4'-P energy: -77.886 bonds (distance) P-C4' energy: -114.640 flat angles C4'-P-C4' energy: -99.928 flat angles P-C4'-P energy: -63.512 tors. eta vs tors. theta energy: -117.212 Dist. restrs. and SS energy: 19.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1358.495637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.495637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.056887 (E_RNA) where: Base-Base interactions energy: -977.470 where: short stacking energy: -380.621 Base-Backbone interact. energy: 0.431 local terms energy: -420.017881 where: bonds (distance) C4'-P energy: -75.385 bonds (distance) P-C4' energy: -95.520 flat angles C4'-P-C4' energy: -103.464 flat angles P-C4'-P energy: -60.301 tors. eta vs tors. theta energy: -85.348 Dist. restrs. and SS energy: 38.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -2196.289898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.289898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.035856 (E_RNA) where: Base-Base interactions energy: -1545.158 where: short stacking energy: -642.009 Base-Backbone interact. energy: -2.503 local terms energy: -659.375222 where: bonds (distance) C4'-P energy: -122.159 bonds (distance) P-C4' energy: -133.588 flat angles C4'-P-C4' energy: -141.183 flat angles P-C4'-P energy: -85.164 tors. eta vs tors. theta energy: -177.282 Dist. restrs. and SS energy: 10.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -2136.026337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.026337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.651482 (E_RNA) where: Base-Base interactions energy: -1486.142 where: short stacking energy: -614.428 Base-Backbone interact. energy: -4.763 local terms energy: -656.746929 where: bonds (distance) C4'-P energy: -120.418 bonds (distance) P-C4' energy: -122.083 flat angles C4'-P-C4' energy: -141.810 flat angles P-C4'-P energy: -101.100 tors. eta vs tors. theta energy: -171.337 Dist. restrs. and SS energy: 11.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -2085.672828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.672828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.350561 (E_RNA) where: Base-Base interactions energy: -1486.478 where: short stacking energy: -587.451 Base-Backbone interact. energy: -2.199 local terms energy: -616.673458 where: bonds (distance) C4'-P energy: -123.733 bonds (distance) P-C4' energy: -125.312 flat angles C4'-P-C4' energy: -125.802 flat angles P-C4'-P energy: -80.232 tors. eta vs tors. theta energy: -161.594 Dist. restrs. and SS energy: 19.678 (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: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1998.173243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.173243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.720685 (E_RNA) where: Base-Base interactions energy: -1419.606 where: short stacking energy: -588.833 Base-Backbone interact. energy: -2.407 local terms energy: -600.708344 where: bonds (distance) C4'-P energy: -112.643 bonds (distance) P-C4' energy: -119.934 flat angles C4'-P-C4' energy: -115.075 flat angles P-C4'-P energy: -87.929 tors. eta vs tors. theta energy: -165.127 Dist. restrs. and SS energy: 24.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1948.011759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.011759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.312725 (E_RNA) where: Base-Base interactions energy: -1373.477 where: short stacking energy: -547.735 Base-Backbone interact. energy: -3.894 local terms energy: -582.942238 where: bonds (distance) C4'-P energy: -101.361 bonds (distance) P-C4' energy: -120.832 flat angles C4'-P-C4' energy: -133.832 flat angles P-C4'-P energy: -70.294 tors. eta vs tors. theta energy: -156.623 Dist. restrs. and SS energy: 12.301 (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: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1846.052707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.052707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.346163 (E_RNA) where: Base-Base interactions energy: -1289.562 where: short stacking energy: -548.141 Base-Backbone interact. energy: 0.948 local terms energy: -580.731401 where: bonds (distance) C4'-P energy: -108.209 bonds (distance) P-C4' energy: -117.606 flat angles C4'-P-C4' energy: -134.114 flat angles P-C4'-P energy: -66.495 tors. eta vs tors. theta energy: -154.307 Dist. restrs. and SS energy: 23.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1765.706840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.706840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.380553 (E_RNA) where: Base-Base interactions energy: -1278.459 where: short stacking energy: -499.333 Base-Backbone interact. energy: 0.080 local terms energy: -502.001773 where: bonds (distance) C4'-P energy: -94.488 bonds (distance) P-C4' energy: -92.436 flat angles C4'-P-C4' energy: -119.348 flat angles P-C4'-P energy: -60.787 tors. eta vs tors. theta energy: -134.943 Dist. restrs. and SS energy: 14.674 (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: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1627.745436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.745436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.890614 (E_RNA) where: Base-Base interactions energy: -1159.089 where: short stacking energy: -464.092 Base-Backbone interact. energy: 1.444 local terms energy: -489.246424 where: bonds (distance) C4'-P energy: -83.921 bonds (distance) P-C4' energy: -104.093 flat angles C4'-P-C4' energy: -99.611 flat angles P-C4'-P energy: -79.333 tors. eta vs tors. theta energy: -122.289 Dist. restrs. and SS energy: 19.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1539.823992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.823992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.391680 (E_RNA) where: Base-Base interactions energy: -1075.727 where: short stacking energy: -428.402 Base-Backbone interact. energy: -0.763 local terms energy: -493.901130 where: bonds (distance) C4'-P energy: -80.479 bonds (distance) P-C4' energy: -102.531 flat angles C4'-P-C4' energy: -117.863 flat angles P-C4'-P energy: -79.328 tors. eta vs tors. theta energy: -113.700 Dist. restrs. and SS energy: 30.568 (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: 161 Temperature: 1.350000 Total energy: -1408.688725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.688725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.888620 (E_RNA) where: Base-Base interactions energy: -968.666 where: short stacking energy: -396.626 Base-Backbone interact. energy: 2.076 local terms energy: -474.298433 where: bonds (distance) C4'-P energy: -101.297 bonds (distance) P-C4' energy: -109.786 flat angles C4'-P-C4' energy: -88.766 flat angles P-C4'-P energy: -66.852 tors. eta vs tors. theta energy: -107.598 Dist. restrs. and SS energy: 32.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -2176.501672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.501672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.195717 (E_RNA) where: Base-Base interactions energy: -1551.644 where: short stacking energy: -622.155 Base-Backbone interact. energy: 2.766 local terms energy: -637.318422 where: bonds (distance) C4'-P energy: -112.834 bonds (distance) P-C4' energy: -130.178 flat angles C4'-P-C4' energy: -133.856 flat angles P-C4'-P energy: -86.406 tors. eta vs tors. theta energy: -174.044 Dist. restrs. and SS energy: 9.694 (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: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -2168.622887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.622887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.789010 (E_RNA) where: Base-Base interactions energy: -1529.638 where: short stacking energy: -612.558 Base-Backbone interact. energy: -1.262 local terms energy: -647.888886 where: bonds (distance) C4'-P energy: -114.705 bonds (distance) P-C4' energy: -128.030 flat angles C4'-P-C4' energy: -133.628 flat angles P-C4'-P energy: -96.510 tors. eta vs tors. theta energy: -175.016 Dist. restrs. and SS energy: 10.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -2092.486112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.486112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.216688 (E_RNA) where: Base-Base interactions energy: -1458.367 where: short stacking energy: -591.785 Base-Backbone interact. energy: -3.113 local terms energy: -651.736099 where: bonds (distance) C4'-P energy: -120.590 bonds (distance) P-C4' energy: -132.041 flat angles C4'-P-C4' energy: -138.942 flat angles P-C4'-P energy: -88.011 tors. eta vs tors. theta energy: -172.152 Dist. restrs. and SS energy: 20.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1998.237048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.237048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.149606 (E_RNA) where: Base-Base interactions energy: -1388.787 where: short stacking energy: -563.682 Base-Backbone interact. energy: -4.142 local terms energy: -632.220283 where: bonds (distance) C4'-P energy: -124.452 bonds (distance) P-C4' energy: -120.153 flat angles C4'-P-C4' energy: -123.841 flat angles P-C4'-P energy: -87.429 tors. eta vs tors. theta energy: -176.346 Dist. restrs. and SS energy: 26.913 (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: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1943.770654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.770654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.110820 (E_RNA) where: Base-Base interactions energy: -1382.935 where: short stacking energy: -554.330 Base-Backbone interact. energy: -4.058 local terms energy: -573.116933 where: bonds (distance) C4'-P energy: -108.511 bonds (distance) P-C4' energy: -92.970 flat angles C4'-P-C4' energy: -136.052 flat angles P-C4'-P energy: -81.781 tors. eta vs tors. theta energy: -153.804 Dist. restrs. and SS energy: 16.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1793.492080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.492080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.387597 (E_RNA) where: Base-Base interactions energy: -1271.082 where: short stacking energy: -539.376 Base-Backbone interact. energy: -0.800 local terms energy: -538.505810 where: bonds (distance) C4'-P energy: -92.648 bonds (distance) P-C4' energy: -108.646 flat angles C4'-P-C4' energy: -121.355 flat angles P-C4'-P energy: -66.845 tors. eta vs tors. theta energy: -149.011 Dist. restrs. and SS energy: 16.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1736.094023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.094023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.796214 (E_RNA) where: Base-Base interactions energy: -1232.367 where: short stacking energy: -489.521 Base-Backbone interact. energy: -2.009 local terms energy: -516.419964 where: bonds (distance) C4'-P energy: -109.699 bonds (distance) P-C4' energy: -94.920 flat angles C4'-P-C4' energy: -112.265 flat angles P-C4'-P energy: -76.398 tors. eta vs tors. theta energy: -123.138 Dist. restrs. and SS energy: 14.702 (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: 162 Temperature: 1.250000 Total energy: -1668.103285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.103285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.317171 (E_RNA) where: Base-Base interactions energy: -1151.943 where: short stacking energy: -476.981 Base-Backbone interact. energy: -1.620 local terms energy: -537.753575 where: bonds (distance) C4'-P energy: -102.943 bonds (distance) P-C4' energy: -101.275 flat angles C4'-P-C4' energy: -124.161 flat angles P-C4'-P energy: -86.159 tors. eta vs tors. theta energy: -123.215 Dist. restrs. and SS energy: 23.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1476.617384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.617384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.230189 (E_RNA) where: Base-Base interactions energy: -1050.173 where: short stacking energy: -420.986 Base-Backbone interact. energy: 1.971 local terms energy: -462.028472 where: bonds (distance) C4'-P energy: -104.433 bonds (distance) P-C4' energy: -97.602 flat angles C4'-P-C4' energy: -97.393 flat angles P-C4'-P energy: -63.369 tors. eta vs tors. theta energy: -99.231 Dist. restrs. and SS energy: 33.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1401.616938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.616938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.904557 (E_RNA) where: Base-Base interactions energy: -1006.720 where: short stacking energy: -379.328 Base-Backbone interact. energy: 1.352 local terms energy: -432.537098 where: bonds (distance) C4'-P energy: -81.032 bonds (distance) P-C4' energy: -102.683 flat angles C4'-P-C4' energy: -108.548 flat angles P-C4'-P energy: -49.191 tors. eta vs tors. theta energy: -91.084 Dist. restrs. and SS energy: 36.288 (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: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -2208.085190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.085190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.243872 (E_RNA) where: Base-Base interactions energy: -1541.557 where: short stacking energy: -621.516 Base-Backbone interact. energy: -1.949 local terms energy: -674.738586 where: bonds (distance) C4'-P energy: -129.350 bonds (distance) P-C4' energy: -126.818 flat angles C4'-P-C4' energy: -149.785 flat angles P-C4'-P energy: -89.965 tors. eta vs tors. theta energy: -178.821 Dist. restrs. and SS energy: 10.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -2177.337172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.337172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.221755 (E_RNA) where: Base-Base interactions energy: -1543.469 where: short stacking energy: -616.361 Base-Backbone interact. energy: 1.848 local terms energy: -645.601105 where: bonds (distance) C4'-P energy: -120.101 bonds (distance) P-C4' energy: -101.102 flat angles C4'-P-C4' energy: -146.500 flat angles P-C4'-P energy: -90.158 tors. eta vs tors. theta energy: -187.740 Dist. restrs. and SS energy: 9.885 (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: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -2060.347451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.347451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.615764 (E_RNA) where: Base-Base interactions energy: -1456.229 where: short stacking energy: -595.320 Base-Backbone interact. energy: -3.757 local terms energy: -620.629914 where: bonds (distance) C4'-P energy: -116.380 bonds (distance) P-C4' energy: -125.000 flat angles C4'-P-C4' energy: -136.317 flat angles P-C4'-P energy: -81.104 tors. eta vs tors. theta energy: -161.829 Dist. restrs. and SS energy: 20.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -2027.270302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.270302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.172003 (E_RNA) where: Base-Base interactions energy: -1431.821 where: short stacking energy: -590.791 Base-Backbone interact. energy: -4.487 local terms energy: -613.864241 where: bonds (distance) C4'-P energy: -123.842 bonds (distance) P-C4' energy: -108.753 flat angles C4'-P-C4' energy: -135.920 flat angles P-C4'-P energy: -79.661 tors. eta vs tors. theta energy: -165.688 Dist. restrs. and SS energy: 22.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1981.221143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.221143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.519605 (E_RNA) where: Base-Base interactions energy: -1396.248 where: short stacking energy: -549.002 Base-Backbone interact. energy: -1.070 local terms energy: -597.200811 where: bonds (distance) C4'-P energy: -113.477 bonds (distance) P-C4' energy: -111.338 flat angles C4'-P-C4' energy: -119.618 flat angles P-C4'-P energy: -91.443 tors. eta vs tors. theta energy: -161.325 Dist. restrs. and SS energy: 13.298 (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: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1807.317333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.317333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.709600 (E_RNA) where: Base-Base interactions energy: -1278.481 where: short stacking energy: -483.454 Base-Backbone interact. energy: -4.232 local terms energy: -531.996949 where: bonds (distance) C4'-P energy: -112.818 bonds (distance) P-C4' energy: -120.552 flat angles C4'-P-C4' energy: -105.145 flat angles P-C4'-P energy: -76.063 tors. eta vs tors. theta energy: -117.419 Dist. restrs. and SS energy: 7.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1720.502638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.502638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.554836 (E_RNA) where: Base-Base interactions energy: -1178.605 where: short stacking energy: -488.465 Base-Backbone interact. energy: 3.051 local terms energy: -568.001048 where: bonds (distance) C4'-P energy: -101.126 bonds (distance) P-C4' energy: -110.334 flat angles C4'-P-C4' energy: -127.736 flat angles P-C4'-P energy: -92.296 tors. eta vs tors. theta energy: -136.509 Dist. restrs. and SS energy: 23.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1666.746429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.746429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.558519 (E_RNA) where: Base-Base interactions energy: -1199.282 where: short stacking energy: -478.914 Base-Backbone interact. energy: -2.382 local terms energy: -477.894416 where: bonds (distance) C4'-P energy: -78.854 bonds (distance) P-C4' energy: -91.059 flat angles C4'-P-C4' energy: -110.135 flat angles P-C4'-P energy: -69.179 tors. eta vs tors. theta energy: -128.666 Dist. restrs. and SS energy: 12.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1466.183289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.183289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.814038 (E_RNA) where: Base-Base interactions energy: -1053.753 where: short stacking energy: -413.901 Base-Backbone interact. energy: -1.244 local terms energy: -446.817005 where: bonds (distance) C4'-P energy: -94.235 bonds (distance) P-C4' energy: -99.868 flat angles C4'-P-C4' energy: -103.082 flat angles P-C4'-P energy: -52.333 tors. eta vs tors. theta energy: -97.299 Dist. restrs. and SS energy: 35.631 (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: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1394.044209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.044209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.085376 (E_RNA) where: Base-Base interactions energy: -964.113 where: short stacking energy: -377.963 Base-Backbone interact. energy: -0.334 local terms energy: -475.638829 where: bonds (distance) C4'-P energy: -99.247 bonds (distance) P-C4' energy: -120.434 flat angles C4'-P-C4' energy: -98.225 flat angles P-C4'-P energy: -71.821 tors. eta vs tors. theta energy: -85.910 Dist. restrs. and SS energy: 46.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -2220.925247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.925247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.277488 (E_RNA) where: Base-Base interactions energy: -1574.357 where: short stacking energy: -651.562 Base-Backbone interact. energy: -2.954 local terms energy: -654.966663 where: bonds (distance) C4'-P energy: -116.293 bonds (distance) P-C4' energy: -125.092 flat angles C4'-P-C4' energy: -131.897 flat angles P-C4'-P energy: -97.951 tors. eta vs tors. theta energy: -183.733 Dist. restrs. and SS energy: 11.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -2176.207925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.207925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.340217 (E_RNA) where: Base-Base interactions energy: -1526.656 where: short stacking energy: -637.504 Base-Backbone interact. energy: -0.994 local terms energy: -662.689879 where: bonds (distance) C4'-P energy: -118.316 bonds (distance) P-C4' energy: -126.565 flat angles C4'-P-C4' energy: -138.579 flat angles P-C4'-P energy: -94.374 tors. eta vs tors. theta energy: -184.856 Dist. restrs. and SS energy: 14.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -2090.567266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.567266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.262868 (E_RNA) where: Base-Base interactions energy: -1482.797 where: short stacking energy: -589.950 Base-Backbone interact. energy: -2.026 local terms energy: -623.439749 where: bonds (distance) C4'-P energy: -122.030 bonds (distance) P-C4' energy: -119.500 flat angles C4'-P-C4' energy: -126.450 flat angles P-C4'-P energy: -91.402 tors. eta vs tors. theta energy: -164.058 Dist. restrs. and SS energy: 17.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -2008.726649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.726649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.069544 (E_RNA) where: Base-Base interactions energy: -1414.353 where: short stacking energy: -595.722 Base-Backbone interact. energy: -1.578 local terms energy: -617.139249 where: bonds (distance) C4'-P energy: -119.363 bonds (distance) P-C4' energy: -116.909 flat angles C4'-P-C4' energy: -132.814 flat angles P-C4'-P energy: -81.133 tors. eta vs tors. theta energy: -166.920 Dist. restrs. and SS energy: 24.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1984.018557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.018557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.269168 (E_RNA) where: Base-Base interactions energy: -1413.221 where: short stacking energy: -550.887 Base-Backbone interact. energy: 0.895 local terms energy: -585.944032 where: bonds (distance) C4'-P energy: -104.310 bonds (distance) P-C4' energy: -120.480 flat angles C4'-P-C4' energy: -116.662 flat angles P-C4'-P energy: -84.917 tors. eta vs tors. theta energy: -159.575 Dist. restrs. and SS energy: 14.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1841.808093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.808093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.433496 (E_RNA) where: Base-Base interactions energy: -1311.197 where: short stacking energy: -487.222 Base-Backbone interact. energy: -2.428 local terms energy: -538.808650 where: bonds (distance) C4'-P energy: -117.436 bonds (distance) P-C4' energy: -105.057 flat angles C4'-P-C4' energy: -117.451 flat angles P-C4'-P energy: -79.767 tors. eta vs tors. theta energy: -119.097 Dist. restrs. and SS energy: 10.625 (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: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1756.999910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.999910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.488702 (E_RNA) where: Base-Base interactions energy: -1233.303 where: short stacking energy: -495.043 Base-Backbone interact. energy: 0.187 local terms energy: -539.372744 where: bonds (distance) C4'-P energy: -104.819 bonds (distance) P-C4' energy: -97.483 flat angles C4'-P-C4' energy: -122.999 flat angles P-C4'-P energy: -64.830 tors. eta vs tors. theta energy: -149.243 Dist. restrs. and SS energy: 15.489 (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: 164 Temperature: 1.250000 Total energy: -1707.062859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.062859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.112218 (E_RNA) where: Base-Base interactions energy: -1184.867 where: short stacking energy: -449.218 Base-Backbone interact. energy: -1.338 local terms energy: -532.906778 where: bonds (distance) C4'-P energy: -102.546 bonds (distance) P-C4' energy: -102.742 flat angles C4'-P-C4' energy: -124.262 flat angles P-C4'-P energy: -73.662 tors. eta vs tors. theta energy: -129.695 Dist. restrs. and SS energy: 12.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1512.609891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.609891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.451116 (E_RNA) where: Base-Base interactions energy: -1077.213 where: short stacking energy: -421.184 Base-Backbone interact. energy: 2.425 local terms energy: -467.663292 where: bonds (distance) C4'-P energy: -90.354 bonds (distance) P-C4' energy: -103.664 flat angles C4'-P-C4' energy: -111.214 flat angles P-C4'-P energy: -57.679 tors. eta vs tors. theta energy: -104.753 Dist. restrs. and SS energy: 29.841 (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: 164 Temperature: 1.350000 Total energy: -1482.511686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.511686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.500403 (E_RNA) where: Base-Base interactions energy: -1040.766 where: short stacking energy: -417.598 Base-Backbone interact. energy: -0.222 local terms energy: -475.512463 where: bonds (distance) C4'-P energy: -83.268 bonds (distance) P-C4' energy: -95.941 flat angles C4'-P-C4' energy: -107.105 flat angles P-C4'-P energy: -90.152 tors. eta vs tors. theta energy: -99.046 Dist. restrs. and SS energy: 33.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -2245.226325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.226325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.099556 (E_RNA) where: Base-Base interactions energy: -1586.724 where: short stacking energy: -626.135 Base-Backbone interact. energy: 0.293 local terms energy: -668.668026 where: bonds (distance) C4'-P energy: -124.355 bonds (distance) P-C4' energy: -125.053 flat angles C4'-P-C4' energy: -150.712 flat angles P-C4'-P energy: -94.649 tors. eta vs tors. theta energy: -173.898 Dist. restrs. and SS energy: 9.873 (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: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -2118.005847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.005847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.049237 (E_RNA) where: Base-Base interactions energy: -1480.468 where: short stacking energy: -617.533 Base-Backbone interact. energy: 0.750 local terms energy: -657.331066 where: bonds (distance) C4'-P energy: -123.318 bonds (distance) P-C4' energy: -133.818 flat angles C4'-P-C4' energy: -142.828 flat angles P-C4'-P energy: -84.065 tors. eta vs tors. theta energy: -173.302 Dist. restrs. and SS energy: 19.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -2098.038814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.038814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.913295 (E_RNA) where: Base-Base interactions energy: -1497.810 where: short stacking energy: -614.022 Base-Backbone interact. energy: -0.134 local terms energy: -612.969154 where: bonds (distance) C4'-P energy: -99.691 bonds (distance) P-C4' energy: -126.387 flat angles C4'-P-C4' energy: -140.421 flat angles P-C4'-P energy: -73.176 tors. eta vs tors. theta energy: -173.294 Dist. restrs. and SS energy: 12.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -2002.138122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.138122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.632971 (E_RNA) where: Base-Base interactions energy: -1419.001 where: short stacking energy: -576.483 Base-Backbone interact. energy: -0.096 local terms energy: -607.535573 where: bonds (distance) C4'-P energy: -119.226 bonds (distance) P-C4' energy: -108.955 flat angles C4'-P-C4' energy: -126.719 flat angles P-C4'-P energy: -82.067 tors. eta vs tors. theta energy: -170.568 Dist. restrs. and SS energy: 24.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1956.295425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.295425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.958622 (E_RNA) where: Base-Base interactions energy: -1381.405 where: short stacking energy: -543.370 Base-Backbone interact. energy: -2.821 local terms energy: -582.732672 where: bonds (distance) C4'-P energy: -108.707 bonds (distance) P-C4' energy: -107.330 flat angles C4'-P-C4' energy: -122.949 flat angles P-C4'-P energy: -88.058 tors. eta vs tors. theta energy: -155.688 Dist. restrs. and SS energy: 10.663 (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: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1878.546634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.546634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.164491 (E_RNA) where: Base-Base interactions energy: -1321.891 where: short stacking energy: -485.609 Base-Backbone interact. energy: -0.189 local terms energy: -563.084392 where: bonds (distance) C4'-P energy: -112.306 bonds (distance) P-C4' energy: -124.229 flat angles C4'-P-C4' energy: -119.395 flat angles P-C4'-P energy: -70.969 tors. eta vs tors. theta energy: -136.185 Dist. restrs. and SS energy: 6.618 (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: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1768.890899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.890899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.990972 (E_RNA) where: Base-Base interactions energy: -1254.822 where: short stacking energy: -509.632 Base-Backbone interact. energy: -0.497 local terms energy: -529.672891 where: bonds (distance) C4'-P energy: -90.530 bonds (distance) P-C4' energy: -88.626 flat angles C4'-P-C4' energy: -120.406 flat angles P-C4'-P energy: -87.738 tors. eta vs tors. theta energy: -142.373 Dist. restrs. and SS energy: 16.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1604.025292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.025292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.761817 (E_RNA) where: Base-Base interactions energy: -1145.065 where: short stacking energy: -467.128 Base-Backbone interact. energy: 2.759 local terms energy: -495.456045 where: bonds (distance) C4'-P energy: -81.544 bonds (distance) P-C4' energy: -105.452 flat angles C4'-P-C4' energy: -105.955 flat angles P-C4'-P energy: -68.806 tors. eta vs tors. theta energy: -133.700 Dist. restrs. and SS energy: 33.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1563.342259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.342259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.039161 (E_RNA) where: Base-Base interactions energy: -1106.833 where: short stacking energy: -444.316 Base-Backbone interact. energy: -2.546 local terms energy: -473.660751 where: bonds (distance) C4'-P energy: -99.614 bonds (distance) P-C4' energy: -106.467 flat angles C4'-P-C4' energy: -107.505 flat angles P-C4'-P energy: -51.469 tors. eta vs tors. theta energy: -108.605 Dist. restrs. and SS energy: 19.697 (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: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1402.864429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.864429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.903163 (E_RNA) where: Base-Base interactions energy: -981.223 where: short stacking energy: -397.959 Base-Backbone interact. energy: -1.263 local terms energy: -444.417529 where: bonds (distance) C4'-P energy: -87.567 bonds (distance) P-C4' energy: -104.512 flat angles C4'-P-C4' energy: -101.481 flat angles P-C4'-P energy: -50.404 tors. eta vs tors. theta energy: -100.453 Dist. restrs. and SS energy: 24.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -2235.608289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.608289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.710635 (E_RNA) where: Base-Base interactions energy: -1568.948 where: short stacking energy: -635.055 Base-Backbone interact. energy: -2.376 local terms energy: -675.387339 where: bonds (distance) C4'-P energy: -127.855 bonds (distance) P-C4' energy: -133.359 flat angles C4'-P-C4' energy: -143.032 flat angles P-C4'-P energy: -86.128 tors. eta vs tors. theta energy: -185.013 Dist. restrs. and SS energy: 11.102 (S_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: 166 Temperature: 0.950000 Total energy: -2118.351175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.351175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.333553 (E_RNA) where: Base-Base interactions energy: -1484.499 where: short stacking energy: -603.913 Base-Backbone interact. energy: -0.882 local terms energy: -651.952313 where: bonds (distance) C4'-P energy: -123.318 bonds (distance) P-C4' energy: -115.078 flat angles C4'-P-C4' energy: -138.968 flat angles P-C4'-P energy: -106.914 tors. eta vs tors. theta energy: -167.675 Dist. restrs. and SS energy: 18.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -2104.824933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.824933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.205658 (E_RNA) where: Base-Base interactions energy: -1474.084 where: short stacking energy: -600.592 Base-Backbone interact. energy: -1.918 local terms energy: -640.203601 where: bonds (distance) C4'-P energy: -97.750 bonds (distance) P-C4' energy: -118.578 flat angles C4'-P-C4' energy: -144.406 flat angles P-C4'-P energy: -101.392 tors. eta vs tors. theta energy: -178.077 Dist. restrs. and SS energy: 11.381 (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: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -2032.895715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.895715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.007191 (E_RNA) where: Base-Base interactions energy: -1422.925 where: short stacking energy: -604.448 Base-Backbone interact. energy: -0.547 local terms energy: -638.534633 where: bonds (distance) C4'-P energy: -108.539 bonds (distance) P-C4' energy: -128.040 flat angles C4'-P-C4' energy: -129.939 flat angles P-C4'-P energy: -90.112 tors. eta vs tors. theta energy: -181.906 Dist. restrs. and SS energy: 29.111 (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: 166 Temperature: 1.100000 Total energy: -1956.137255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.137255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.440444 (E_RNA) where: Base-Base interactions energy: -1390.382 where: short stacking energy: -556.352 Base-Backbone interact. energy: -1.327 local terms energy: -576.731525 where: bonds (distance) C4'-P energy: -110.165 bonds (distance) P-C4' energy: -103.282 flat angles C4'-P-C4' energy: -124.725 flat angles P-C4'-P energy: -68.225 tors. eta vs tors. theta energy: -170.335 Dist. restrs. and SS energy: 12.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1859.709788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.709788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.953393 (E_RNA) where: Base-Base interactions energy: -1336.112 where: short stacking energy: -511.335 Base-Backbone interact. energy: -3.585 local terms energy: -532.256798 where: bonds (distance) C4'-P energy: -106.308 bonds (distance) P-C4' energy: -100.570 flat angles C4'-P-C4' energy: -111.136 flat angles P-C4'-P energy: -79.629 tors. eta vs tors. theta energy: -134.614 Dist. restrs. and SS energy: 12.244 (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: 166 Temperature: 1.200000 Total energy: -1814.107915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.107915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.750834 (E_RNA) where: Base-Base interactions energy: -1296.684 where: short stacking energy: -515.848 Base-Backbone interact. energy: -3.243 local terms energy: -535.823881 where: bonds (distance) C4'-P energy: -104.877 bonds (distance) P-C4' energy: -118.233 flat angles C4'-P-C4' energy: -116.756 flat angles P-C4'-P energy: -59.410 tors. eta vs tors. theta energy: -136.548 Dist. restrs. and SS energy: 21.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1592.566793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.566793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.607949 (E_RNA) where: Base-Base interactions energy: -1114.206 where: short stacking energy: -423.270 Base-Backbone interact. energy: 2.195 local terms energy: -511.596906 where: bonds (distance) C4'-P energy: -101.478 bonds (distance) P-C4' energy: -103.417 flat angles C4'-P-C4' energy: -125.526 flat angles P-C4'-P energy: -66.946 tors. eta vs tors. theta energy: -114.230 Dist. restrs. and SS energy: 31.041 (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: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1557.423963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.423963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.969850 (E_RNA) where: Base-Base interactions energy: -1125.577 where: short stacking energy: -441.514 Base-Backbone interact. energy: -5.733 local terms energy: -447.659538 where: bonds (distance) C4'-P energy: -76.603 bonds (distance) P-C4' energy: -87.068 flat angles C4'-P-C4' energy: -105.769 flat angles P-C4'-P energy: -56.431 tors. eta vs tors. theta energy: -121.789 Dist. restrs. and SS energy: 21.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1454.471160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.471160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.845132 (E_RNA) where: Base-Base interactions energy: -1019.530 where: short stacking energy: -394.271 Base-Backbone interact. energy: 0.177 local terms energy: -459.492198 where: bonds (distance) C4'-P energy: -88.037 bonds (distance) P-C4' energy: -108.779 flat angles C4'-P-C4' energy: -92.233 flat angles P-C4'-P energy: -63.393 tors. eta vs tors. theta energy: -107.051 Dist. restrs. and SS energy: 24.374 (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: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -2235.972951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.972951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.157947 (E_RNA) where: Base-Base interactions energy: -1556.700 where: short stacking energy: -639.569 Base-Backbone interact. energy: -1.899 local terms energy: -688.558399 where: bonds (distance) C4'-P energy: -118.417 bonds (distance) P-C4' energy: -138.114 flat angles C4'-P-C4' energy: -147.561 flat angles P-C4'-P energy: -96.763 tors. eta vs tors. theta energy: -187.704 Dist. restrs. and SS energy: 11.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -2132.829268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.829268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.360330 (E_RNA) where: Base-Base interactions energy: -1488.393 where: short stacking energy: -601.976 Base-Backbone interact. energy: 0.309 local terms energy: -659.275895 where: bonds (distance) C4'-P energy: -126.293 bonds (distance) P-C4' energy: -137.481 flat angles C4'-P-C4' energy: -138.294 flat angles P-C4'-P energy: -78.160 tors. eta vs tors. theta energy: -179.047 Dist. restrs. and SS energy: 14.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -2073.235623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.235623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.316666 (E_RNA) where: Base-Base interactions energy: -1460.452 where: short stacking energy: -591.766 Base-Backbone interact. energy: 1.610 local terms energy: -634.474693 where: bonds (distance) C4'-P energy: -112.291 bonds (distance) P-C4' energy: -124.584 flat angles C4'-P-C4' energy: -140.360 flat angles P-C4'-P energy: -80.932 tors. eta vs tors. theta energy: -176.308 Dist. restrs. and SS energy: 20.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -2023.592554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.592554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.007899 (E_RNA) where: Base-Base interactions energy: -1443.353 where: short stacking energy: -598.698 Base-Backbone interact. energy: -2.341 local terms energy: -615.314500 where: bonds (distance) C4'-P energy: -111.075 bonds (distance) P-C4' energy: -101.658 flat angles C4'-P-C4' energy: -117.363 flat angles P-C4'-P energy: -104.178 tors. eta vs tors. theta energy: -181.041 Dist. restrs. and SS energy: 37.415 (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: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1967.921815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.921815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.623659 (E_RNA) where: Base-Base interactions energy: -1382.365 where: short stacking energy: -549.657 Base-Backbone interact. energy: -4.263 local terms energy: -591.995235 where: bonds (distance) C4'-P energy: -109.635 bonds (distance) P-C4' energy: -118.807 flat angles C4'-P-C4' energy: -126.396 flat angles P-C4'-P energy: -85.137 tors. eta vs tors. theta energy: -152.021 Dist. restrs. and SS energy: 10.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1829.690424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.690424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.009970 (E_RNA) where: Base-Base interactions energy: -1287.250 where: short stacking energy: -543.725 Base-Backbone interact. energy: -2.072 local terms energy: -555.687894 where: bonds (distance) C4'-P energy: -112.946 bonds (distance) P-C4' energy: -95.052 flat angles C4'-P-C4' energy: -114.800 flat angles P-C4'-P energy: -80.317 tors. eta vs tors. theta energy: -152.572 Dist. restrs. and SS energy: 15.320 (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: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1860.644427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.644427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.632163 (E_RNA) where: Base-Base interactions energy: -1327.594 where: short stacking energy: -514.632 Base-Backbone interact. energy: -1.783 local terms energy: -539.256059 where: bonds (distance) C4'-P energy: -110.472 bonds (distance) P-C4' energy: -94.485 flat angles C4'-P-C4' energy: -124.398 flat angles P-C4'-P energy: -74.494 tors. eta vs tors. theta energy: -135.407 Dist. restrs. and SS energy: 7.988 (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: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1587.491111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.491111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.481062 (E_RNA) where: Base-Base interactions energy: -1089.914 where: short stacking energy: -439.508 Base-Backbone interact. energy: -2.186 local terms energy: -520.381071 where: bonds (distance) C4'-P energy: -111.539 bonds (distance) P-C4' energy: -117.438 flat angles C4'-P-C4' energy: -101.501 flat angles P-C4'-P energy: -73.644 tors. eta vs tors. theta energy: -116.259 Dist. restrs. and SS energy: 24.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1616.892433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.892433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.657556 (E_RNA) where: Base-Base interactions energy: -1150.915 where: short stacking energy: -442.408 Base-Backbone interact. energy: -3.038 local terms energy: -485.704579 where: bonds (distance) C4'-P energy: -104.898 bonds (distance) P-C4' energy: -96.252 flat angles C4'-P-C4' energy: -100.698 flat angles P-C4'-P energy: -58.439 tors. eta vs tors. theta energy: -125.418 Dist. restrs. and SS energy: 22.765 (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: 167 Temperature: 1.350000 Total energy: -1426.337151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.337151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.641192 (E_RNA) where: Base-Base interactions energy: -1019.111 where: short stacking energy: -392.580 Base-Backbone interact. energy: -3.464 local terms energy: -427.065722 where: bonds (distance) C4'-P energy: -82.472 bonds (distance) P-C4' energy: -86.198 flat angles C4'-P-C4' energy: -109.820 flat angles P-C4'-P energy: -59.184 tors. eta vs tors. theta energy: -89.391 Dist. restrs. and SS energy: 23.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -2206.793250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.793250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.238843 (E_RNA) where: Base-Base interactions energy: -1545.389 where: short stacking energy: -637.244 Base-Backbone interact. energy: 3.529 local terms energy: -675.378821 where: bonds (distance) C4'-P energy: -132.181 bonds (distance) P-C4' energy: -124.677 flat angles C4'-P-C4' energy: -141.472 flat angles P-C4'-P energy: -96.369 tors. eta vs tors. theta energy: -180.680 Dist. restrs. and SS energy: 10.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -2161.489854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.489854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.725849 (E_RNA) where: Base-Base interactions energy: -1521.648 where: short stacking energy: -628.141 Base-Backbone interact. energy: -2.666 local terms energy: -647.412135 where: bonds (distance) C4'-P energy: -125.117 bonds (distance) P-C4' energy: -120.288 flat angles C4'-P-C4' energy: -136.410 flat angles P-C4'-P energy: -83.531 tors. eta vs tors. theta energy: -182.067 Dist. restrs. and SS energy: 10.236 (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: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -2065.924275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.924275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.721317 (E_RNA) where: Base-Base interactions energy: -1467.995 where: short stacking energy: -582.994 Base-Backbone interact. energy: -0.663 local terms energy: -614.063126 where: bonds (distance) C4'-P energy: -121.092 bonds (distance) P-C4' energy: -117.734 flat angles C4'-P-C4' energy: -133.693 flat angles P-C4'-P energy: -78.177 tors. eta vs tors. theta energy: -163.368 Dist. restrs. and SS energy: 16.797 (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: -2030.141984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.141984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.406361 (E_RNA) where: Base-Base interactions energy: -1432.018 where: short stacking energy: -595.730 Base-Backbone interact. energy: 1.872 local terms energy: -623.259803 where: bonds (distance) C4'-P energy: -107.553 bonds (distance) P-C4' energy: -113.910 flat angles C4'-P-C4' energy: -138.080 flat angles P-C4'-P energy: -88.461 tors. eta vs tors. theta energy: -175.256 Dist. restrs. and SS energy: 23.264 (S_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: 168 Temperature: 1.100000 Total energy: -1915.804428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.804428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.139351 (E_RNA) where: Base-Base interactions energy: -1335.693 where: short stacking energy: -533.893 Base-Backbone interact. energy: -6.169 local terms energy: -584.277873 where: bonds (distance) C4'-P energy: -123.793 bonds (distance) P-C4' energy: -109.512 flat angles C4'-P-C4' energy: -119.223 flat angles P-C4'-P energy: -81.646 tors. eta vs tors. theta energy: -150.104 Dist. restrs. and SS energy: 10.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1806.922790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.922790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.564666 (E_RNA) where: Base-Base interactions energy: -1280.308 where: short stacking energy: -512.092 Base-Backbone interact. energy: -0.348 local terms energy: -540.909050 where: bonds (distance) C4'-P energy: -92.073 bonds (distance) P-C4' energy: -122.419 flat angles C4'-P-C4' energy: -115.500 flat angles P-C4'-P energy: -68.460 tors. eta vs tors. theta energy: -142.457 Dist. restrs. and SS energy: 14.642 (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: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1842.247634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.247634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.190231 (E_RNA) where: Base-Base interactions energy: -1274.934 where: short stacking energy: -540.909 Base-Backbone interact. energy: -2.457 local terms energy: -579.799274 where: bonds (distance) C4'-P energy: -109.195 bonds (distance) P-C4' energy: -110.055 flat angles C4'-P-C4' energy: -117.170 flat angles P-C4'-P energy: -84.355 tors. eta vs tors. theta energy: -159.024 Dist. restrs. and SS energy: 14.943 (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: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1622.241564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.241564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.024880 (E_RNA) where: Base-Base interactions energy: -1128.591 where: short stacking energy: -440.230 Base-Backbone interact. energy: -3.173 local terms energy: -512.261383 where: bonds (distance) C4'-P energy: -109.188 bonds (distance) P-C4' energy: -102.675 flat angles C4'-P-C4' energy: -117.747 flat angles P-C4'-P energy: -71.872 tors. eta vs tors. theta energy: -110.780 Dist. restrs. and SS energy: 21.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1510.753698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.753698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.902730 (E_RNA) where: Base-Base interactions energy: -1055.192 where: short stacking energy: -419.897 Base-Backbone interact. energy: 1.476 local terms energy: -490.187451 where: bonds (distance) C4'-P energy: -87.713 bonds (distance) P-C4' energy: -121.403 flat angles C4'-P-C4' energy: -98.751 flat angles P-C4'-P energy: -73.811 tors. eta vs tors. theta energy: -108.510 Dist. restrs. and SS energy: 33.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1473.984275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.984275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.048109 (E_RNA) where: Base-Base interactions energy: -1040.835 where: short stacking energy: -409.971 Base-Backbone interact. energy: 1.246 local terms energy: -466.458804 where: bonds (distance) C4'-P energy: -92.843 bonds (distance) P-C4' energy: -78.086 flat angles C4'-P-C4' energy: -115.381 flat angles P-C4'-P energy: -64.208 tors. eta vs tors. theta energy: -115.941 Dist. restrs. and SS energy: 32.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -2213.026454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.026454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.941390 (E_RNA) where: Base-Base interactions energy: -1573.792 where: short stacking energy: -647.470 Base-Backbone interact. energy: -0.851 local terms energy: -648.299197 where: bonds (distance) C4'-P energy: -114.539 bonds (distance) P-C4' energy: -124.111 flat angles C4'-P-C4' energy: -133.346 flat angles P-C4'-P energy: -100.524 tors. eta vs tors. theta energy: -175.781 Dist. restrs. and SS energy: 9.915 (S_DIST_RNA) chem. 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: -2180.195871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.195871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.923250 (E_RNA) where: Base-Base interactions energy: -1523.856 where: short stacking energy: -622.134 Base-Backbone interact. energy: -1.234 local terms energy: -664.832314 where: bonds (distance) C4'-P energy: -121.368 bonds (distance) P-C4' energy: -117.977 flat angles C4'-P-C4' energy: -144.865 flat angles P-C4'-P energy: -92.203 tors. eta vs tors. theta energy: -188.418 Dist. restrs. and SS energy: 9.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -2072.827571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.827571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.907207 (E_RNA) where: Base-Base interactions energy: -1436.114 where: short stacking energy: -599.094 Base-Backbone interact. energy: 0.419 local terms energy: -660.211653 where: bonds (distance) C4'-P energy: -127.853 bonds (distance) P-C4' energy: -127.663 flat angles C4'-P-C4' energy: -141.073 flat angles P-C4'-P energy: -96.925 tors. eta vs tors. theta energy: -166.697 Dist. restrs. and SS energy: 23.080 (S_DIST_RNA) chem. 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: -2044.042642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.042642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.955309 (E_RNA) where: Base-Base interactions energy: -1448.263 where: short stacking energy: -619.389 Base-Backbone interact. energy: -3.533 local terms energy: -616.158688 where: bonds (distance) C4'-P energy: -108.211 bonds (distance) P-C4' energy: -117.554 flat angles C4'-P-C4' energy: -138.681 flat angles P-C4'-P energy: -78.518 tors. eta vs tors. theta energy: -173.195 Dist. restrs. and SS energy: 23.913 (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: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1951.726020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.726020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.839853 (E_RNA) where: Base-Base interactions energy: -1375.334 where: short stacking energy: -575.073 Base-Backbone interact. energy: 0.931 local terms energy: -588.436512 where: bonds (distance) C4'-P energy: -123.573 bonds (distance) P-C4' energy: -109.294 flat angles C4'-P-C4' energy: -122.363 flat angles P-C4'-P energy: -65.665 tors. eta vs tors. theta energy: -167.542 Dist. restrs. and SS energy: 11.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1908.872108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.872108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.372134 (E_RNA) where: Base-Base interactions energy: -1332.425 where: short stacking energy: -513.692 Base-Backbone interact. energy: -2.183 local terms energy: -586.763359 where: bonds (distance) C4'-P energy: -103.543 bonds (distance) P-C4' energy: -113.884 flat angles C4'-P-C4' energy: -136.825 flat angles P-C4'-P energy: -81.287 tors. eta vs tors. theta energy: -151.225 Dist. restrs. and SS energy: 12.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1774.993440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.993440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.465031 (E_RNA) where: Base-Base interactions energy: -1248.270 where: short stacking energy: -487.715 Base-Backbone interact. energy: -2.420 local terms energy: -537.775319 where: bonds (distance) C4'-P energy: -102.640 bonds (distance) P-C4' energy: -98.923 flat angles C4'-P-C4' energy: -118.633 flat angles P-C4'-P energy: -78.225 tors. eta vs tors. theta energy: -139.354 Dist. restrs. and SS energy: 13.472 (S_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: 169 Temperature: 1.250000 Total energy: -1594.186640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.186640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.129819 (E_RNA) where: Base-Base interactions energy: -1135.727 where: short stacking energy: -443.421 Base-Backbone interact. energy: 1.032 local terms energy: -488.434396 where: bonds (distance) C4'-P energy: -94.383 bonds (distance) P-C4' energy: -109.569 flat angles C4'-P-C4' energy: -102.128 flat angles P-C4'-P energy: -77.669 tors. eta vs tors. theta energy: -104.686 Dist. restrs. and SS energy: 28.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1570.797852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.797852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.207867 (E_RNA) where: Base-Base interactions energy: -1104.223 where: short stacking energy: -435.171 Base-Backbone interact. energy: -1.220 local terms energy: -490.764548 where: bonds (distance) C4'-P energy: -99.723 bonds (distance) P-C4' energy: -93.268 flat angles C4'-P-C4' energy: -112.412 flat angles P-C4'-P energy: -77.125 tors. eta vs tors. theta energy: -108.236 Dist. restrs. and SS energy: 25.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1438.238780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.238780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.464575 (E_RNA) where: Base-Base interactions energy: -1069.670 where: short stacking energy: -440.645 Base-Backbone interact. energy: -1.309 local terms energy: -388.485296 where: bonds (distance) C4'-P energy: -85.813 bonds (distance) P-C4' energy: -65.871 flat angles C4'-P-C4' energy: -80.729 flat angles P-C4'-P energy: -67.170 tors. eta vs tors. theta energy: -88.903 Dist. restrs. and SS energy: 21.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -2206.471457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.471457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.743632 (E_RNA) where: Base-Base interactions energy: -1536.518 where: short stacking energy: -601.439 Base-Backbone interact. energy: -2.265 local terms energy: -677.960528 where: bonds (distance) C4'-P energy: -132.822 bonds (distance) P-C4' energy: -127.047 flat angles C4'-P-C4' energy: -147.932 flat angles P-C4'-P energy: -96.270 tors. eta vs tors. theta energy: -173.889 Dist. restrs. and SS energy: 10.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -2174.733422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.733422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.635531 (E_RNA) where: Base-Base interactions energy: -1534.602 where: short stacking energy: -600.873 Base-Backbone interact. energy: -1.233 local terms energy: -649.800646 where: bonds (distance) C4'-P energy: -130.265 bonds (distance) P-C4' energy: -119.951 flat angles C4'-P-C4' energy: -140.993 flat angles P-C4'-P energy: -74.115 tors. eta vs tors. theta energy: -184.477 Dist. restrs. and SS energy: 10.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -2084.246907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.246907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.578018 (E_RNA) where: Base-Base interactions energy: -1476.151 where: short stacking energy: -610.082 Base-Backbone interact. energy: -1.796 local terms energy: -621.630829 where: bonds (distance) C4'-P energy: -115.768 bonds (distance) P-C4' energy: -117.553 flat angles C4'-P-C4' energy: -134.922 flat angles P-C4'-P energy: -81.841 tors. eta vs tors. theta energy: -171.547 Dist. restrs. and SS energy: 15.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -2019.732726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.732726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.822739 (E_RNA) where: Base-Base interactions energy: -1431.525 where: short stacking energy: -596.489 Base-Backbone interact. energy: 0.813 local terms energy: -613.110404 where: bonds (distance) C4'-P energy: -109.766 bonds (distance) P-C4' energy: -120.282 flat angles C4'-P-C4' energy: -130.396 flat angles P-C4'-P energy: -77.456 tors. eta vs tors. theta energy: -175.210 Dist. restrs. and SS energy: 24.090 (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: 170 Temperature: 1.100000 Total energy: -1933.051540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.051540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.296857 (E_RNA) where: Base-Base interactions energy: -1350.681 where: short stacking energy: -557.249 Base-Backbone interact. energy: -1.444 local terms energy: -590.171339 where: bonds (distance) C4'-P energy: -108.315 bonds (distance) P-C4' energy: -109.016 flat angles C4'-P-C4' energy: -142.328 flat angles P-C4'-P energy: -72.560 tors. eta vs tors. theta energy: -157.952 Dist. restrs. and SS energy: 9.245 (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: 170 Temperature: 1.150000 Total energy: -1844.103178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.103178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.521669 (E_RNA) where: Base-Base interactions energy: -1312.845 where: short stacking energy: -520.282 Base-Backbone interact. energy: -2.803 local terms energy: -539.873381 where: bonds (distance) C4'-P energy: -106.366 bonds (distance) P-C4' energy: -104.497 flat angles C4'-P-C4' energy: -114.104 flat angles P-C4'-P energy: -73.717 tors. eta vs tors. theta energy: -141.190 Dist. restrs. and SS energy: 11.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1735.682541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.682541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.847548 (E_RNA) where: Base-Base interactions energy: -1225.721 where: short stacking energy: -504.075 Base-Backbone interact. energy: 0.686 local terms energy: -525.812840 where: bonds (distance) C4'-P energy: -104.687 bonds (distance) P-C4' energy: -109.061 flat angles C4'-P-C4' energy: -116.169 flat angles P-C4'-P energy: -61.086 tors. eta vs tors. theta energy: -134.809 Dist. restrs. and SS energy: 15.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1566.512783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.512783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.216521 (E_RNA) where: Base-Base interactions energy: -1076.823 where: short stacking energy: -430.728 Base-Backbone interact. energy: -2.717 local terms energy: -510.676951 where: bonds (distance) C4'-P energy: -94.575 bonds (distance) P-C4' energy: -107.297 flat angles C4'-P-C4' energy: -133.413 flat angles P-C4'-P energy: -64.897 tors. eta vs tors. theta energy: -110.495 Dist. restrs. and SS energy: 23.704 (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: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1529.348248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.348248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.736609 (E_RNA) where: Base-Base interactions energy: -1072.029 where: short stacking energy: -417.137 Base-Backbone interact. energy: -3.159 local terms energy: -475.548742 where: bonds (distance) C4'-P energy: -112.398 bonds (distance) P-C4' energy: -85.724 flat angles C4'-P-C4' energy: -107.738 flat angles P-C4'-P energy: -64.927 tors. eta vs tors. theta energy: -104.762 Dist. restrs. and SS energy: 21.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1440.233406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.233406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.935262 (E_RNA) where: Base-Base interactions energy: -1005.764 where: short stacking energy: -381.232 Base-Backbone interact. energy: -0.120 local terms energy: -453.051015 where: bonds (distance) C4'-P energy: -82.862 bonds (distance) P-C4' energy: -115.349 flat angles C4'-P-C4' energy: -88.293 flat angles P-C4'-P energy: -64.178 tors. eta vs tors. theta energy: -102.369 Dist. restrs. and SS energy: 18.702 (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: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -2222.916056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.916056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.660176 (E_RNA) where: Base-Base interactions energy: -1570.065 where: short stacking energy: -633.523 Base-Backbone interact. energy: 2.647 local terms energy: -666.242308 where: bonds (distance) C4'-P energy: -129.325 bonds (distance) P-C4' energy: -129.954 flat angles C4'-P-C4' energy: -150.947 flat angles P-C4'-P energy: -78.725 tors. eta vs tors. theta energy: -177.291 Dist. restrs. and SS energy: 10.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -2185.931198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.931198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.127193 (E_RNA) where: Base-Base interactions energy: -1516.153 where: short stacking energy: -645.631 Base-Backbone interact. energy: -0.148 local terms energy: -680.826150 where: bonds (distance) C4'-P energy: -124.427 bonds (distance) P-C4' energy: -124.011 flat angles C4'-P-C4' energy: -137.968 flat angles P-C4'-P energy: -99.834 tors. eta vs tors. theta energy: -194.587 Dist. restrs. and SS energy: 11.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -2106.141375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.141375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.907200 (E_RNA) where: Base-Base interactions energy: -1482.722 where: short stacking energy: -597.184 Base-Backbone interact. energy: -4.568 local terms energy: -638.616599 where: bonds (distance) C4'-P energy: -120.631 bonds (distance) P-C4' energy: -123.081 flat angles C4'-P-C4' energy: -131.870 flat angles P-C4'-P energy: -88.130 tors. eta vs tors. theta energy: -174.904 Dist. restrs. and SS energy: 19.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1998.070450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.070450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.004075 (E_RNA) where: Base-Base interactions energy: -1400.726 where: short stacking energy: -572.293 Base-Backbone interact. energy: -2.709 local terms energy: -618.568997 where: bonds (distance) C4'-P energy: -118.416 bonds (distance) P-C4' energy: -116.665 flat angles C4'-P-C4' energy: -126.238 flat angles P-C4'-P energy: -97.290 tors. eta vs tors. theta energy: -159.960 Dist. restrs. and SS energy: 23.934 (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: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1917.532542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.532542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.095302 (E_RNA) where: Base-Base interactions energy: -1350.707 where: short stacking energy: -540.425 Base-Backbone interact. energy: -3.544 local terms energy: -574.843871 where: bonds (distance) C4'-P energy: -116.797 bonds (distance) P-C4' energy: -112.185 flat angles C4'-P-C4' energy: -127.794 flat angles P-C4'-P energy: -68.342 tors. eta vs tors. theta energy: -149.725 Dist. restrs. and SS energy: 11.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1829.009314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.009314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.509945 (E_RNA) where: Base-Base interactions energy: -1313.305 where: short stacking energy: -518.926 Base-Backbone interact. energy: -2.729 local terms energy: -529.476087 where: bonds (distance) C4'-P energy: -99.259 bonds (distance) P-C4' energy: -97.084 flat angles C4'-P-C4' energy: -117.458 flat angles P-C4'-P energy: -69.384 tors. eta vs tors. theta energy: -146.292 Dist. restrs. and SS energy: 16.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1748.985430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.985430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.972245 (E_RNA) where: Base-Base interactions energy: -1239.384 where: short stacking energy: -513.021 Base-Backbone interact. energy: -1.292 local terms energy: -533.296169 where: bonds (distance) C4'-P energy: -107.324 bonds (distance) P-C4' energy: -109.518 flat angles C4'-P-C4' energy: -113.235 flat angles P-C4'-P energy: -62.720 tors. eta vs tors. theta energy: -140.499 Dist. restrs. and SS energy: 24.987 (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: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1574.224430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.224430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.006091 (E_RNA) where: Base-Base interactions energy: -1098.903 where: short stacking energy: -442.329 Base-Backbone interact. energy: 2.415 local terms energy: -498.517562 where: bonds (distance) C4'-P energy: -96.309 bonds (distance) P-C4' energy: -106.646 flat angles C4'-P-C4' energy: -102.729 flat angles P-C4'-P energy: -71.281 tors. eta vs tors. theta energy: -121.553 Dist. restrs. and SS energy: 20.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1494.685027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.685027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.786791 (E_RNA) where: Base-Base interactions energy: -1071.005 where: short stacking energy: -413.337 Base-Backbone interact. energy: -5.310 local terms energy: -446.471791 where: bonds (distance) C4'-P energy: -98.327 bonds (distance) P-C4' energy: -89.523 flat angles C4'-P-C4' energy: -99.933 flat angles P-C4'-P energy: -59.918 tors. eta vs tors. theta energy: -98.771 Dist. restrs. and SS energy: 28.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1496.217045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.217045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.293692 (E_RNA) where: Base-Base interactions energy: -1071.117 where: short stacking energy: -426.482 Base-Backbone interact. energy: -0.114 local terms energy: -450.061948 where: bonds (distance) C4'-P energy: -93.058 bonds (distance) P-C4' energy: -103.884 flat angles C4'-P-C4' energy: -115.908 flat angles P-C4'-P energy: -47.400 tors. eta vs tors. theta energy: -89.813 Dist. restrs. and SS energy: 25.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -2228.743182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.743182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.872834 (E_RNA) where: Base-Base interactions energy: -1565.370 where: short stacking energy: -618.715 Base-Backbone interact. energy: -0.871 local terms energy: -673.631454 where: bonds (distance) C4'-P energy: -132.890 bonds (distance) P-C4' energy: -128.793 flat angles C4'-P-C4' energy: -128.542 flat angles P-C4'-P energy: -102.164 tors. eta vs tors. theta energy: -181.242 Dist. restrs. and SS energy: 11.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -2163.340997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.340997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.185913 (E_RNA) where: Base-Base interactions energy: -1522.375 where: short stacking energy: -617.035 Base-Backbone interact. energy: -0.997 local terms energy: -651.814076 where: bonds (distance) C4'-P energy: -117.250 bonds (distance) P-C4' energy: -123.825 flat angles C4'-P-C4' energy: -137.140 flat angles P-C4'-P energy: -82.130 tors. eta vs tors. theta energy: -191.470 Dist. restrs. and SS energy: 11.845 (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: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -2079.985179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.985179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.573570 (E_RNA) where: Base-Base interactions energy: -1472.324 where: short stacking energy: -604.916 Base-Backbone interact. energy: 2.244 local terms energy: -631.494042 where: bonds (distance) C4'-P energy: -111.499 bonds (distance) P-C4' energy: -137.260 flat angles C4'-P-C4' energy: -134.457 flat angles P-C4'-P energy: -84.369 tors. eta vs tors. theta energy: -163.909 Dist. restrs. and SS energy: 21.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1994.452723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.452723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.407942 (E_RNA) where: Base-Base interactions energy: -1417.099 where: short stacking energy: -575.185 Base-Backbone interact. energy: -3.684 local terms energy: -603.624951 where: bonds (distance) C4'-P energy: -112.735 bonds (distance) P-C4' energy: -108.313 flat angles C4'-P-C4' energy: -138.533 flat angles P-C4'-P energy: -74.482 tors. eta vs tors. theta energy: -169.562 Dist. restrs. and SS energy: 29.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1904.992472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.992472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.774448 (E_RNA) where: Base-Base interactions energy: -1327.281 where: short stacking energy: -552.442 Base-Backbone interact. energy: -2.627 local terms energy: -587.866153 where: bonds (distance) C4'-P energy: -107.734 bonds (distance) P-C4' energy: -116.749 flat angles C4'-P-C4' energy: -131.504 flat angles P-C4'-P energy: -67.551 tors. eta vs tors. theta energy: -164.328 Dist. restrs. and SS energy: 12.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1858.977762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.977762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.859250 (E_RNA) where: Base-Base interactions energy: -1291.172 where: short stacking energy: -509.913 Base-Backbone interact. energy: -1.565 local terms energy: -582.121702 where: bonds (distance) C4'-P energy: -119.855 bonds (distance) P-C4' energy: -129.898 flat angles C4'-P-C4' energy: -126.048 flat angles P-C4'-P energy: -58.888 tors. eta vs tors. theta energy: -147.433 Dist. restrs. and SS energy: 15.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1616.357993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.357993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.560664 (E_RNA) where: Base-Base interactions energy: -1135.696 where: short stacking energy: -435.198 Base-Backbone interact. energy: -2.189 local terms energy: -506.675820 where: bonds (distance) C4'-P energy: -104.524 bonds (distance) P-C4' energy: -97.439 flat angles C4'-P-C4' energy: -123.417 flat angles P-C4'-P energy: -62.256 tors. eta vs tors. theta energy: -119.040 Dist. restrs. and SS energy: 28.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1705.369447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.369447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.484234 (E_RNA) where: Base-Base interactions energy: -1159.847 where: short stacking energy: -480.959 Base-Backbone interact. energy: -3.073 local terms energy: -559.564387 where: bonds (distance) C4'-P energy: -101.747 bonds (distance) P-C4' energy: -126.051 flat angles C4'-P-C4' energy: -114.658 flat angles P-C4'-P energy: -80.723 tors. eta vs tors. theta energy: -136.385 Dist. restrs. and SS energy: 17.115 (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: 172 Temperature: 1.300000 Total energy: -1524.326695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.326695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.143926 (E_RNA) where: Base-Base interactions energy: -1096.958 where: short stacking energy: -442.182 Base-Backbone interact. energy: 2.843 local terms energy: -463.028742 where: bonds (distance) C4'-P energy: -98.638 bonds (distance) P-C4' energy: -92.505 flat angles C4'-P-C4' energy: -99.673 flat angles P-C4'-P energy: -62.050 tors. eta vs tors. theta energy: -110.162 Dist. restrs. and SS energy: 32.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1473.339086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.339086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.825606 (E_RNA) where: Base-Base interactions energy: -1066.384 where: short stacking energy: -400.308 Base-Backbone interact. energy: -1.488 local terms energy: -423.954161 where: bonds (distance) C4'-P energy: -93.219 bonds (distance) P-C4' energy: -78.497 flat angles C4'-P-C4' energy: -102.613 flat angles P-C4'-P energy: -45.861 tors. eta vs tors. theta energy: -103.764 Dist. restrs. and SS energy: 18.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -2242.824354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.824354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.110889 (E_RNA) where: Base-Base interactions energy: -1565.287 where: short stacking energy: -628.594 Base-Backbone interact. energy: -5.925 local terms energy: -681.899130 where: bonds (distance) C4'-P energy: -135.503 bonds (distance) P-C4' energy: -115.706 flat angles C4'-P-C4' energy: -145.758 flat angles P-C4'-P energy: -102.292 tors. eta vs tors. theta energy: -182.641 Dist. restrs. and SS energy: 10.287 (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: 173 Temperature: 0.950000 Total energy: -2155.919661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.919661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.992827 (E_RNA) where: Base-Base interactions energy: -1503.095 where: short stacking energy: -614.821 Base-Backbone interact. energy: -3.210 local terms energy: -659.687906 where: bonds (distance) C4'-P energy: -128.197 bonds (distance) P-C4' energy: -122.335 flat angles C4'-P-C4' energy: -141.021 flat angles P-C4'-P energy: -95.103 tors. eta vs tors. theta energy: -173.034 Dist. restrs. and SS energy: 10.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -2079.384840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.384840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.585048 (E_RNA) where: Base-Base interactions energy: -1476.030 where: short stacking energy: -582.260 Base-Backbone interact. energy: 1.624 local terms energy: -630.179960 where: bonds (distance) C4'-P energy: -109.074 bonds (distance) P-C4' energy: -125.817 flat angles C4'-P-C4' energy: -136.054 flat angles P-C4'-P energy: -91.857 tors. eta vs tors. theta energy: -167.378 Dist. restrs. and SS energy: 25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -2010.073844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.073844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.092585 (E_RNA) where: Base-Base interactions energy: -1403.343 where: short stacking energy: -584.739 Base-Backbone interact. energy: -1.294 local terms energy: -632.455291 where: bonds (distance) C4'-P energy: -116.431 bonds (distance) P-C4' energy: -123.047 flat angles C4'-P-C4' energy: -127.170 flat angles P-C4'-P energy: -102.461 tors. eta vs tors. theta energy: -163.346 Dist. restrs. and SS energy: 27.019 (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: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1942.356049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.356049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.298236 (E_RNA) where: Base-Base interactions energy: -1410.857 where: short stacking energy: -560.251 Base-Backbone interact. energy: -0.659 local terms energy: -539.781507 where: bonds (distance) C4'-P energy: -99.073 bonds (distance) P-C4' energy: -110.032 flat angles C4'-P-C4' energy: -124.715 flat angles P-C4'-P energy: -49.336 tors. eta vs tors. theta energy: -156.625 Dist. restrs. and SS energy: 8.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1833.277243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.277243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.688495 (E_RNA) where: Base-Base interactions energy: -1275.467 where: short stacking energy: -530.413 Base-Backbone interact. energy: 1.258 local terms energy: -569.479502 where: bonds (distance) C4'-P energy: -123.359 bonds (distance) P-C4' energy: -105.937 flat angles C4'-P-C4' energy: -130.246 flat angles P-C4'-P energy: -69.362 tors. eta vs tors. theta energy: -140.575 Dist. restrs. and SS energy: 10.411 (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: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1690.175116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.175116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.893807 (E_RNA) where: Base-Base interactions energy: -1196.266 where: short stacking energy: -469.650 Base-Backbone interact. energy: -1.355 local terms energy: -520.272353 where: bonds (distance) C4'-P energy: -98.698 bonds (distance) P-C4' energy: -95.213 flat angles C4'-P-C4' energy: -106.873 flat angles P-C4'-P energy: -80.407 tors. eta vs tors. theta energy: -139.081 Dist. restrs. and SS energy: 27.719 (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: 173 Temperature: 1.250000 Total energy: -1673.465423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.465423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.099499 (E_RNA) where: Base-Base interactions energy: -1163.210 where: short stacking energy: -510.218 Base-Backbone interact. energy: 0.811 local terms energy: -524.700017 where: bonds (distance) C4'-P energy: -96.803 bonds (distance) P-C4' energy: -101.346 flat angles C4'-P-C4' energy: -123.828 flat angles P-C4'-P energy: -75.184 tors. eta vs tors. theta energy: -127.539 Dist. restrs. and SS energy: 13.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1510.059825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.059825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.983776 (E_RNA) where: Base-Base interactions energy: -1030.078 where: short stacking energy: -416.755 Base-Backbone interact. energy: 0.314 local terms energy: -504.219721 where: bonds (distance) C4'-P energy: -106.378 bonds (distance) P-C4' energy: -109.318 flat angles C4'-P-C4' energy: -102.493 flat angles P-C4'-P energy: -77.054 tors. eta vs tors. theta energy: -108.976 Dist. restrs. and SS energy: 23.924 (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: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1521.345789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.345789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.552930 (E_RNA) where: Base-Base interactions energy: -1082.478 where: short stacking energy: -420.947 Base-Backbone interact. energy: 3.526 local terms energy: -459.601071 where: bonds (distance) C4'-P energy: -93.374 bonds (distance) P-C4' energy: -94.251 flat angles C4'-P-C4' energy: -120.110 flat angles P-C4'-P energy: -48.279 tors. eta vs tors. theta energy: -103.587 Dist. restrs. and SS energy: 17.207 (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: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -2234.685408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.685408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.047700 (E_RNA) where: Base-Base interactions energy: -1588.421 where: short stacking energy: -633.715 Base-Backbone interact. energy: -4.321 local terms energy: -652.305964 where: bonds (distance) C4'-P energy: -126.803 bonds (distance) P-C4' energy: -123.395 flat angles C4'-P-C4' energy: -135.617 flat angles P-C4'-P energy: -89.169 tors. eta vs tors. theta energy: -177.322 Dist. restrs. and SS energy: 10.362 (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: 174 Temperature: 0.950000 Total energy: -2169.173244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.173244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.448525 (E_RNA) where: Base-Base interactions energy: -1519.937 where: short stacking energy: -614.773 Base-Backbone interact. energy: -1.469 local terms energy: -658.042502 where: bonds (distance) C4'-P energy: -105.005 bonds (distance) P-C4' energy: -132.287 flat angles C4'-P-C4' energy: -142.449 flat angles P-C4'-P energy: -94.531 tors. eta vs tors. theta energy: -183.770 Dist. restrs. and SS energy: 10.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -2063.954195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.954195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.426550 (E_RNA) where: Base-Base interactions energy: -1465.567 where: short stacking energy: -589.622 Base-Backbone interact. energy: -3.188 local terms energy: -620.671472 where: bonds (distance) C4'-P energy: -106.148 bonds (distance) P-C4' energy: -120.965 flat angles C4'-P-C4' energy: -137.370 flat angles P-C4'-P energy: -87.561 tors. eta vs tors. theta energy: -168.628 Dist. restrs. and SS energy: 25.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -2005.475110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.475110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.369393 (E_RNA) where: Base-Base interactions energy: -1405.184 where: short stacking energy: -573.870 Base-Backbone interact. energy: -4.579 local terms energy: -625.606737 where: bonds (distance) C4'-P energy: -113.947 bonds (distance) P-C4' energy: -127.836 flat angles C4'-P-C4' energy: -123.185 flat angles P-C4'-P energy: -90.485 tors. eta vs tors. theta energy: -170.153 Dist. restrs. and SS energy: 29.894 (S_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: 174 Temperature: 1.100000 Total energy: -1930.851105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.851105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.497467 (E_RNA) where: Base-Base interactions energy: -1368.326 where: short stacking energy: -545.902 Base-Backbone interact. energy: -2.610 local terms energy: -573.562390 where: bonds (distance) C4'-P energy: -127.252 bonds (distance) P-C4' energy: -94.947 flat angles C4'-P-C4' energy: -127.116 flat angles P-C4'-P energy: -81.967 tors. eta vs tors. theta energy: -142.280 Dist. restrs. and SS energy: 13.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1810.517175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.517175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.273015 (E_RNA) where: Base-Base interactions energy: -1280.098 where: short stacking energy: -521.275 Base-Backbone interact. energy: -1.647 local terms energy: -545.528070 where: bonds (distance) C4'-P energy: -109.221 bonds (distance) P-C4' energy: -104.349 flat angles C4'-P-C4' energy: -120.691 flat angles P-C4'-P energy: -67.728 tors. eta vs tors. theta energy: -143.538 Dist. restrs. and SS energy: 16.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1771.723026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.723026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.903236 (E_RNA) where: Base-Base interactions energy: -1236.183 where: short stacking energy: -515.098 Base-Backbone interact. energy: 0.245 local terms energy: -551.964931 where: bonds (distance) C4'-P energy: -90.032 bonds (distance) P-C4' energy: -115.557 flat angles C4'-P-C4' energy: -131.602 flat angles P-C4'-P energy: -75.043 tors. eta vs tors. theta energy: -139.731 Dist. restrs. and SS energy: 16.180 (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: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1624.172857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.172857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.795008 (E_RNA) where: Base-Base interactions energy: -1121.728 where: short stacking energy: -442.221 Base-Backbone interact. energy: -1.079 local terms energy: -518.987743 where: bonds (distance) C4'-P energy: -82.201 bonds (distance) P-C4' energy: -114.723 flat angles C4'-P-C4' energy: -125.696 flat angles P-C4'-P energy: -70.849 tors. eta vs tors. theta energy: -125.519 Dist. restrs. and SS energy: 17.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1501.363738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.363738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.786618 (E_RNA) where: Base-Base interactions energy: -1062.182 where: short stacking energy: -412.082 Base-Backbone interact. energy: -0.912 local terms energy: -462.692742 where: bonds (distance) C4'-P energy: -93.886 bonds (distance) P-C4' energy: -107.746 flat angles C4'-P-C4' energy: -98.292 flat angles P-C4'-P energy: -59.357 tors. eta vs tors. theta energy: -103.411 Dist. restrs. and SS energy: 24.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1453.144970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.144970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.066544 (E_RNA) where: Base-Base interactions energy: -1027.119 where: short stacking energy: -429.664 Base-Backbone interact. energy: -1.652 local terms energy: -461.295441 where: bonds (distance) C4'-P energy: -105.223 bonds (distance) P-C4' energy: -90.468 flat angles C4'-P-C4' energy: -121.119 flat angles P-C4'-P energy: -45.071 tors. eta vs tors. theta energy: -99.414 Dist. restrs. and SS energy: 36.922 (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: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -2243.994410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.994410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.624858 (E_RNA) where: Base-Base interactions energy: -1582.509 where: short stacking energy: -630.364 Base-Backbone interact. energy: -0.452 local terms energy: -671.663931 where: bonds (distance) C4'-P energy: -131.882 bonds (distance) P-C4' energy: -124.483 flat angles C4'-P-C4' energy: -138.220 flat angles P-C4'-P energy: -85.543 tors. eta vs tors. theta energy: -191.537 Dist. restrs. and SS energy: 10.630 (S_DIST_RNA) chem. 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: -2169.924835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.924835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.233903 (E_RNA) where: Base-Base interactions energy: -1516.416 where: short stacking energy: -609.907 Base-Backbone interact. energy: 1.447 local terms energy: -663.265264 where: bonds (distance) C4'-P energy: -122.620 bonds (distance) P-C4' energy: -130.960 flat angles C4'-P-C4' energy: -131.959 flat angles P-C4'-P energy: -93.545 tors. eta vs tors. theta energy: -184.181 Dist. restrs. and SS energy: 8.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -2055.389625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.389625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.242858 (E_RNA) where: Base-Base interactions energy: -1477.845 where: short stacking energy: -584.819 Base-Backbone interact. energy: -0.279 local terms energy: -597.118159 where: bonds (distance) C4'-P energy: -122.131 bonds (distance) P-C4' energy: -108.812 flat angles C4'-P-C4' energy: -125.520 flat angles P-C4'-P energy: -79.598 tors. eta vs tors. theta energy: -161.057 Dist. restrs. and SS energy: 19.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1937.265453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.265453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.140841 (E_RNA) where: Base-Base interactions energy: -1355.625 where: short stacking energy: -541.324 Base-Backbone interact. energy: -2.175 local terms energy: -594.341196 where: bonds (distance) C4'-P energy: -108.181 bonds (distance) P-C4' energy: -112.179 flat angles C4'-P-C4' energy: -128.918 flat angles P-C4'-P energy: -94.620 tors. eta vs tors. theta energy: -150.444 Dist. restrs. and SS energy: 14.875 (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: 175 Temperature: 1.100000 Total energy: -1923.433998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.433998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.123759 (E_RNA) where: Base-Base interactions energy: -1358.745 where: short stacking energy: -570.471 Base-Backbone interact. energy: -6.033 local terms energy: -587.345605 where: bonds (distance) C4'-P energy: -99.249 bonds (distance) P-C4' energy: -111.742 flat angles C4'-P-C4' energy: -128.724 flat angles P-C4'-P energy: -78.443 tors. eta vs tors. theta energy: -169.187 Dist. restrs. and SS energy: 28.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1825.887555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.887555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.675411 (E_RNA) where: Base-Base interactions energy: -1305.219 where: short stacking energy: -513.386 Base-Backbone interact. energy: 0.862 local terms energy: -534.318300 where: bonds (distance) C4'-P energy: -102.185 bonds (distance) P-C4' energy: -115.078 flat angles C4'-P-C4' energy: -103.222 flat angles P-C4'-P energy: -72.794 tors. eta vs tors. theta energy: -141.040 Dist. restrs. and SS energy: 12.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1730.019021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.019021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.614194 (E_RNA) where: Base-Base interactions energy: -1206.794 where: short stacking energy: -488.457 Base-Backbone interact. energy: 1.883 local terms energy: -539.703078 where: bonds (distance) C4'-P energy: -112.339 bonds (distance) P-C4' energy: -114.816 flat angles C4'-P-C4' energy: -103.216 flat angles P-C4'-P energy: -73.416 tors. eta vs tors. theta energy: -135.916 Dist. restrs. and SS energy: 14.595 (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: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1546.927915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.927915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.317344 (E_RNA) where: Base-Base interactions energy: -1098.898 where: short stacking energy: -443.013 Base-Backbone interact. energy: 5.763 local terms energy: -484.182342 where: bonds (distance) C4'-P energy: -101.509 bonds (distance) P-C4' energy: -97.466 flat angles C4'-P-C4' energy: -113.722 flat angles P-C4'-P energy: -69.719 tors. eta vs tors. theta energy: -101.766 Dist. restrs. and SS energy: 30.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1482.333064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.333064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.573246 (E_RNA) where: Base-Base interactions energy: -1043.680 where: short stacking energy: -427.690 Base-Backbone interact. energy: 3.507 local terms energy: -477.400157 where: bonds (distance) C4'-P energy: -106.921 bonds (distance) P-C4' energy: -107.987 flat angles C4'-P-C4' energy: -102.440 flat angles P-C4'-P energy: -48.034 tors. eta vs tors. theta energy: -112.018 Dist. restrs. and SS energy: 35.240 (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: 175 Temperature: 1.350000 Total energy: -1419.099207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.099207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.208439 (E_RNA) where: Base-Base interactions energy: -999.138 where: short stacking energy: -407.646 Base-Backbone interact. energy: 2.666 local terms energy: -462.736887 where: bonds (distance) C4'-P energy: -100.305 bonds (distance) P-C4' energy: -104.501 flat angles C4'-P-C4' energy: -104.154 flat angles P-C4'-P energy: -57.707 tors. eta vs tors. theta energy: -96.069 Dist. restrs. and SS energy: 40.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -2241.917284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.917284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.529865 (E_RNA) where: Base-Base interactions energy: -1603.741 where: short stacking energy: -638.615 Base-Backbone interact. energy: -0.105 local terms energy: -649.683774 where: bonds (distance) C4'-P energy: -115.386 bonds (distance) P-C4' energy: -116.380 flat angles C4'-P-C4' energy: -147.147 flat angles P-C4'-P energy: -87.383 tors. eta vs tors. theta energy: -183.388 Dist. restrs. and SS energy: 11.613 (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: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -2160.573037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.573037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.104002 (E_RNA) where: Base-Base interactions energy: -1525.036 where: short stacking energy: -653.276 Base-Backbone interact. energy: 5.147 local terms energy: -650.214678 where: bonds (distance) C4'-P energy: -118.368 bonds (distance) P-C4' energy: -127.237 flat angles C4'-P-C4' energy: -133.395 flat angles P-C4'-P energy: -81.928 tors. eta vs tors. theta energy: -189.287 Dist. restrs. and SS energy: 9.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -2071.637520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.637520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.667936 (E_RNA) where: Base-Base interactions energy: -1479.828 where: short stacking energy: -595.284 Base-Backbone interact. energy: 1.492 local terms energy: -612.331712 where: bonds (distance) C4'-P energy: -114.320 bonds (distance) P-C4' energy: -106.190 flat angles C4'-P-C4' energy: -138.665 flat angles P-C4'-P energy: -88.989 tors. eta vs tors. theta energy: -164.168 Dist. restrs. and SS energy: 19.030 (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: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1965.530679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.530679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.592317 (E_RNA) where: Base-Base interactions energy: -1409.600 where: short stacking energy: -558.324 Base-Backbone interact. energy: -0.175 local terms energy: -573.817607 where: bonds (distance) C4'-P energy: -101.920 bonds (distance) P-C4' energy: -107.615 flat angles C4'-P-C4' energy: -135.412 flat angles P-C4'-P energy: -78.221 tors. eta vs tors. theta energy: -150.651 Dist. restrs. and SS energy: 18.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1941.712023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.712023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.868861 (E_RNA) where: Base-Base interactions energy: -1373.350 where: short stacking energy: -546.802 Base-Backbone interact. energy: 0.421 local terms energy: -597.940010 where: bonds (distance) C4'-P energy: -114.770 bonds (distance) P-C4' energy: -127.355 flat angles C4'-P-C4' energy: -129.633 flat angles P-C4'-P energy: -64.912 tors. eta vs tors. theta energy: -161.270 Dist. restrs. and SS energy: 29.157 (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: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1875.398008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.398008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.314647 (E_RNA) where: Base-Base interactions energy: -1323.843 where: short stacking energy: -535.283 Base-Backbone interact. energy: -3.607 local terms energy: -561.864506 where: bonds (distance) C4'-P energy: -92.273 bonds (distance) P-C4' energy: -118.030 flat angles C4'-P-C4' energy: -122.186 flat angles P-C4'-P energy: -77.441 tors. eta vs tors. theta energy: -151.935 Dist. restrs. and SS energy: 13.917 (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: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1720.743715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.743715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.531183 (E_RNA) where: Base-Base interactions energy: -1202.876 where: short stacking energy: -485.132 Base-Backbone interact. energy: -1.702 local terms energy: -533.952737 where: bonds (distance) C4'-P energy: -110.465 bonds (distance) P-C4' energy: -105.988 flat angles C4'-P-C4' energy: -106.778 flat angles P-C4'-P energy: -83.195 tors. eta vs tors. theta energy: -127.527 Dist. restrs. and SS energy: 17.787 (S_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: 176 Temperature: 1.250000 Total energy: -1560.458488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.458488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.731054 (E_RNA) where: Base-Base interactions energy: -1073.610 where: short stacking energy: -430.635 Base-Backbone interact. energy: -0.508 local terms energy: -513.612736 where: bonds (distance) C4'-P energy: -94.559 bonds (distance) P-C4' energy: -105.789 flat angles C4'-P-C4' energy: -123.534 flat angles P-C4'-P energy: -74.679 tors. eta vs tors. theta energy: -115.051 Dist. restrs. and SS energy: 27.273 (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: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1536.288740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.288740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.719861 (E_RNA) where: Base-Base interactions energy: -1084.459 where: short stacking energy: -437.763 Base-Backbone interact. energy: -3.200 local terms energy: -480.061372 where: bonds (distance) C4'-P energy: -99.899 bonds (distance) P-C4' energy: -106.854 flat angles C4'-P-C4' energy: -110.445 flat angles P-C4'-P energy: -44.441 tors. eta vs tors. theta energy: -118.421 Dist. restrs. and SS energy: 31.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1527.846817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.846817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.224976 (E_RNA) where: Base-Base interactions energy: -1066.348 where: short stacking energy: -407.869 Base-Backbone interact. energy: 1.392 local terms energy: -490.269799 where: bonds (distance) C4'-P energy: -99.116 bonds (distance) P-C4' energy: -121.168 flat angles C4'-P-C4' energy: -99.909 flat angles P-C4'-P energy: -67.016 tors. eta vs tors. theta energy: -103.061 Dist. restrs. and SS energy: 27.378 (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: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -2268.233835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.233835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.745816 (E_RNA) where: Base-Base interactions energy: -1564.540 where: short stacking energy: -614.924 Base-Backbone interact. energy: -2.390 local terms energy: -710.815399 where: bonds (distance) C4'-P energy: -136.761 bonds (distance) P-C4' energy: -135.927 flat angles C4'-P-C4' energy: -152.250 flat angles P-C4'-P energy: -109.436 tors. eta vs tors. theta energy: -176.441 Dist. restrs. and SS energy: 9.512 (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: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -2151.357497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.357497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.779557 (E_RNA) where: Base-Base interactions energy: -1524.109 where: short stacking energy: -600.848 Base-Backbone interact. energy: -1.272 local terms energy: -635.399030 where: bonds (distance) C4'-P energy: -125.182 bonds (distance) P-C4' energy: -110.912 flat angles C4'-P-C4' energy: -137.102 flat angles P-C4'-P energy: -92.111 tors. eta vs tors. theta energy: -170.092 Dist. restrs. and SS energy: 9.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -2059.697003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.697003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.960977 (E_RNA) where: Base-Base interactions energy: -1461.645 where: short stacking energy: -592.709 Base-Backbone interact. energy: 1.257 local terms energy: -616.573445 where: bonds (distance) C4'-P energy: -103.775 bonds (distance) P-C4' energy: -118.453 flat angles C4'-P-C4' energy: -146.580 flat angles P-C4'-P energy: -83.045 tors. eta vs tors. theta energy: -164.720 Dist. restrs. and SS energy: 17.264 (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: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1955.230681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.230681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.936222 (E_RNA) where: Base-Base interactions energy: -1377.617 where: short stacking energy: -564.626 Base-Backbone interact. energy: -0.198 local terms energy: -595.121147 where: bonds (distance) C4'-P energy: -111.319 bonds (distance) P-C4' energy: -110.600 flat angles C4'-P-C4' energy: -131.567 flat angles P-C4'-P energy: -78.553 tors. eta vs tors. theta energy: -163.083 Dist. restrs. and SS energy: 17.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1954.229236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.229236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.069546 (E_RNA) where: Base-Base interactions energy: -1386.178 where: short stacking energy: -572.619 Base-Backbone interact. energy: 0.500 local terms energy: -599.391592 where: bonds (distance) C4'-P energy: -122.899 bonds (distance) P-C4' energy: -105.236 flat angles C4'-P-C4' energy: -126.575 flat angles P-C4'-P energy: -82.892 tors. eta vs tors. theta energy: -161.790 Dist. restrs. and SS energy: 30.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1855.864107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.864107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.042277 (E_RNA) where: Base-Base interactions energy: -1307.497 where: short stacking energy: -524.402 Base-Backbone interact. energy: -4.153 local terms energy: -556.392572 where: bonds (distance) C4'-P energy: -109.153 bonds (distance) P-C4' energy: -100.011 flat angles C4'-P-C4' energy: -119.476 flat angles P-C4'-P energy: -82.618 tors. eta vs tors. theta energy: -145.134 Dist. restrs. and SS energy: 12.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1731.652364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.652364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.926864 (E_RNA) where: Base-Base interactions energy: -1205.962 where: short stacking energy: -493.583 Base-Backbone interact. energy: 4.780 local terms energy: -545.743954 where: bonds (distance) C4'-P energy: -113.073 bonds (distance) P-C4' energy: -100.122 flat angles C4'-P-C4' energy: -127.470 flat angles P-C4'-P energy: -75.758 tors. eta vs tors. theta energy: -129.321 Dist. restrs. and SS energy: 15.275 (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: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1624.252691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.252691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.554688 (E_RNA) where: Base-Base interactions energy: -1108.767 where: short stacking energy: -439.315 Base-Backbone interact. energy: -3.703 local terms energy: -535.084661 where: bonds (distance) C4'-P energy: -115.620 bonds (distance) P-C4' energy: -105.476 flat angles C4'-P-C4' energy: -120.793 flat angles P-C4'-P energy: -60.570 tors. eta vs tors. theta energy: -132.626 Dist. restrs. and SS energy: 23.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1519.671549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.671549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.295472 (E_RNA) where: Base-Base interactions energy: -1066.004 where: short stacking energy: -445.472 Base-Backbone interact. energy: -0.665 local terms energy: -480.626626 where: bonds (distance) C4'-P energy: -81.352 bonds (distance) P-C4' energy: -108.066 flat angles C4'-P-C4' energy: -111.794 flat angles P-C4'-P energy: -69.914 tors. eta vs tors. theta energy: -109.500 Dist. restrs. and SS energy: 27.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1452.754374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.754374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.898978 (E_RNA) where: Base-Base interactions energy: -1023.608 where: short stacking energy: -416.241 Base-Backbone interact. energy: 1.264 local terms energy: -463.555229 where: bonds (distance) C4'-P energy: -86.259 bonds (distance) P-C4' energy: -95.830 flat angles C4'-P-C4' energy: -100.042 flat angles P-C4'-P energy: -64.045 tors. eta vs tors. theta energy: -117.379 Dist. restrs. and SS energy: 33.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -2234.702344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.702344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.205002 (E_RNA) where: Base-Base interactions energy: -1563.642 where: short stacking energy: -654.699 Base-Backbone interact. energy: -0.935 local terms energy: -680.628132 where: bonds (distance) C4'-P energy: -122.426 bonds (distance) P-C4' energy: -131.826 flat angles C4'-P-C4' energy: -142.229 flat angles P-C4'-P energy: -105.520 tors. eta vs tors. theta energy: -178.627 Dist. restrs. and SS energy: 10.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -2167.056819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.056819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.451809 (E_RNA) where: Base-Base interactions energy: -1538.610 where: short stacking energy: -585.888 Base-Backbone interact. energy: -5.406 local terms energy: -633.436403 where: bonds (distance) C4'-P energy: -121.308 bonds (distance) P-C4' energy: -120.151 flat angles C4'-P-C4' energy: -131.568 flat angles P-C4'-P energy: -93.504 tors. eta vs tors. theta energy: -166.905 Dist. restrs. and SS energy: 10.395 (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: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -2089.780821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.780821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.827370 (E_RNA) where: Base-Base interactions energy: -1480.237 where: short stacking energy: -599.983 Base-Backbone interact. energy: -0.528 local terms energy: -630.062166 where: bonds (distance) C4'-P energy: -111.209 bonds (distance) P-C4' energy: -130.035 flat angles C4'-P-C4' energy: -133.757 flat angles P-C4'-P energy: -83.144 tors. eta vs tors. theta energy: -171.918 Dist. restrs. and SS energy: 21.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1975.276989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.276989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.698019 (E_RNA) where: Base-Base interactions energy: -1407.491 where: short stacking energy: -576.086 Base-Backbone interact. energy: -4.985 local terms energy: -579.221758 where: bonds (distance) C4'-P energy: -104.013 bonds (distance) P-C4' energy: -105.882 flat angles C4'-P-C4' energy: -135.038 flat angles P-C4'-P energy: -75.895 tors. eta vs tors. theta energy: -158.394 Dist. restrs. and SS energy: 16.421 (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: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1920.252068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.252068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.233798 (E_RNA) where: Base-Base interactions energy: -1381.085 where: short stacking energy: -529.296 Base-Backbone interact. energy: -0.191 local terms energy: -567.958053 where: bonds (distance) C4'-P energy: -103.407 bonds (distance) P-C4' energy: -120.217 flat angles C4'-P-C4' energy: -115.994 flat angles P-C4'-P energy: -74.591 tors. eta vs tors. theta energy: -153.748 Dist. restrs. and SS energy: 28.982 (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: 178 Temperature: 1.150000 Total energy: -1873.074027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.074027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.827681 (E_RNA) where: Base-Base interactions energy: -1299.845 where: short stacking energy: -523.516 Base-Backbone interact. energy: 0.319 local terms energy: -590.300952 where: bonds (distance) C4'-P energy: -128.482 bonds (distance) P-C4' energy: -108.969 flat angles C4'-P-C4' energy: -136.970 flat angles P-C4'-P energy: -62.777 tors. eta vs tors. theta energy: -153.103 Dist. restrs. and SS energy: 16.754 (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: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1732.968215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.968215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.568024 (E_RNA) where: Base-Base interactions energy: -1223.532 where: short stacking energy: -473.926 Base-Backbone interact. energy: 0.379 local terms energy: -525.415325 where: bonds (distance) C4'-P energy: -102.640 bonds (distance) P-C4' energy: -104.185 flat angles C4'-P-C4' energy: -121.472 flat angles P-C4'-P energy: -66.981 tors. eta vs tors. theta energy: -130.138 Dist. restrs. and SS energy: 15.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1612.968007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.968007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.253745 (E_RNA) where: Base-Base interactions energy: -1107.445 where: short stacking energy: -435.886 Base-Backbone interact. energy: 2.500 local terms energy: -527.308128 where: bonds (distance) C4'-P energy: -95.920 bonds (distance) P-C4' energy: -98.326 flat angles C4'-P-C4' energy: -118.508 flat angles P-C4'-P energy: -78.185 tors. eta vs tors. theta energy: -136.369 Dist. restrs. and SS energy: 19.286 (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: 178 Temperature: 1.300000 Total energy: -1515.731300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.731300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.210906 (E_RNA) where: Base-Base interactions energy: -1056.176 where: short stacking energy: -436.347 Base-Backbone interact. energy: -0.594 local terms energy: -481.440518 where: bonds (distance) C4'-P energy: -94.815 bonds (distance) P-C4' energy: -107.205 flat angles C4'-P-C4' energy: -94.585 flat angles P-C4'-P energy: -75.798 tors. eta vs tors. theta energy: -109.037 Dist. restrs. and SS energy: 22.480 (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: 178 Temperature: 1.350000 Total energy: -1472.510813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.510813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.592273 (E_RNA) where: Base-Base interactions energy: -1059.689 where: short stacking energy: -419.601 Base-Backbone interact. energy: -1.797 local terms energy: -443.106328 where: bonds (distance) C4'-P energy: -88.474 bonds (distance) P-C4' energy: -104.901 flat angles C4'-P-C4' energy: -106.724 flat angles P-C4'-P energy: -44.464 tors. eta vs tors. theta energy: -98.543 Dist. restrs. and SS energy: 32.081 (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: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -2235.896493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.896493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.111235 (E_RNA) where: Base-Base interactions energy: -1593.354 where: short stacking energy: -655.422 Base-Backbone interact. energy: -1.072 local terms energy: -651.684762 where: bonds (distance) C4'-P energy: -125.779 bonds (distance) P-C4' energy: -110.793 flat angles C4'-P-C4' energy: -142.941 flat angles P-C4'-P energy: -99.377 tors. eta vs tors. theta energy: -172.794 Dist. restrs. and SS energy: 10.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -2166.347419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.347419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.084020 (E_RNA) where: Base-Base interactions energy: -1538.687 where: short stacking energy: -625.924 Base-Backbone interact. energy: -1.349 local terms energy: -633.047664 where: bonds (distance) C4'-P energy: -132.304 bonds (distance) P-C4' energy: -124.344 flat angles C4'-P-C4' energy: -126.692 flat angles P-C4'-P energy: -74.604 tors. eta vs tors. theta energy: -175.103 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -2081.183864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.183864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.745971 (E_RNA) where: Base-Base interactions energy: -1487.705 where: short stacking energy: -610.315 Base-Backbone interact. energy: -4.172 local terms energy: -608.868366 where: bonds (distance) C4'-P energy: -100.225 bonds (distance) P-C4' energy: -122.330 flat angles C4'-P-C4' energy: -135.814 flat angles P-C4'-P energy: -76.110 tors. eta vs tors. theta energy: -174.390 Dist. restrs. and SS energy: 19.562 (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: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -2014.599950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.599950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.335810 (E_RNA) where: Base-Base interactions energy: -1446.833 where: short stacking energy: -603.130 Base-Backbone interact. energy: 2.720 local terms energy: -590.223241 where: bonds (distance) C4'-P energy: -102.714 bonds (distance) P-C4' energy: -109.999 flat angles C4'-P-C4' energy: -116.922 flat angles P-C4'-P energy: -85.314 tors. eta vs tors. theta energy: -175.275 Dist. restrs. and SS energy: 19.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1969.169481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.169481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.332661 (E_RNA) where: Base-Base interactions energy: -1412.952 where: short stacking energy: -561.151 Base-Backbone interact. energy: -1.423 local terms energy: -589.957205 where: bonds (distance) C4'-P energy: -102.210 bonds (distance) P-C4' energy: -121.473 flat angles C4'-P-C4' energy: -133.285 flat angles P-C4'-P energy: -78.418 tors. eta vs tors. theta energy: -154.572 Dist. restrs. and SS energy: 35.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1895.189577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.189577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.306852 (E_RNA) where: Base-Base interactions energy: -1334.828 where: short stacking energy: -523.523 Base-Backbone interact. energy: 1.356 local terms energy: -574.834440 where: bonds (distance) C4'-P energy: -116.187 bonds (distance) P-C4' energy: -116.045 flat angles C4'-P-C4' energy: -115.980 flat angles P-C4'-P energy: -78.343 tors. eta vs tors. theta energy: -148.279 Dist. restrs. and SS energy: 13.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1774.791059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.791059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.287011 (E_RNA) where: Base-Base interactions energy: -1232.064 where: short stacking energy: -529.175 Base-Backbone interact. energy: -3.464 local terms energy: -558.758717 where: bonds (distance) C4'-P energy: -93.451 bonds (distance) P-C4' energy: -101.393 flat angles C4'-P-C4' energy: -127.186 flat angles P-C4'-P energy: -87.587 tors. eta vs tors. theta energy: -149.142 Dist. restrs. and SS energy: 19.496 (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: 179 Temperature: 1.250000 Total energy: -1610.133521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.133521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.989623 (E_RNA) where: Base-Base interactions energy: -1120.199 where: short stacking energy: -456.988 Base-Backbone interact. energy: -0.868 local terms energy: -507.921694 where: bonds (distance) C4'-P energy: -111.791 bonds (distance) P-C4' energy: -90.561 flat angles C4'-P-C4' energy: -114.977 flat angles P-C4'-P energy: -66.531 tors. eta vs tors. theta energy: -124.061 Dist. restrs. and SS energy: 18.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1549.454513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.454513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.378917 (E_RNA) where: Base-Base interactions energy: -1071.619 where: short stacking energy: -426.403 Base-Backbone interact. energy: -1.408 local terms energy: -499.351346 where: bonds (distance) C4'-P energy: -96.889 bonds (distance) P-C4' energy: -123.865 flat angles C4'-P-C4' energy: -109.449 flat angles P-C4'-P energy: -56.062 tors. eta vs tors. theta energy: -113.086 Dist. restrs. and SS energy: 22.924 (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: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1455.568165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.568165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.101341 (E_RNA) where: Base-Base interactions energy: -1032.562 where: short stacking energy: -395.580 Base-Backbone interact. energy: 1.795 local terms energy: -452.334838 where: bonds (distance) C4'-P energy: -97.947 bonds (distance) P-C4' energy: -91.863 flat angles C4'-P-C4' energy: -108.128 flat angles P-C4'-P energy: -52.880 tors. eta vs tors. theta energy: -101.518 Dist. restrs. and SS energy: 27.533 (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: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -2222.220430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.220430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.608004 (E_RNA) where: Base-Base interactions energy: -1566.827 where: short stacking energy: -634.774 Base-Backbone interact. energy: -5.280 local terms energy: -661.500839 where: bonds (distance) C4'-P energy: -126.772 bonds (distance) P-C4' energy: -120.695 flat angles C4'-P-C4' energy: -141.679 flat angles P-C4'-P energy: -94.127 tors. eta vs tors. theta energy: -178.228 Dist. restrs. and SS energy: 11.388 (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: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -2175.643064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.643064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.185047 (E_RNA) where: Base-Base interactions energy: -1547.898 where: short stacking energy: -631.561 Base-Backbone interact. energy: 3.486 local terms energy: -641.772179 where: bonds (distance) C4'-P energy: -127.286 bonds (distance) P-C4' energy: -114.970 flat angles C4'-P-C4' energy: -130.330 flat angles P-C4'-P energy: -90.107 tors. eta vs tors. theta energy: -179.079 Dist. restrs. and SS energy: 10.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -2071.610941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.610941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.135389 (E_RNA) where: Base-Base interactions energy: -1476.170 where: short stacking energy: -608.664 Base-Backbone interact. energy: 4.593 local terms energy: -618.557711 where: bonds (distance) C4'-P energy: -116.967 bonds (distance) P-C4' energy: -110.603 flat angles C4'-P-C4' energy: -141.610 flat angles P-C4'-P energy: -86.698 tors. eta vs tors. theta energy: -162.679 Dist. restrs. and SS energy: 18.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1991.070875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.070875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.725284 (E_RNA) where: Base-Base interactions energy: -1388.813 where: short stacking energy: -562.539 Base-Backbone interact. energy: -4.216 local terms energy: -614.695842 where: bonds (distance) C4'-P energy: -102.527 bonds (distance) P-C4' energy: -125.542 flat angles C4'-P-C4' energy: -130.050 flat angles P-C4'-P energy: -91.436 tors. eta vs tors. theta energy: -165.142 Dist. restrs. and SS energy: 16.654 (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: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1959.950201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.950201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.483593 (E_RNA) where: Base-Base interactions energy: -1389.934 where: short stacking energy: -550.516 Base-Backbone interact. energy: 3.017 local terms energy: -591.566898 where: bonds (distance) C4'-P energy: -99.389 bonds (distance) P-C4' energy: -110.338 flat angles C4'-P-C4' energy: -119.860 flat angles P-C4'-P energy: -91.056 tors. eta vs tors. theta energy: -170.925 Dist. restrs. and SS energy: 18.533 (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: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1835.371675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.371675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.018254 (E_RNA) where: Base-Base interactions energy: -1269.466 where: short stacking energy: -503.966 Base-Backbone interact. energy: -0.873 local terms energy: -581.679482 where: bonds (distance) C4'-P energy: -114.680 bonds (distance) P-C4' energy: -108.713 flat angles C4'-P-C4' energy: -126.048 flat angles P-C4'-P energy: -78.286 tors. eta vs tors. theta energy: -153.953 Dist. restrs. and SS energy: 16.647 (S_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: 180 Temperature: 1.200000 Total energy: -1747.855351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.855351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.328263 (E_RNA) where: Base-Base interactions energy: -1247.677 where: short stacking energy: -519.427 Base-Backbone interact. energy: 0.889 local terms energy: -527.539709 where: bonds (distance) C4'-P energy: -87.808 bonds (distance) P-C4' energy: -108.601 flat angles C4'-P-C4' energy: -115.965 flat angles P-C4'-P energy: -73.669 tors. eta vs tors. theta energy: -141.496 Dist. restrs. and SS energy: 26.473 (S_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: 180 Temperature: 1.250000 Total energy: -1604.829768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.829768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.497166 (E_RNA) where: Base-Base interactions energy: -1127.983 where: short stacking energy: -442.287 Base-Backbone interact. energy: -1.555 local terms energy: -498.959733 where: bonds (distance) C4'-P energy: -94.990 bonds (distance) P-C4' energy: -112.363 flat angles C4'-P-C4' energy: -113.398 flat angles P-C4'-P energy: -73.981 tors. eta vs tors. theta energy: -104.228 Dist. restrs. and SS energy: 23.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1538.446480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.446480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.646830 (E_RNA) where: Base-Base interactions energy: -1059.727 where: short stacking energy: -418.477 Base-Backbone interact. energy: 1.240 local terms energy: -505.160227 where: bonds (distance) C4'-P energy: -98.957 bonds (distance) P-C4' energy: -111.995 flat angles C4'-P-C4' energy: -104.747 flat angles P-C4'-P energy: -72.993 tors. eta vs tors. theta energy: -116.469 Dist. restrs. and SS energy: 25.200 (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: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1478.593437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.593437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.315524 (E_RNA) where: Base-Base interactions energy: -1040.651 where: short stacking energy: -434.753 Base-Backbone interact. energy: 3.465 local terms energy: -466.129389 where: bonds (distance) C4'-P energy: -109.938 bonds (distance) P-C4' energy: -99.977 flat angles C4'-P-C4' energy: -96.079 flat angles P-C4'-P energy: -54.372 tors. eta vs tors. theta energy: -105.764 Dist. restrs. and SS energy: 24.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -2251.564242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.564242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.059318 (E_RNA) where: Base-Base interactions energy: -1588.312 where: short stacking energy: -648.926 Base-Backbone interact. energy: -1.103 local terms energy: -673.644176 where: bonds (distance) C4'-P energy: -121.306 bonds (distance) P-C4' energy: -137.615 flat angles C4'-P-C4' energy: -144.897 flat angles P-C4'-P energy: -90.437 tors. eta vs tors. theta energy: -179.388 Dist. restrs. and SS energy: 11.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -2175.486797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.486797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.554854 (E_RNA) where: Base-Base interactions energy: -1558.779 where: short stacking energy: -649.502 Base-Backbone interact. energy: -2.424 local terms energy: -625.351442 where: bonds (distance) C4'-P energy: -113.159 bonds (distance) P-C4' energy: -120.678 flat angles C4'-P-C4' energy: -137.702 flat angles P-C4'-P energy: -82.814 tors. eta vs tors. theta energy: -170.999 Dist. restrs. and SS energy: 11.068 (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: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -2083.404927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.404927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.558986 (E_RNA) where: Base-Base interactions energy: -1452.578 where: short stacking energy: -589.680 Base-Backbone interact. energy: -0.127 local terms energy: -651.853831 where: bonds (distance) C4'-P energy: -123.947 bonds (distance) P-C4' energy: -122.817 flat angles C4'-P-C4' energy: -143.462 flat angles P-C4'-P energy: -85.721 tors. eta vs tors. theta energy: -175.907 Dist. restrs. and SS energy: 21.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -2039.640347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.640347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.190505 (E_RNA) where: Base-Base interactions energy: -1430.089 where: short stacking energy: -579.022 Base-Backbone interact. energy: -1.312 local terms energy: -622.789624 where: bonds (distance) C4'-P energy: -128.932 bonds (distance) P-C4' energy: -119.459 flat angles C4'-P-C4' energy: -116.495 flat angles P-C4'-P energy: -94.094 tors. eta vs tors. theta energy: -163.809 Dist. restrs. and SS energy: 14.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1960.099775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.099775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.479106 (E_RNA) where: Base-Base interactions energy: -1380.781 where: short stacking energy: -544.974 Base-Backbone interact. energy: -0.858 local terms energy: -607.840827 where: bonds (distance) C4'-P energy: -101.561 bonds (distance) P-C4' energy: -103.783 flat angles C4'-P-C4' energy: -138.250 flat angles P-C4'-P energy: -97.210 tors. eta vs tors. theta energy: -167.037 Dist. restrs. and SS energy: 29.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1829.261976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.261976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.915228 (E_RNA) where: Base-Base interactions energy: -1282.149 where: short stacking energy: -516.486 Base-Backbone interact. energy: -2.267 local terms energy: -557.500031 where: bonds (distance) C4'-P energy: -106.061 bonds (distance) P-C4' energy: -99.865 flat angles C4'-P-C4' energy: -137.244 flat angles P-C4'-P energy: -80.654 tors. eta vs tors. theta energy: -133.677 Dist. restrs. and SS energy: 12.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1771.202075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.202075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.076159 (E_RNA) where: Base-Base interactions energy: -1242.120 where: short stacking energy: -501.916 Base-Backbone interact. energy: -4.653 local terms energy: -541.303411 where: bonds (distance) C4'-P energy: -91.362 bonds (distance) P-C4' energy: -94.448 flat angles C4'-P-C4' energy: -133.491 flat angles P-C4'-P energy: -73.148 tors. eta vs tors. theta energy: -148.854 Dist. restrs. and SS energy: 16.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1611.862305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.862305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.036802 (E_RNA) where: Base-Base interactions energy: -1100.500 where: short stacking energy: -435.976 Base-Backbone interact. energy: -2.112 local terms energy: -524.424618 where: bonds (distance) C4'-P energy: -99.396 bonds (distance) P-C4' energy: -109.850 flat angles C4'-P-C4' energy: -116.258 flat angles P-C4'-P energy: -69.518 tors. eta vs tors. theta energy: -129.403 Dist. restrs. and SS energy: 15.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1615.686637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.686637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.557085 (E_RNA) where: Base-Base interactions energy: -1139.664 where: short stacking energy: -443.824 Base-Backbone interact. energy: -1.537 local terms energy: -490.356814 where: bonds (distance) C4'-P energy: -90.021 bonds (distance) P-C4' energy: -98.613 flat angles C4'-P-C4' energy: -107.435 flat angles P-C4'-P energy: -76.341 tors. eta vs tors. theta energy: -117.946 Dist. restrs. and SS energy: 15.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1426.956309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.956309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.426632 (E_RNA) where: Base-Base interactions energy: -1036.687 where: short stacking energy: -400.345 Base-Backbone interact. energy: 2.320 local terms energy: -433.059650 where: bonds (distance) C4'-P energy: -85.313 bonds (distance) P-C4' energy: -95.085 flat angles C4'-P-C4' energy: -111.378 flat angles P-C4'-P energy: -49.793 tors. eta vs tors. theta energy: -91.490 Dist. restrs. and SS energy: 40.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -2259.235714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.235714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.656754 (E_RNA) where: Base-Base interactions energy: -1577.821 where: short stacking energy: -640.912 Base-Backbone interact. energy: -1.047 local terms energy: -690.789008 where: bonds (distance) C4'-P energy: -128.249 bonds (distance) P-C4' energy: -127.804 flat angles C4'-P-C4' energy: -137.137 flat angles P-C4'-P energy: -110.449 tors. eta vs tors. theta energy: -187.149 Dist. restrs. and SS energy: 10.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -2141.976315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.976315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.354513 (E_RNA) where: Base-Base interactions energy: -1490.359 where: short stacking energy: -605.983 Base-Backbone interact. energy: 0.016 local terms energy: -662.011472 where: bonds (distance) C4'-P energy: -115.484 bonds (distance) P-C4' energy: -122.992 flat angles C4'-P-C4' energy: -145.584 flat angles P-C4'-P energy: -97.532 tors. eta vs tors. theta energy: -180.420 Dist. restrs. and SS energy: 10.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -2103.779027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.779027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.562690 (E_RNA) where: Base-Base interactions energy: -1482.539 where: short stacking energy: -597.334 Base-Backbone interact. energy: -3.302 local terms energy: -634.722670 where: bonds (distance) C4'-P energy: -110.375 bonds (distance) P-C4' energy: -129.592 flat angles C4'-P-C4' energy: -131.173 flat angles P-C4'-P energy: -90.502 tors. eta vs tors. theta energy: -173.081 Dist. restrs. and SS energy: 16.784 (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: 182 Temperature: 1.050000 Total energy: -2030.140125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.140125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.911344 (E_RNA) where: Base-Base interactions energy: -1429.582 where: short stacking energy: -587.416 Base-Backbone interact. energy: -3.481 local terms energy: -607.848877 where: bonds (distance) C4'-P energy: -113.246 bonds (distance) P-C4' energy: -105.504 flat angles C4'-P-C4' energy: -141.536 flat angles P-C4'-P energy: -83.554 tors. eta vs tors. theta energy: -164.009 Dist. restrs. and SS energy: 10.771 (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: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1955.701178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.701178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.101863 (E_RNA) where: Base-Base interactions energy: -1349.372 where: short stacking energy: -556.567 Base-Backbone interact. energy: -0.323 local terms energy: -629.406741 where: bonds (distance) C4'-P energy: -129.963 bonds (distance) P-C4' energy: -133.941 flat angles C4'-P-C4' energy: -120.687 flat angles P-C4'-P energy: -88.292 tors. eta vs tors. theta energy: -156.524 Dist. restrs. and SS energy: 23.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1826.763255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.763255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.668375 (E_RNA) where: Base-Base interactions energy: -1302.462 where: short stacking energy: -507.386 Base-Backbone interact. energy: -3.993 local terms energy: -533.213172 where: bonds (distance) C4'-P energy: -99.835 bonds (distance) P-C4' energy: -116.140 flat angles C4'-P-C4' energy: -117.502 flat angles P-C4'-P energy: -75.561 tors. eta vs tors. theta energy: -124.176 Dist. restrs. and SS energy: 12.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1770.917785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.917785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.314135 (E_RNA) where: Base-Base interactions energy: -1233.297 where: short stacking energy: -540.437 Base-Backbone interact. energy: 3.388 local terms energy: -558.405267 where: bonds (distance) C4'-P energy: -112.588 bonds (distance) P-C4' energy: -99.233 flat angles C4'-P-C4' energy: -117.094 flat angles P-C4'-P energy: -79.855 tors. eta vs tors. theta energy: -149.636 Dist. restrs. and SS energy: 17.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1616.811090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.811090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.571652 (E_RNA) where: Base-Base interactions energy: -1150.734 where: short stacking energy: -452.668 Base-Backbone interact. energy: 3.143 local terms energy: -485.980794 where: bonds (distance) C4'-P energy: -104.592 bonds (distance) P-C4' energy: -81.410 flat angles C4'-P-C4' energy: -103.746 flat angles P-C4'-P energy: -80.984 tors. eta vs tors. theta energy: -115.249 Dist. restrs. and SS energy: 16.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1551.400431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.400431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.572705 (E_RNA) where: Base-Base interactions energy: -1071.521 where: short stacking energy: -433.569 Base-Backbone interact. energy: 0.059 local terms energy: -497.110708 where: bonds (distance) C4'-P energy: -95.554 bonds (distance) P-C4' energy: -97.974 flat angles C4'-P-C4' energy: -116.845 flat angles P-C4'-P energy: -65.716 tors. eta vs tors. theta energy: -121.022 Dist. restrs. and SS energy: 17.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1394.225522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.225522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.162487 (E_RNA) where: Base-Base interactions energy: -990.211 where: short stacking energy: -383.202 Base-Backbone interact. energy: 6.491 local terms energy: -432.442769 where: bonds (distance) C4'-P energy: -74.582 bonds (distance) P-C4' energy: -94.526 flat angles C4'-P-C4' energy: -102.566 flat angles P-C4'-P energy: -63.640 tors. eta vs tors. theta energy: -97.128 Dist. restrs. and SS energy: 21.937 (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: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -2264.671418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.671418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.906515 (E_RNA) where: Base-Base interactions energy: -1599.332 where: short stacking energy: -620.285 Base-Backbone interact. energy: 0.486 local terms energy: -677.060038 where: bonds (distance) C4'-P energy: -125.261 bonds (distance) P-C4' energy: -116.080 flat angles C4'-P-C4' energy: -150.203 flat angles P-C4'-P energy: -98.520 tors. eta vs tors. theta energy: -186.997 Dist. restrs. and SS energy: 11.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -2114.774169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.774169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.339991 (E_RNA) where: Base-Base interactions energy: -1462.575 where: short stacking energy: -606.406 Base-Backbone interact. energy: -2.893 local terms energy: -661.871919 where: bonds (distance) C4'-P energy: -128.443 bonds (distance) P-C4' energy: -124.638 flat angles C4'-P-C4' energy: -134.099 flat angles P-C4'-P energy: -98.250 tors. eta vs tors. theta energy: -176.442 Dist. restrs. and SS energy: 12.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -2093.838943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.838943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.165418 (E_RNA) where: Base-Base interactions energy: -1457.237 where: short stacking energy: -582.271 Base-Backbone interact. energy: -1.914 local terms energy: -655.014463 where: bonds (distance) C4'-P energy: -118.619 bonds (distance) P-C4' energy: -126.585 flat angles C4'-P-C4' energy: -130.481 flat angles P-C4'-P energy: -103.687 tors. eta vs tors. theta energy: -175.642 Dist. restrs. and SS energy: 20.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -2017.406659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.406659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.269591 (E_RNA) where: Base-Base interactions energy: -1408.448 where: short stacking energy: -593.494 Base-Backbone interact. energy: -4.634 local terms energy: -616.186933 where: bonds (distance) C4'-P energy: -96.332 bonds (distance) P-C4' energy: -117.992 flat angles C4'-P-C4' energy: -130.413 flat angles P-C4'-P energy: -97.134 tors. eta vs tors. theta energy: -174.315 Dist. restrs. and SS energy: 11.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1970.120914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.120914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.578097 (E_RNA) where: Base-Base interactions energy: -1405.739 where: short stacking energy: -580.498 Base-Backbone interact. energy: -3.728 local terms energy: -585.111470 where: bonds (distance) C4'-P energy: -99.832 bonds (distance) P-C4' energy: -106.159 flat angles C4'-P-C4' energy: -141.085 flat angles P-C4'-P energy: -74.097 tors. eta vs tors. theta energy: -163.938 Dist. restrs. and SS energy: 24.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1886.487329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.487329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.384076 (E_RNA) where: Base-Base interactions energy: -1318.573 where: short stacking energy: -523.888 Base-Backbone interact. energy: -3.215 local terms energy: -578.595768 where: bonds (distance) C4'-P energy: -121.892 bonds (distance) P-C4' energy: -105.863 flat angles C4'-P-C4' energy: -119.838 flat angles P-C4'-P energy: -83.858 tors. eta vs tors. theta energy: -147.144 Dist. restrs. and SS energy: 13.897 (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: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1740.572370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.572370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.046155 (E_RNA) where: Base-Base interactions energy: -1213.459 where: short stacking energy: -490.795 Base-Backbone interact. energy: -0.388 local terms energy: -544.199093 where: bonds (distance) C4'-P energy: -105.460 bonds (distance) P-C4' energy: -108.885 flat angles C4'-P-C4' energy: -108.331 flat angles P-C4'-P energy: -76.205 tors. eta vs tors. theta energy: -145.319 Dist. restrs. and SS energy: 17.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1633.878158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.878158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.337781 (E_RNA) where: Base-Base interactions energy: -1155.479 where: short stacking energy: -457.757 Base-Backbone interact. energy: -0.502 local terms energy: -501.356580 where: bonds (distance) C4'-P energy: -97.606 bonds (distance) P-C4' energy: -92.677 flat angles C4'-P-C4' energy: -114.073 flat angles P-C4'-P energy: -68.765 tors. eta vs tors. theta energy: -128.236 Dist. restrs. and SS energy: 23.460 (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: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1504.895171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.895171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.085808 (E_RNA) where: Base-Base interactions energy: -1070.176 where: short stacking energy: -435.454 Base-Backbone interact. energy: 4.673 local terms energy: -471.582944 where: bonds (distance) C4'-P energy: -75.298 bonds (distance) P-C4' energy: -110.963 flat angles C4'-P-C4' energy: -102.617 flat angles P-C4'-P energy: -68.467 tors. eta vs tors. theta energy: -114.237 Dist. restrs. and SS energy: 32.191 (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: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1431.777004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.777004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.648315 (E_RNA) where: Base-Base interactions energy: -1012.864 where: short stacking energy: -384.278 Base-Backbone interact. energy: 3.337 local terms energy: -450.121725 where: bonds (distance) C4'-P energy: -104.292 bonds (distance) P-C4' energy: -74.596 flat angles C4'-P-C4' energy: -103.697 flat angles P-C4'-P energy: -74.233 tors. eta vs tors. theta energy: -93.304 Dist. restrs. and SS energy: 27.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -2263.426868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.426868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.722970 (E_RNA) where: Base-Base interactions energy: -1584.964 where: short stacking energy: -632.797 Base-Backbone interact. energy: -1.640 local terms energy: -687.118229 where: bonds (distance) C4'-P energy: -126.451 bonds (distance) P-C4' energy: -134.422 flat angles C4'-P-C4' energy: -142.824 flat angles P-C4'-P energy: -104.590 tors. eta vs tors. theta energy: -178.831 Dist. restrs. and SS energy: 10.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -2167.187092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.187092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.291882 (E_RNA) where: Base-Base interactions energy: -1496.711 where: short stacking energy: -591.756 Base-Backbone interact. energy: 4.029 local terms energy: -688.609774 where: bonds (distance) C4'-P energy: -121.438 bonds (distance) P-C4' energy: -133.603 flat angles C4'-P-C4' energy: -148.909 flat angles P-C4'-P energy: -98.837 tors. eta vs tors. theta energy: -185.822 Dist. restrs. and SS energy: 14.105 (S_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: -2108.714846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.714846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.983081 (E_RNA) where: Base-Base interactions energy: -1471.561 where: short stacking energy: -604.789 Base-Backbone interact. energy: 0.420 local terms energy: -650.842624 where: bonds (distance) C4'-P energy: -125.919 bonds (distance) P-C4' energy: -120.931 flat angles C4'-P-C4' energy: -140.760 flat angles P-C4'-P energy: -85.585 tors. eta vs tors. theta energy: -177.647 Dist. restrs. and SS energy: 13.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -2032.414258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.414258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.043541 (E_RNA) where: Base-Base interactions energy: -1427.825 where: short stacking energy: -582.011 Base-Backbone interact. energy: -3.025 local terms energy: -624.193843 where: bonds (distance) C4'-P energy: -117.312 bonds (distance) P-C4' energy: -130.373 flat angles C4'-P-C4' energy: -131.481 flat angles P-C4'-P energy: -87.705 tors. eta vs tors. theta energy: -157.323 Dist. restrs. and SS energy: 22.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1952.036327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.036327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.098459 (E_RNA) where: Base-Base interactions energy: -1383.953 where: short stacking energy: -570.506 Base-Backbone interact. energy: -2.730 local terms energy: -588.415280 where: bonds (distance) C4'-P energy: -120.967 bonds (distance) P-C4' energy: -109.017 flat angles C4'-P-C4' energy: -117.511 flat angles P-C4'-P energy: -85.202 tors. eta vs tors. theta energy: -155.719 Dist. restrs. and SS energy: 23.062 (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: 184 Temperature: 1.150000 Total energy: -1862.138861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.138861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.267837 (E_RNA) where: Base-Base interactions energy: -1331.984 where: short stacking energy: -547.704 Base-Backbone interact. energy: -0.639 local terms energy: -544.644231 where: bonds (distance) C4'-P energy: -83.177 bonds (distance) P-C4' energy: -103.575 flat angles C4'-P-C4' energy: -133.175 flat angles P-C4'-P energy: -73.524 tors. eta vs tors. theta energy: -151.193 Dist. restrs. and SS energy: 15.129 (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: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1696.241267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.241267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.020627 (E_RNA) where: Base-Base interactions energy: -1188.349 where: short stacking energy: -480.985 Base-Backbone interact. energy: -0.310 local terms energy: -524.361620 where: bonds (distance) C4'-P energy: -104.400 bonds (distance) P-C4' energy: -95.445 flat angles C4'-P-C4' energy: -119.425 flat angles P-C4'-P energy: -72.402 tors. eta vs tors. theta energy: -132.690 Dist. restrs. and SS energy: 16.779 (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: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1615.447269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.447269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.910210 (E_RNA) where: Base-Base interactions energy: -1119.625 where: short stacking energy: -433.825 Base-Backbone interact. energy: -0.745 local terms energy: -515.540229 where: bonds (distance) C4'-P energy: -103.608 bonds (distance) P-C4' energy: -99.823 flat angles C4'-P-C4' energy: -132.460 flat angles P-C4'-P energy: -76.488 tors. eta vs tors. theta energy: -103.161 Dist. restrs. and SS energy: 20.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1492.876961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.876961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.457902 (E_RNA) where: Base-Base interactions energy: -1052.283 where: short stacking energy: -424.958 Base-Backbone interact. energy: 0.878 local terms energy: -471.053245 where: bonds (distance) C4'-P energy: -110.755 bonds (distance) P-C4' energy: -74.932 flat angles C4'-P-C4' energy: -113.821 flat angles P-C4'-P energy: -58.873 tors. eta vs tors. theta energy: -112.673 Dist. restrs. and SS energy: 29.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1406.041124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.041124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.772014 (E_RNA) where: Base-Base interactions energy: -949.807 where: short stacking energy: -402.830 Base-Backbone interact. energy: 1.793 local terms energy: -485.757219 where: bonds (distance) C4'-P energy: -90.301 bonds (distance) P-C4' energy: -92.095 flat angles C4'-P-C4' energy: -125.815 flat angles P-C4'-P energy: -67.179 tors. eta vs tors. theta energy: -110.367 Dist. restrs. and SS energy: 27.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -2262.063562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.063562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.734440 (E_RNA) where: Base-Base interactions energy: -1579.931 where: short stacking energy: -655.034 Base-Backbone interact. energy: -3.024 local terms energy: -688.779941 where: bonds (distance) C4'-P energy: -134.845 bonds (distance) P-C4' energy: -130.694 flat angles C4'-P-C4' energy: -146.821 flat angles P-C4'-P energy: -90.520 tors. eta vs tors. theta energy: -185.900 Dist. restrs. and SS energy: 9.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -2169.344644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.344644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.365650 (E_RNA) where: Base-Base interactions energy: -1543.797 where: short stacking energy: -615.868 Base-Backbone interact. energy: -3.798 local terms energy: -637.770571 where: bonds (distance) C4'-P energy: -122.789 bonds (distance) P-C4' energy: -103.935 flat angles C4'-P-C4' energy: -141.153 flat angles P-C4'-P energy: -92.582 tors. eta vs tors. theta energy: -177.311 Dist. restrs. and SS energy: 16.021 (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: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -2089.998783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.998783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.850882 (E_RNA) where: Base-Base interactions energy: -1483.155 where: short stacking energy: -622.809 Base-Backbone interact. energy: 4.729 local terms energy: -625.424887 where: bonds (distance) C4'-P energy: -108.416 bonds (distance) P-C4' energy: -112.564 flat angles C4'-P-C4' energy: -138.408 flat angles P-C4'-P energy: -93.680 tors. eta vs tors. theta energy: -172.356 Dist. restrs. and SS energy: 13.852 (S_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: 185 Temperature: 1.050000 Total energy: -2065.007041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.007041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.195303 (E_RNA) where: Base-Base interactions energy: -1438.630 where: short stacking energy: -600.217 Base-Backbone interact. energy: -2.026 local terms energy: -640.539207 where: bonds (distance) C4'-P energy: -121.953 bonds (distance) P-C4' energy: -120.392 flat angles C4'-P-C4' energy: -141.351 flat angles P-C4'-P energy: -85.093 tors. eta vs tors. theta energy: -171.750 Dist. restrs. and SS energy: 16.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1954.345240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.345240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.870483 (E_RNA) where: Base-Base interactions energy: -1362.225 where: short stacking energy: -574.176 Base-Backbone interact. energy: -1.003 local terms energy: -621.642709 where: bonds (distance) C4'-P energy: -122.761 bonds (distance) P-C4' energy: -128.358 flat angles C4'-P-C4' energy: -119.183 flat angles P-C4'-P energy: -85.545 tors. eta vs tors. theta energy: -165.796 Dist. restrs. and SS energy: 30.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1884.122986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.122986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.065069 (E_RNA) where: Base-Base interactions energy: -1335.055 where: short stacking energy: -537.367 Base-Backbone interact. energy: 6.926 local terms energy: -572.936773 where: bonds (distance) C4'-P energy: -114.378 bonds (distance) P-C4' energy: -110.784 flat angles C4'-P-C4' energy: -117.377 flat angles P-C4'-P energy: -78.130 tors. eta vs tors. theta energy: -152.268 Dist. restrs. and SS energy: 16.942 (S_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: 185 Temperature: 1.200000 Total energy: -1710.362011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.362011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.230019 (E_RNA) where: Base-Base interactions energy: -1175.319 where: short stacking energy: -452.861 Base-Backbone interact. energy: -1.377 local terms energy: -552.533834 where: bonds (distance) C4'-P energy: -122.015 bonds (distance) P-C4' energy: -97.684 flat angles C4'-P-C4' energy: -121.007 flat angles P-C4'-P energy: -82.752 tors. eta vs tors. theta energy: -129.077 Dist. restrs. and SS energy: 18.868 (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: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1606.517054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.517054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.888491 (E_RNA) where: Base-Base interactions energy: -1119.282 where: short stacking energy: -475.741 Base-Backbone interact. energy: 0.045 local terms energy: -508.651956 where: bonds (distance) C4'-P energy: -85.609 bonds (distance) P-C4' energy: -104.513 flat angles C4'-P-C4' energy: -109.645 flat angles P-C4'-P energy: -79.005 tors. eta vs tors. theta energy: -129.880 Dist. restrs. and SS energy: 21.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1530.749414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.749414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.070098 (E_RNA) where: Base-Base interactions energy: -1106.391 where: short stacking energy: -433.897 Base-Backbone interact. energy: 2.081 local terms energy: -461.760442 where: bonds (distance) C4'-P energy: -79.804 bonds (distance) P-C4' energy: -100.711 flat angles C4'-P-C4' energy: -101.165 flat angles P-C4'-P energy: -67.964 tors. eta vs tors. theta energy: -112.116 Dist. restrs. and SS energy: 35.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1527.413804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.413804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.687755 (E_RNA) where: Base-Base interactions energy: -1089.326 where: short stacking energy: -443.088 Base-Backbone interact. energy: -0.175 local terms energy: -476.187146 where: bonds (distance) C4'-P energy: -102.145 bonds (distance) P-C4' energy: -91.406 flat angles C4'-P-C4' energy: -103.509 flat angles P-C4'-P energy: -62.477 tors. eta vs tors. theta energy: -116.651 Dist. restrs. and SS energy: 38.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -2260.315858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.315858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.427847 (E_RNA) where: Base-Base interactions energy: -1601.853 where: short stacking energy: -642.788 Base-Backbone interact. energy: 0.468 local terms energy: -671.042995 where: bonds (distance) C4'-P energy: -125.798 bonds (distance) P-C4' energy: -118.650 flat angles C4'-P-C4' energy: -140.618 flat angles P-C4'-P energy: -97.733 tors. eta vs tors. theta energy: -188.244 Dist. restrs. and SS energy: 12.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -2127.855254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.855254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.048054 (E_RNA) where: Base-Base interactions energy: -1469.686 where: short stacking energy: -591.457 Base-Backbone interact. energy: -1.953 local terms energy: -670.409597 where: bonds (distance) C4'-P energy: -128.905 bonds (distance) P-C4' energy: -136.487 flat angles C4'-P-C4' energy: -146.846 flat angles P-C4'-P energy: -77.545 tors. eta vs tors. theta energy: -180.626 Dist. restrs. and SS energy: 14.193 (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: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -2119.276095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.276095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.289432 (E_RNA) where: Base-Base interactions energy: -1470.593 where: short stacking energy: -619.353 Base-Backbone interact. energy: -4.269 local terms energy: -655.427690 where: bonds (distance) C4'-P energy: -120.275 bonds (distance) P-C4' energy: -133.376 flat angles C4'-P-C4' energy: -134.078 flat angles P-C4'-P energy: -91.299 tors. eta vs tors. theta energy: -176.400 Dist. restrs. and SS energy: 11.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -2046.712586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.712586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.479630 (E_RNA) where: Base-Base interactions energy: -1474.282 where: short stacking energy: -609.840 Base-Backbone interact. energy: 5.819 local terms energy: -601.016169 where: bonds (distance) C4'-P energy: -99.076 bonds (distance) P-C4' energy: -107.968 flat angles C4'-P-C4' energy: -131.776 flat angles P-C4'-P energy: -88.479 tors. eta vs tors. theta energy: -173.716 Dist. restrs. and SS energy: 22.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1973.770536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.770536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.478617 (E_RNA) where: Base-Base interactions energy: -1379.546 where: short stacking energy: -552.360 Base-Backbone interact. energy: 4.128 local terms energy: -625.060931 where: bonds (distance) C4'-P energy: -122.673 bonds (distance) P-C4' energy: -128.271 flat angles C4'-P-C4' energy: -138.174 flat angles P-C4'-P energy: -78.635 tors. eta vs tors. theta energy: -157.307 Dist. restrs. and SS energy: 26.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1849.929117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.929117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.616639 (E_RNA) where: Base-Base interactions energy: -1298.228 where: short stacking energy: -521.520 Base-Backbone interact. energy: 3.408 local terms energy: -572.796495 where: bonds (distance) C4'-P energy: -107.979 bonds (distance) P-C4' energy: -112.928 flat angles C4'-P-C4' energy: -114.981 flat angles P-C4'-P energy: -96.088 tors. eta vs tors. theta energy: -140.820 Dist. restrs. and SS energy: 17.688 (S_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: 186 Temperature: 1.200000 Total energy: -1739.214368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.214368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.945096 (E_RNA) where: Base-Base interactions energy: -1212.381 where: short stacking energy: -477.017 Base-Backbone interact. energy: 0.651 local terms energy: -549.214772 where: bonds (distance) C4'-P energy: -90.883 bonds (distance) P-C4' energy: -114.161 flat angles C4'-P-C4' energy: -125.423 flat angles P-C4'-P energy: -72.111 tors. eta vs tors. theta energy: -146.638 Dist. restrs. and SS energy: 21.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1637.256234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.256234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.312158 (E_RNA) where: Base-Base interactions energy: -1126.796 where: short stacking energy: -434.831 Base-Backbone interact. energy: -2.162 local terms energy: -520.354082 where: bonds (distance) C4'-P energy: -94.259 bonds (distance) P-C4' energy: -115.921 flat angles C4'-P-C4' energy: -112.037 flat angles P-C4'-P energy: -75.960 tors. eta vs tors. theta energy: -122.177 Dist. restrs. and SS energy: 12.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1534.278947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.278947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.765870 (E_RNA) where: Base-Base interactions energy: -1071.521 where: short stacking energy: -433.827 Base-Backbone interact. energy: 0.403 local terms energy: -493.647750 where: bonds (distance) C4'-P energy: -104.079 bonds (distance) P-C4' energy: -88.443 flat angles C4'-P-C4' energy: -113.642 flat angles P-C4'-P energy: -70.238 tors. eta vs tors. theta energy: -117.246 Dist. restrs. and SS energy: 30.487 (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: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1516.611526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.611526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.286356 (E_RNA) where: Base-Base interactions energy: -1036.644 where: short stacking energy: -422.864 Base-Backbone interact. energy: -2.980 local terms energy: -512.663024 where: bonds (distance) C4'-P energy: -106.362 bonds (distance) P-C4' energy: -105.764 flat angles C4'-P-C4' energy: -109.492 flat angles P-C4'-P energy: -69.555 tors. eta vs tors. theta energy: -121.489 Dist. restrs. and SS energy: 35.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -2235.339544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.339544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.378496 (E_RNA) where: Base-Base interactions energy: -1572.275 where: short stacking energy: -644.136 Base-Backbone interact. energy: 5.832 local terms energy: -678.935618 where: bonds (distance) C4'-P energy: -129.757 bonds (distance) P-C4' energy: -135.755 flat angles C4'-P-C4' energy: -139.549 flat angles P-C4'-P energy: -94.301 tors. eta vs tors. theta energy: -179.573 Dist. restrs. and SS energy: 10.039 (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: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -2168.586195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.586195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.267454 (E_RNA) where: Base-Base interactions energy: -1509.245 where: short stacking energy: -619.195 Base-Backbone interact. energy: -3.676 local terms energy: -666.346939 where: bonds (distance) C4'-P energy: -115.493 bonds (distance) P-C4' energy: -115.028 flat angles C4'-P-C4' energy: -140.719 flat angles P-C4'-P energy: -107.030 tors. eta vs tors. theta energy: -188.078 Dist. restrs. and SS energy: 10.681 (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: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -2104.610934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.610934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.004309 (E_RNA) where: Base-Base interactions energy: -1478.338 where: short stacking energy: -604.418 Base-Backbone interact. energy: -3.218 local terms energy: -633.448386 where: bonds (distance) C4'-P energy: -115.603 bonds (distance) P-C4' energy: -126.599 flat angles C4'-P-C4' energy: -133.913 flat angles P-C4'-P energy: -84.397 tors. eta vs tors. theta energy: -172.936 Dist. restrs. and SS energy: 10.393 (S_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: 187 Temperature: 1.050000 Total energy: -2029.148996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.148996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.499958 (E_RNA) where: Base-Base interactions energy: -1414.524 where: short stacking energy: -557.441 Base-Backbone interact. energy: -0.835 local terms energy: -634.141637 where: bonds (distance) C4'-P energy: -116.924 bonds (distance) P-C4' energy: -116.788 flat angles C4'-P-C4' energy: -141.497 flat angles P-C4'-P energy: -91.050 tors. eta vs tors. theta energy: -167.883 Dist. restrs. and SS energy: 20.351 (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: 187 Temperature: 1.100000 Total energy: -1976.798201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.798201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.719439 (E_RNA) where: Base-Base interactions energy: -1395.777 where: short stacking energy: -549.517 Base-Backbone interact. energy: -1.824 local terms energy: -606.118261 where: bonds (distance) C4'-P energy: -121.236 bonds (distance) P-C4' energy: -98.132 flat angles C4'-P-C4' energy: -131.454 flat angles P-C4'-P energy: -85.899 tors. eta vs tors. theta energy: -169.398 Dist. restrs. and SS energy: 26.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1835.111887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.111887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.704244 (E_RNA) where: Base-Base interactions energy: -1295.425 where: short stacking energy: -516.168 Base-Backbone interact. energy: -3.215 local terms energy: -552.064482 where: bonds (distance) C4'-P energy: -97.532 bonds (distance) P-C4' energy: -108.776 flat angles C4'-P-C4' energy: -132.181 flat angles P-C4'-P energy: -67.030 tors. eta vs tors. theta energy: -146.545 Dist. restrs. and SS energy: 15.592 (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: 187 Temperature: 1.200000 Total energy: -1745.502183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.502183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.869206 (E_RNA) where: Base-Base interactions energy: -1208.585 where: short stacking energy: -496.659 Base-Backbone interact. energy: -1.427 local terms energy: -548.856992 where: bonds (distance) C4'-P energy: -104.483 bonds (distance) P-C4' energy: -88.410 flat angles C4'-P-C4' energy: -117.217 flat angles P-C4'-P energy: -89.177 tors. eta vs tors. theta energy: -149.571 Dist. restrs. and SS energy: 13.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1623.708825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.708825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.675295 (E_RNA) where: Base-Base interactions energy: -1142.541 where: short stacking energy: -457.812 Base-Backbone interact. energy: 4.479 local terms energy: -498.613255 where: bonds (distance) C4'-P energy: -89.530 bonds (distance) P-C4' energy: -100.775 flat angles C4'-P-C4' energy: -116.656 flat angles P-C4'-P energy: -72.980 tors. eta vs tors. theta energy: -118.673 Dist. restrs. and SS energy: 12.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1461.572384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.572384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.197891 (E_RNA) where: Base-Base interactions energy: -1010.687 where: short stacking energy: -398.267 Base-Backbone interact. energy: -1.631 local terms energy: -468.880137 where: bonds (distance) C4'-P energy: -113.091 bonds (distance) P-C4' energy: -84.089 flat angles C4'-P-C4' energy: -111.675 flat angles P-C4'-P energy: -47.688 tors. eta vs tors. theta energy: -112.338 Dist. restrs. and SS energy: 19.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1470.761853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.761853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.308638 (E_RNA) where: Base-Base interactions energy: -1031.275 where: short stacking energy: -421.103 Base-Backbone interact. energy: 2.709 local terms energy: -469.743035 where: bonds (distance) C4'-P energy: -102.188 bonds (distance) P-C4' energy: -102.991 flat angles C4'-P-C4' energy: -104.209 flat angles P-C4'-P energy: -52.747 tors. eta vs tors. theta energy: -107.608 Dist. restrs. and SS energy: 27.547 (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: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -2220.435149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.435149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.228147 (E_RNA) where: Base-Base interactions energy: -1540.467 where: short stacking energy: -618.110 Base-Backbone interact. energy: -1.208 local terms energy: -689.552895 where: bonds (distance) C4'-P energy: -115.804 bonds (distance) P-C4' energy: -136.775 flat angles C4'-P-C4' energy: -146.740 flat angles P-C4'-P energy: -103.036 tors. eta vs tors. theta energy: -187.197 Dist. restrs. and SS energy: 10.793 (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: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -2168.245461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.245461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.955337 (E_RNA) where: Base-Base interactions energy: -1498.809 where: short stacking energy: -626.700 Base-Backbone interact. energy: -1.546 local terms energy: -678.600414 where: bonds (distance) C4'-P energy: -128.322 bonds (distance) P-C4' energy: -134.317 flat angles C4'-P-C4' energy: -144.363 flat angles P-C4'-P energy: -92.444 tors. eta vs tors. theta energy: -179.155 Dist. restrs. and SS energy: 10.710 (S_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: 188 Temperature: 1.000000 Total energy: -2090.181095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.181095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.038108 (E_RNA) where: Base-Base interactions energy: -1453.033 where: short stacking energy: -584.963 Base-Backbone interact. energy: -2.719 local terms energy: -648.285551 where: bonds (distance) C4'-P energy: -122.792 bonds (distance) P-C4' energy: -122.107 flat angles C4'-P-C4' energy: -138.430 flat angles P-C4'-P energy: -93.488 tors. eta vs tors. theta energy: -171.469 Dist. restrs. and SS energy: 13.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -2054.677783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.677783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.927221 (E_RNA) where: Base-Base interactions energy: -1462.619 where: short stacking energy: -605.704 Base-Backbone interact. energy: 7.857 local terms energy: -623.165249 where: bonds (distance) C4'-P energy: -109.511 bonds (distance) P-C4' energy: -114.838 flat angles C4'-P-C4' energy: -129.096 flat angles P-C4'-P energy: -93.657 tors. eta vs tors. theta energy: -176.063 Dist. restrs. and SS energy: 23.249 (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: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1921.764812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.764812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.789703 (E_RNA) where: Base-Base interactions energy: -1351.392 where: short stacking energy: -554.335 Base-Backbone interact. energy: -2.402 local terms energy: -585.995576 where: bonds (distance) C4'-P energy: -106.168 bonds (distance) P-C4' energy: -116.500 flat angles C4'-P-C4' energy: -124.506 flat angles P-C4'-P energy: -77.732 tors. eta vs tors. theta energy: -161.089 Dist. restrs. and SS energy: 18.025 (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: 188 Temperature: 1.150000 Total energy: -1883.625201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.625201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.007089 (E_RNA) where: Base-Base interactions energy: -1315.916 where: short stacking energy: -539.271 Base-Backbone interact. energy: -3.292 local terms energy: -589.799326 where: bonds (distance) C4'-P energy: -99.395 bonds (distance) P-C4' energy: -126.584 flat angles C4'-P-C4' energy: -133.642 flat angles P-C4'-P energy: -70.814 tors. eta vs tors. theta energy: -159.364 Dist. restrs. and SS energy: 25.382 (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: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1730.106109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.106109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.670897 (E_RNA) where: Base-Base interactions energy: -1209.836 where: short stacking energy: -492.437 Base-Backbone interact. energy: -2.093 local terms energy: -537.741205 where: bonds (distance) C4'-P energy: -120.647 bonds (distance) P-C4' energy: -98.867 flat angles C4'-P-C4' energy: -117.202 flat angles P-C4'-P energy: -81.135 tors. eta vs tors. theta energy: -119.891 Dist. restrs. and SS energy: 19.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1644.575175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.575175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.181929 (E_RNA) where: Base-Base interactions energy: -1183.334 where: short stacking energy: -435.577 Base-Backbone interact. energy: -0.467 local terms energy: -479.380725 where: bonds (distance) C4'-P energy: -97.889 bonds (distance) P-C4' energy: -103.089 flat angles C4'-P-C4' energy: -104.463 flat angles P-C4'-P energy: -68.419 tors. eta vs tors. theta energy: -105.521 Dist. restrs. and SS energy: 18.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1491.321153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.321153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.836498 (E_RNA) where: Base-Base interactions energy: -1045.949 where: short stacking energy: -386.269 Base-Backbone interact. energy: -1.613 local terms energy: -470.274575 where: bonds (distance) C4'-P energy: -109.119 bonds (distance) P-C4' energy: -103.536 flat angles C4'-P-C4' energy: -103.020 flat angles P-C4'-P energy: -59.546 tors. eta vs tors. theta energy: -95.053 Dist. restrs. and SS energy: 26.515 (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: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1480.083578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.083578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.738565 (E_RNA) where: Base-Base interactions energy: -1034.351 where: short stacking energy: -424.222 Base-Backbone interact. energy: -1.008 local terms energy: -471.379030 where: bonds (distance) C4'-P energy: -92.331 bonds (distance) P-C4' energy: -97.477 flat angles C4'-P-C4' energy: -122.393 flat angles P-C4'-P energy: -62.919 tors. eta vs tors. theta energy: -96.259 Dist. restrs. and SS energy: 26.655 (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: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -2242.484578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.484578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.775937 (E_RNA) where: Base-Base interactions energy: -1582.162 where: short stacking energy: -651.871 Base-Backbone interact. energy: -2.726 local terms energy: -668.888376 where: bonds (distance) C4'-P energy: -123.301 bonds (distance) P-C4' energy: -137.927 flat angles C4'-P-C4' energy: -134.407 flat angles P-C4'-P energy: -82.403 tors. eta vs tors. theta energy: -190.851 Dist. restrs. and SS energy: 11.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -2191.549065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.549065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.176078 (E_RNA) where: Base-Base interactions energy: -1547.880 where: short stacking energy: -632.987 Base-Backbone interact. energy: -2.184 local terms energy: -651.111780 where: bonds (distance) C4'-P energy: -113.159 bonds (distance) P-C4' energy: -123.055 flat angles C4'-P-C4' energy: -141.380 flat angles P-C4'-P energy: -90.739 tors. eta vs tors. theta energy: -182.778 Dist. restrs. and SS energy: 9.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -2075.808794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.808794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.205455 (E_RNA) where: Base-Base interactions energy: -1457.875 where: short stacking energy: -598.174 Base-Backbone interact. energy: 0.151 local terms energy: -630.480904 where: bonds (distance) C4'-P energy: -103.489 bonds (distance) P-C4' energy: -116.779 flat angles C4'-P-C4' energy: -144.936 flat angles P-C4'-P energy: -87.802 tors. eta vs tors. theta energy: -177.474 Dist. restrs. and SS energy: 12.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -2012.931180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.931180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.377235 (E_RNA) where: Base-Base interactions energy: -1387.717 where: short stacking energy: -582.029 Base-Backbone interact. energy: -2.204 local terms energy: -640.455514 where: bonds (distance) C4'-P energy: -123.998 bonds (distance) P-C4' energy: -129.732 flat angles C4'-P-C4' energy: -137.238 flat angles P-C4'-P energy: -85.384 tors. eta vs tors. theta energy: -164.104 Dist. restrs. and SS energy: 17.446 (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: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1920.914537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.914537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.695168 (E_RNA) where: Base-Base interactions energy: -1350.302 where: short stacking energy: -551.208 Base-Backbone interact. energy: -3.373 local terms energy: -582.019864 where: bonds (distance) C4'-P energy: -115.869 bonds (distance) P-C4' energy: -110.496 flat angles C4'-P-C4' energy: -125.856 flat angles P-C4'-P energy: -74.363 tors. eta vs tors. theta energy: -155.435 Dist. restrs. and SS energy: 14.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1871.337287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.337287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.844955 (E_RNA) where: Base-Base interactions energy: -1344.947 where: short stacking energy: -558.915 Base-Backbone interact. energy: -0.330 local terms energy: -553.567636 where: bonds (distance) C4'-P energy: -106.295 bonds (distance) P-C4' energy: -109.794 flat angles C4'-P-C4' energy: -105.709 flat angles P-C4'-P energy: -71.972 tors. eta vs tors. theta energy: -159.798 Dist. restrs. and SS energy: 27.508 (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: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1762.479508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.479508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.953186 (E_RNA) where: Base-Base interactions energy: -1215.831 where: short stacking energy: -492.928 Base-Backbone interact. energy: -1.875 local terms energy: -561.246979 where: bonds (distance) C4'-P energy: -103.246 bonds (distance) P-C4' energy: -118.688 flat angles C4'-P-C4' energy: -117.823 flat angles P-C4'-P energy: -78.617 tors. eta vs tors. theta energy: -142.872 Dist. restrs. and SS energy: 16.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1623.908192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.908192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.951215 (E_RNA) where: Base-Base interactions energy: -1125.583 where: short stacking energy: -448.097 Base-Backbone interact. energy: -0.225 local terms energy: -510.143495 where: bonds (distance) C4'-P energy: -85.718 bonds (distance) P-C4' energy: -114.695 flat angles C4'-P-C4' energy: -111.114 flat angles P-C4'-P energy: -87.323 tors. eta vs tors. theta energy: -111.293 Dist. restrs. and SS energy: 12.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1473.227246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.227246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.260105 (E_RNA) where: Base-Base interactions energy: -1010.471 where: short stacking energy: -405.500 Base-Backbone interact. energy: -2.214 local terms energy: -479.575779 where: bonds (distance) C4'-P energy: -97.269 bonds (distance) P-C4' energy: -107.280 flat angles C4'-P-C4' energy: -113.306 flat angles P-C4'-P energy: -66.641 tors. eta vs tors. theta energy: -95.080 Dist. restrs. and SS energy: 19.033 (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: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1450.101741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.101741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.391229 (E_RNA) where: Base-Base interactions energy: -1010.557 where: short stacking energy: -420.269 Base-Backbone interact. energy: -1.661 local terms energy: -472.172995 where: bonds (distance) C4'-P energy: -103.666 bonds (distance) P-C4' energy: -97.288 flat angles C4'-P-C4' energy: -102.762 flat angles P-C4'-P energy: -70.285 tors. eta vs tors. theta energy: -98.171 Dist. restrs. and SS energy: 34.289 (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: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -2254.317447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.317447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.408038 (E_RNA) where: Base-Base interactions energy: -1600.422 where: short stacking energy: -633.915 Base-Backbone interact. energy: 0.442 local terms energy: -665.429018 where: bonds (distance) C4'-P energy: -122.737 bonds (distance) P-C4' energy: -130.634 flat angles C4'-P-C4' energy: -142.023 flat angles P-C4'-P energy: -87.110 tors. eta vs tors. theta energy: -182.925 Dist. restrs. and SS energy: 11.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -2178.578360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.578360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.668049 (E_RNA) where: Base-Base interactions energy: -1543.892 where: short stacking energy: -627.361 Base-Backbone interact. energy: 0.553 local terms energy: -646.329300 where: bonds (distance) C4'-P energy: -125.037 bonds (distance) P-C4' energy: -112.823 flat angles C4'-P-C4' energy: -130.114 flat angles P-C4'-P energy: -99.886 tors. eta vs tors. theta energy: -178.470 Dist. restrs. and SS energy: 11.090 (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: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -2083.001270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.001270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.070581 (E_RNA) where: Base-Base interactions energy: -1442.874 where: short stacking energy: -590.179 Base-Backbone interact. energy: -2.088 local terms energy: -650.107944 where: bonds (distance) C4'-P energy: -124.982 bonds (distance) P-C4' energy: -112.630 flat angles C4'-P-C4' energy: -147.279 flat angles P-C4'-P energy: -95.919 tors. eta vs tors. theta energy: -169.299 Dist. restrs. and SS energy: 12.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -2041.036485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.036485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.993222 (E_RNA) where: Base-Base interactions energy: -1463.900 where: short stacking energy: -585.902 Base-Backbone interact. energy: 0.265 local terms energy: -604.358459 where: bonds (distance) C4'-P energy: -103.373 bonds (distance) P-C4' energy: -121.586 flat angles C4'-P-C4' energy: -131.645 flat angles P-C4'-P energy: -87.208 tors. eta vs tors. theta energy: -160.547 Dist. restrs. and SS energy: 26.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1928.060618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.060618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.047104 (E_RNA) where: Base-Base interactions energy: -1374.614 where: short stacking energy: -548.614 Base-Backbone interact. energy: -2.836 local terms energy: -565.596966 where: bonds (distance) C4'-P energy: -84.137 bonds (distance) P-C4' energy: -105.377 flat angles C4'-P-C4' energy: -130.026 flat angles P-C4'-P energy: -88.095 tors. eta vs tors. theta energy: -157.963 Dist. restrs. and SS energy: 14.986 (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: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1841.211302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.211302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.979398 (E_RNA) where: Base-Base interactions energy: -1290.553 where: short stacking energy: -510.526 Base-Backbone interact. energy: 5.260 local terms energy: -574.686824 where: bonds (distance) C4'-P energy: -109.413 bonds (distance) P-C4' energy: -107.239 flat angles C4'-P-C4' energy: -115.236 flat angles P-C4'-P energy: -85.227 tors. eta vs tors. theta energy: -157.572 Dist. restrs. and SS energy: 18.768 (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: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1745.065505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.065505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.648192 (E_RNA) where: Base-Base interactions energy: -1212.503 where: short stacking energy: -489.300 Base-Backbone interact. energy: -3.349 local terms energy: -544.795277 where: bonds (distance) C4'-P energy: -114.140 bonds (distance) P-C4' energy: -90.518 flat angles C4'-P-C4' energy: -124.018 flat angles P-C4'-P energy: -86.957 tors. eta vs tors. theta energy: -129.161 Dist. restrs. and SS energy: 15.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1617.369769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.369769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.388167 (E_RNA) where: Base-Base interactions energy: -1124.616 where: short stacking energy: -460.919 Base-Backbone interact. energy: 2.865 local terms energy: -508.637368 where: bonds (distance) C4'-P energy: -88.815 bonds (distance) P-C4' energy: -107.428 flat angles C4'-P-C4' energy: -122.956 flat angles P-C4'-P energy: -83.394 tors. eta vs tors. theta energy: -106.044 Dist. restrs. and SS energy: 13.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1434.637696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.637696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.485031 (E_RNA) where: Base-Base interactions energy: -997.468 where: short stacking energy: -391.683 Base-Backbone interact. energy: -3.689 local terms energy: -459.328216 where: bonds (distance) C4'-P energy: -115.185 bonds (distance) P-C4' energy: -105.509 flat angles C4'-P-C4' energy: -79.561 flat angles P-C4'-P energy: -73.403 tors. eta vs tors. theta energy: -85.671 Dist. restrs. and SS energy: 25.847 (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: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1501.944309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.944309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.716692 (E_RNA) where: Base-Base interactions energy: -1053.676 where: short stacking energy: -433.878 Base-Backbone interact. energy: 0.359 local terms energy: -475.400019 where: bonds (distance) C4'-P energy: -115.903 bonds (distance) P-C4' energy: -100.063 flat angles C4'-P-C4' energy: -98.617 flat angles P-C4'-P energy: -56.847 tors. eta vs tors. theta energy: -103.970 Dist. restrs. and SS energy: 26.772 (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: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -2278.128750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.128750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.801628 (E_RNA) where: Base-Base interactions energy: -1623.674 where: short stacking energy: -654.324 Base-Backbone interact. energy: -1.070 local terms energy: -667.057689 where: bonds (distance) C4'-P energy: -123.165 bonds (distance) P-C4' energy: -122.471 flat angles C4'-P-C4' energy: -137.429 flat angles P-C4'-P energy: -94.095 tors. eta vs tors. theta energy: -189.897 Dist. restrs. and SS energy: 13.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -2178.411563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.411563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.813193 (E_RNA) where: Base-Base interactions energy: -1540.873 where: short stacking energy: -649.596 Base-Backbone interact. energy: -3.896 local terms energy: -645.044206 where: bonds (distance) C4'-P energy: -112.560 bonds (distance) P-C4' energy: -126.867 flat angles C4'-P-C4' energy: -138.569 flat angles P-C4'-P energy: -78.859 tors. eta vs tors. theta energy: -188.189 Dist. restrs. and SS energy: 11.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -2074.431259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.431259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.171931 (E_RNA) where: Base-Base interactions energy: -1467.532 where: short stacking energy: -598.809 Base-Backbone interact. energy: 1.026 local terms energy: -621.666823 where: bonds (distance) C4'-P energy: -101.365 bonds (distance) P-C4' energy: -123.994 flat angles C4'-P-C4' energy: -148.099 flat angles P-C4'-P energy: -84.351 tors. eta vs tors. theta energy: -163.857 Dist. restrs. and SS energy: 13.741 (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: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -2043.764099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.764099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.836614 (E_RNA) where: Base-Base interactions energy: -1454.631 where: short stacking energy: -578.731 Base-Backbone interact. energy: 1.341 local terms energy: -612.545798 where: bonds (distance) C4'-P energy: -115.982 bonds (distance) P-C4' energy: -120.807 flat angles C4'-P-C4' energy: -127.345 flat angles P-C4'-P energy: -94.363 tors. eta vs tors. theta energy: -154.048 Dist. restrs. and SS energy: 22.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1906.851020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.851020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.566975 (E_RNA) where: Base-Base interactions energy: -1344.820 where: short stacking energy: -524.798 Base-Backbone interact. energy: -2.721 local terms energy: -578.025772 where: bonds (distance) C4'-P energy: -106.707 bonds (distance) P-C4' energy: -119.077 flat angles C4'-P-C4' energy: -132.167 flat angles P-C4'-P energy: -75.383 tors. eta vs tors. theta energy: -144.692 Dist. restrs. and SS energy: 18.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1842.937367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.937367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.972899 (E_RNA) where: Base-Base interactions energy: -1313.859 where: short stacking energy: -546.084 Base-Backbone interact. energy: -0.825 local terms energy: -555.288657 where: bonds (distance) C4'-P energy: -101.769 bonds (distance) P-C4' energy: -102.910 flat angles C4'-P-C4' energy: -133.594 flat angles P-C4'-P energy: -63.582 tors. eta vs tors. theta energy: -153.433 Dist. restrs. and SS energy: 27.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1735.703622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.703622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.534963 (E_RNA) where: Base-Base interactions energy: -1208.411 where: short stacking energy: -501.356 Base-Backbone interact. energy: -3.168 local terms energy: -539.955896 where: bonds (distance) C4'-P energy: -110.718 bonds (distance) P-C4' energy: -80.809 flat angles C4'-P-C4' energy: -120.738 flat angles P-C4'-P energy: -86.915 tors. eta vs tors. theta energy: -140.776 Dist. restrs. and SS energy: 15.831 (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: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1607.451934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.451934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.813608 (E_RNA) where: Base-Base interactions energy: -1112.382 where: short stacking energy: -449.680 Base-Backbone interact. energy: 1.114 local terms energy: -511.545334 where: bonds (distance) C4'-P energy: -94.962 bonds (distance) P-C4' energy: -123.114 flat angles C4'-P-C4' energy: -114.465 flat angles P-C4'-P energy: -72.180 tors. eta vs tors. theta energy: -106.825 Dist. restrs. and SS energy: 15.362 (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: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1515.799744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.799744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.684406 (E_RNA) where: Base-Base interactions energy: -1049.334 where: short stacking energy: -452.988 Base-Backbone interact. energy: 3.448 local terms energy: -502.797788 where: bonds (distance) C4'-P energy: -112.929 bonds (distance) P-C4' energy: -104.479 flat angles C4'-P-C4' energy: -114.111 flat angles P-C4'-P energy: -51.702 tors. eta vs tors. theta energy: -119.577 Dist. restrs. and SS energy: 32.885 (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: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1519.930180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.930180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.436042 (E_RNA) where: Base-Base interactions energy: -1107.717 where: short stacking energy: -428.825 Base-Backbone interact. energy: 0.136 local terms energy: -435.854867 where: bonds (distance) C4'-P energy: -83.933 bonds (distance) P-C4' energy: -98.008 flat angles C4'-P-C4' energy: -83.773 flat angles P-C4'-P energy: -59.462 tors. eta vs tors. theta energy: -110.680 Dist. restrs. and SS energy: 23.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -2261.057972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.057972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.589200 (E_RNA) where: Base-Base interactions energy: -1589.169 where: short stacking energy: -651.547 Base-Backbone interact. energy: -2.052 local terms energy: -681.368471 where: bonds (distance) C4'-P energy: -110.146 bonds (distance) P-C4' energy: -126.047 flat angles C4'-P-C4' energy: -150.978 flat angles P-C4'-P energy: -106.404 tors. eta vs tors. theta energy: -187.793 Dist. restrs. and SS energy: 11.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -2188.088920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.088920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.068204 (E_RNA) where: Base-Base interactions energy: -1535.475 where: short stacking energy: -625.746 Base-Backbone interact. energy: -4.868 local terms energy: -659.725349 where: bonds (distance) C4'-P energy: -113.981 bonds (distance) P-C4' energy: -113.748 flat angles C4'-P-C4' energy: -145.672 flat angles P-C4'-P energy: -100.526 tors. eta vs tors. theta energy: -185.799 Dist. restrs. and SS energy: 11.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -2088.657286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.657286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.317741 (E_RNA) where: Base-Base interactions energy: -1471.195 where: short stacking energy: -591.786 Base-Backbone interact. energy: -0.136 local terms energy: -636.986144 where: bonds (distance) C4'-P energy: -121.444 bonds (distance) P-C4' energy: -105.445 flat angles C4'-P-C4' energy: -142.665 flat angles P-C4'-P energy: -101.209 tors. eta vs tors. theta energy: -166.224 Dist. restrs. and SS energy: 19.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -2059.464920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.464920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.131228 (E_RNA) where: Base-Base interactions energy: -1434.777 where: short stacking energy: -601.624 Base-Backbone interact. energy: -2.808 local terms energy: -635.546772 where: bonds (distance) C4'-P energy: -105.711 bonds (distance) P-C4' energy: -121.988 flat angles C4'-P-C4' energy: -142.393 flat angles P-C4'-P energy: -97.282 tors. eta vs tors. theta energy: -168.174 Dist. restrs. and SS energy: 13.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1935.428780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.428780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.345502 (E_RNA) where: Base-Base interactions energy: -1372.534 where: short stacking energy: -560.890 Base-Backbone interact. energy: -3.852 local terms energy: -573.959531 where: bonds (distance) C4'-P energy: -108.539 bonds (distance) P-C4' energy: -103.276 flat angles C4'-P-C4' energy: -129.152 flat angles P-C4'-P energy: -82.160 tors. eta vs tors. theta energy: -150.831 Dist. restrs. and SS energy: 14.917 (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: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1873.801053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.801053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.027404 (E_RNA) where: Base-Base interactions energy: -1330.021 where: short stacking energy: -541.614 Base-Backbone interact. energy: -2.512 local terms energy: -564.495052 where: bonds (distance) C4'-P energy: -104.494 bonds (distance) P-C4' energy: -107.503 flat angles C4'-P-C4' energy: -124.384 flat angles P-C4'-P energy: -86.288 tors. eta vs tors. theta energy: -141.826 Dist. restrs. and SS energy: 23.226 (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: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1739.378339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.378339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.793515 (E_RNA) where: Base-Base interactions energy: -1209.594 where: short stacking energy: -475.344 Base-Backbone interact. energy: -1.717 local terms energy: -557.482316 where: bonds (distance) C4'-P energy: -107.712 bonds (distance) P-C4' energy: -105.566 flat angles C4'-P-C4' energy: -121.037 flat angles P-C4'-P energy: -78.802 tors. eta vs tors. theta energy: -144.365 Dist. restrs. and SS energy: 29.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1635.221549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.221549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.904945 (E_RNA) where: Base-Base interactions energy: -1175.503 where: short stacking energy: -474.799 Base-Backbone interact. energy: 0.715 local terms energy: -475.117485 where: bonds (distance) C4'-P energy: -81.052 bonds (distance) P-C4' energy: -91.686 flat angles C4'-P-C4' energy: -113.669 flat angles P-C4'-P energy: -58.257 tors. eta vs tors. theta energy: -130.453 Dist. restrs. and SS energy: 14.683 (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: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1515.012331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.012331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.815787 (E_RNA) where: Base-Base interactions energy: -1053.492 where: short stacking energy: -411.818 Base-Backbone interact. energy: 0.705 local terms energy: -494.028126 where: bonds (distance) C4'-P energy: -106.617 bonds (distance) P-C4' energy: -105.117 flat angles C4'-P-C4' energy: -102.133 flat angles P-C4'-P energy: -68.461 tors. eta vs tors. theta energy: -111.700 Dist. restrs. and SS energy: 31.803 (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: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1469.040383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.040383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.396837 (E_RNA) where: Base-Base interactions energy: -1025.783 where: short stacking energy: -402.151 Base-Backbone interact. energy: 2.174 local terms energy: -471.787418 where: bonds (distance) C4'-P energy: -86.349 bonds (distance) P-C4' energy: -95.336 flat angles C4'-P-C4' energy: -113.471 flat angles P-C4'-P energy: -77.978 tors. eta vs tors. theta energy: -98.654 Dist. restrs. and SS energy: 26.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -2240.557936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.557936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.633259 (E_RNA) where: Base-Base interactions energy: -1565.190 where: short stacking energy: -629.856 Base-Backbone interact. energy: -1.275 local terms energy: -685.167516 where: bonds (distance) C4'-P energy: -137.821 bonds (distance) P-C4' energy: -128.311 flat angles C4'-P-C4' energy: -136.994 flat angles P-C4'-P energy: -98.400 tors. eta vs tors. theta energy: -183.642 Dist. restrs. and SS energy: 11.075 (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: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -2185.064439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.064439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.145754 (E_RNA) where: Base-Base interactions energy: -1537.242 where: short stacking energy: -633.173 Base-Backbone interact. energy: -1.851 local terms energy: -657.052622 where: bonds (distance) C4'-P energy: -118.579 bonds (distance) P-C4' energy: -118.923 flat angles C4'-P-C4' energy: -151.218 flat angles P-C4'-P energy: -82.334 tors. eta vs tors. theta energy: -185.999 Dist. restrs. and SS energy: 11.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -2093.746096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.746096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.344099 (E_RNA) where: Base-Base interactions energy: -1482.715 where: short stacking energy: -619.262 Base-Backbone interact. energy: -0.105 local terms energy: -634.523695 where: bonds (distance) C4'-P energy: -117.866 bonds (distance) P-C4' energy: -116.985 flat angles C4'-P-C4' energy: -143.284 flat angles P-C4'-P energy: -84.259 tors. eta vs tors. theta energy: -172.130 Dist. restrs. and SS energy: 23.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -2047.342484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.342484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.302752 (E_RNA) where: Base-Base interactions energy: -1452.574 where: short stacking energy: -613.314 Base-Backbone interact. energy: 0.429 local terms energy: -606.157549 where: bonds (distance) C4'-P energy: -107.632 bonds (distance) P-C4' energy: -114.991 flat angles C4'-P-C4' energy: -118.959 flat angles P-C4'-P energy: -83.959 tors. eta vs tors. theta energy: -180.617 Dist. restrs. and SS energy: 10.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1946.034332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.034332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.642849 (E_RNA) where: Base-Base interactions energy: -1408.028 where: short stacking energy: -573.213 Base-Backbone interact. energy: -0.750 local terms energy: -560.864844 where: bonds (distance) C4'-P energy: -109.691 bonds (distance) P-C4' energy: -107.885 flat angles C4'-P-C4' energy: -116.035 flat angles P-C4'-P energy: -60.649 tors. eta vs tors. theta energy: -166.604 Dist. restrs. and SS energy: 23.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1856.152113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.152113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.524588 (E_RNA) where: Base-Base interactions energy: -1310.012 where: short stacking energy: -539.974 Base-Backbone interact. energy: -3.034 local terms energy: -571.478871 where: bonds (distance) C4'-P energy: -102.478 bonds (distance) P-C4' energy: -117.807 flat angles C4'-P-C4' energy: -125.690 flat angles P-C4'-P energy: -75.967 tors. eta vs tors. theta energy: -149.538 Dist. restrs. and SS energy: 28.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1759.844578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.844578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.572759 (E_RNA) where: Base-Base interactions energy: -1253.335 where: short stacking energy: -489.502 Base-Backbone interact. energy: -1.267 local terms energy: -530.970790 where: bonds (distance) C4'-P energy: -111.590 bonds (distance) P-C4' energy: -98.004 flat angles C4'-P-C4' energy: -119.359 flat angles P-C4'-P energy: -68.825 tors. eta vs tors. theta energy: -133.193 Dist. restrs. and SS energy: 25.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1628.591662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.591662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.820489 (E_RNA) where: Base-Base interactions energy: -1172.267 where: short stacking energy: -472.475 Base-Backbone interact. energy: 3.647 local terms energy: -478.200064 where: bonds (distance) C4'-P energy: -90.204 bonds (distance) P-C4' energy: -110.540 flat angles C4'-P-C4' energy: -120.488 flat angles P-C4'-P energy: -53.162 tors. eta vs tors. theta energy: -103.806 Dist. restrs. and SS energy: 18.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1488.887815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.887815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.290414 (E_RNA) where: Base-Base interactions energy: -1069.973 where: short stacking energy: -458.566 Base-Backbone interact. energy: 0.679 local terms energy: -450.996678 where: bonds (distance) C4'-P energy: -97.214 bonds (distance) P-C4' energy: -104.291 flat angles C4'-P-C4' energy: -86.704 flat angles P-C4'-P energy: -56.685 tors. eta vs tors. theta energy: -106.103 Dist. restrs. and SS energy: 31.403 (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: 193 Temperature: 1.350000 Total energy: -1489.455902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.455902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.089123 (E_RNA) where: Base-Base interactions energy: -1061.945 where: short stacking energy: -433.792 Base-Backbone interact. energy: -1.350 local terms energy: -452.794267 where: bonds (distance) C4'-P energy: -85.176 bonds (distance) P-C4' energy: -100.508 flat angles C4'-P-C4' energy: -101.077 flat angles P-C4'-P energy: -55.047 tors. eta vs tors. theta energy: -110.986 Dist. restrs. and SS energy: 26.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -2222.500483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.500483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.363700 (E_RNA) where: Base-Base interactions energy: -1562.501 where: short stacking energy: -636.823 Base-Backbone interact. energy: -5.514 local terms energy: -668.349589 where: bonds (distance) C4'-P energy: -124.156 bonds (distance) P-C4' energy: -132.214 flat angles C4'-P-C4' energy: -142.596 flat angles P-C4'-P energy: -77.576 tors. eta vs tors. theta energy: -191.808 Dist. restrs. and SS energy: 13.863 (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: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -2201.689508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.689508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.117361 (E_RNA) where: Base-Base interactions energy: -1570.004 where: short stacking energy: -642.356 Base-Backbone interact. energy: 1.723 local terms energy: -644.836694 where: bonds (distance) C4'-P energy: -103.440 bonds (distance) P-C4' energy: -123.862 flat angles C4'-P-C4' energy: -140.043 flat angles P-C4'-P energy: -100.500 tors. eta vs tors. theta energy: -176.992 Dist. restrs. and SS energy: 11.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -2112.314474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.314474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.179926 (E_RNA) where: Base-Base interactions energy: -1523.123 where: short stacking energy: -607.919 Base-Backbone interact. energy: 5.157 local terms energy: -615.214226 where: bonds (distance) C4'-P energy: -102.149 bonds (distance) P-C4' energy: -112.194 flat angles C4'-P-C4' energy: -128.865 flat angles P-C4'-P energy: -91.181 tors. eta vs tors. theta energy: -180.826 Dist. restrs. and SS energy: 20.865 (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: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -2063.263681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.263681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.397183 (E_RNA) where: Base-Base interactions energy: -1438.928 where: short stacking energy: -587.352 Base-Backbone interact. energy: -5.666 local terms energy: -631.803226 where: bonds (distance) C4'-P energy: -133.180 bonds (distance) P-C4' energy: -106.025 flat angles C4'-P-C4' energy: -133.741 flat angles P-C4'-P energy: -84.402 tors. eta vs tors. theta energy: -174.455 Dist. restrs. and SS energy: 13.134 (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: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1951.712912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.712912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.241200 (E_RNA) where: Base-Base interactions energy: -1382.569 where: short stacking energy: -559.325 Base-Backbone interact. energy: -1.750 local terms energy: -591.922468 where: bonds (distance) C4'-P energy: -126.481 bonds (distance) P-C4' energy: -114.852 flat angles C4'-P-C4' energy: -111.678 flat angles P-C4'-P energy: -76.445 tors. eta vs tors. theta energy: -162.466 Dist. restrs. and SS energy: 24.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1880.896980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.896980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.353889 (E_RNA) where: Base-Base interactions energy: -1349.456 where: short stacking energy: -568.194 Base-Backbone interact. energy: -4.664 local terms energy: -557.234429 where: bonds (distance) C4'-P energy: -103.417 bonds (distance) P-C4' energy: -113.357 flat angles C4'-P-C4' energy: -117.606 flat angles P-C4'-P energy: -64.315 tors. eta vs tors. theta energy: -158.539 Dist. restrs. and SS energy: 30.457 (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: 194 Temperature: 1.200000 Total energy: -1743.243850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.243850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.596517 (E_RNA) where: Base-Base interactions energy: -1225.401 where: short stacking energy: -484.189 Base-Backbone interact. energy: 8.331 local terms energy: -535.526832 where: bonds (distance) C4'-P energy: -88.636 bonds (distance) P-C4' energy: -100.538 flat angles C4'-P-C4' energy: -126.984 flat angles P-C4'-P energy: -73.197 tors. eta vs tors. theta energy: -146.171 Dist. restrs. and SS energy: 9.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1631.902593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.902593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.114032 (E_RNA) where: Base-Base interactions energy: -1143.732 where: short stacking energy: -439.665 Base-Backbone interact. energy: -3.455 local terms energy: -499.927173 where: bonds (distance) C4'-P energy: -96.849 bonds (distance) P-C4' energy: -101.956 flat angles C4'-P-C4' energy: -105.772 flat angles P-C4'-P energy: -86.784 tors. eta vs tors. theta energy: -108.567 Dist. restrs. and SS energy: 15.211 (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: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1606.847297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.847297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.581089 (E_RNA) where: Base-Base interactions energy: -1120.418 where: short stacking energy: -425.063 Base-Backbone interact. energy: -1.428 local terms energy: -504.735714 where: bonds (distance) C4'-P energy: -105.006 bonds (distance) P-C4' energy: -114.621 flat angles C4'-P-C4' energy: -109.436 flat angles P-C4'-P energy: -71.158 tors. eta vs tors. theta energy: -104.514 Dist. restrs. and SS energy: 19.734 (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: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1405.580065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.580065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.236428 (E_RNA) where: Base-Base interactions energy: -989.360 where: short stacking energy: -379.357 Base-Backbone interact. energy: -0.927 local terms energy: -444.949687 where: bonds (distance) C4'-P energy: -99.500 bonds (distance) P-C4' energy: -106.659 flat angles C4'-P-C4' energy: -95.789 flat angles P-C4'-P energy: -59.755 tors. eta vs tors. theta energy: -83.247 Dist. restrs. and SS energy: 29.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -2222.617883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.617883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.248563 (E_RNA) where: Base-Base interactions energy: -1564.687 where: short stacking energy: -656.152 Base-Backbone interact. energy: -2.383 local terms energy: -666.178649 where: bonds (distance) C4'-P energy: -122.881 bonds (distance) P-C4' energy: -125.508 flat angles C4'-P-C4' energy: -145.002 flat angles P-C4'-P energy: -87.264 tors. eta vs tors. theta energy: -185.523 Dist. restrs. and SS energy: 10.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -2219.326374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.326374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.897008 (E_RNA) where: Base-Base interactions energy: -1569.428 where: short stacking energy: -651.868 Base-Backbone interact. energy: 0.163 local terms energy: -662.631155 where: bonds (distance) C4'-P energy: -117.055 bonds (distance) P-C4' energy: -122.213 flat angles C4'-P-C4' energy: -144.530 flat angles P-C4'-P energy: -99.885 tors. eta vs tors. theta energy: -178.948 Dist. restrs. and SS energy: 12.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -2103.071889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.071889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.984395 (E_RNA) where: Base-Base interactions energy: -1497.362 where: short stacking energy: -593.809 Base-Backbone interact. energy: -3.218 local terms energy: -625.404272 where: bonds (distance) C4'-P energy: -127.557 bonds (distance) P-C4' energy: -118.450 flat angles C4'-P-C4' energy: -122.018 flat angles P-C4'-P energy: -87.575 tors. eta vs tors. theta energy: -169.804 Dist. restrs. and SS energy: 22.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -2019.205908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.205908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.579984 (E_RNA) where: Base-Base interactions energy: -1450.928 where: short stacking energy: -578.861 Base-Backbone interact. energy: 0.000 local terms energy: -580.652122 where: bonds (distance) C4'-P energy: -108.488 bonds (distance) P-C4' energy: -109.863 flat angles C4'-P-C4' energy: -131.665 flat angles P-C4'-P energy: -68.448 tors. eta vs tors. theta energy: -162.188 Dist. restrs. and SS energy: 12.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1914.688936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.688936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.057366 (E_RNA) where: Base-Base interactions energy: -1356.006 where: short stacking energy: -560.568 Base-Backbone interact. energy: -2.248 local terms energy: -573.803499 where: bonds (distance) C4'-P energy: -129.298 bonds (distance) P-C4' energy: -105.424 flat angles C4'-P-C4' energy: -115.281 flat angles P-C4'-P energy: -75.855 tors. eta vs tors. theta energy: -147.946 Dist. restrs. and SS energy: 17.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1863.588863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.588863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.697460 (E_RNA) where: Base-Base interactions energy: -1325.520 where: short stacking energy: -524.776 Base-Backbone interact. energy: -2.183 local terms energy: -557.994319 where: bonds (distance) C4'-P energy: -113.804 bonds (distance) P-C4' energy: -95.347 flat angles C4'-P-C4' energy: -123.255 flat angles P-C4'-P energy: -79.845 tors. eta vs tors. theta energy: -145.744 Dist. restrs. and SS energy: 22.109 (S_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: 195 Temperature: 1.200000 Total energy: -1791.888524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.888524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.559173 (E_RNA) where: Base-Base interactions energy: -1232.512 where: short stacking energy: -513.215 Base-Backbone interact. energy: 4.995 local terms energy: -575.041871 where: bonds (distance) C4'-P energy: -113.844 bonds (distance) P-C4' energy: -121.261 flat angles C4'-P-C4' energy: -117.112 flat angles P-C4'-P energy: -73.166 tors. eta vs tors. theta energy: -149.659 Dist. restrs. and SS energy: 10.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1620.989534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.989534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.138579 (E_RNA) where: Base-Base interactions energy: -1153.892 where: short stacking energy: -469.282 Base-Backbone interact. energy: 5.783 local terms energy: -490.028929 where: bonds (distance) C4'-P energy: -97.211 bonds (distance) P-C4' energy: -91.403 flat angles C4'-P-C4' energy: -127.677 flat angles P-C4'-P energy: -62.436 tors. eta vs tors. theta energy: -111.301 Dist. restrs. and SS energy: 17.149 (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: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1556.894595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.894595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.949560 (E_RNA) where: Base-Base interactions energy: -1078.667 where: short stacking energy: -450.698 Base-Backbone interact. energy: -1.689 local terms energy: -496.593615 where: bonds (distance) C4'-P energy: -85.928 bonds (distance) P-C4' energy: -106.051 flat angles C4'-P-C4' energy: -99.120 flat angles P-C4'-P energy: -71.184 tors. eta vs tors. theta energy: -134.310 Dist. restrs. and SS energy: 20.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1397.545261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.545261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.004948 (E_RNA) where: Base-Base interactions energy: -996.722 where: short stacking energy: -394.021 Base-Backbone interact. energy: -6.066 local terms energy: -430.216419 where: bonds (distance) C4'-P energy: -98.822 bonds (distance) P-C4' energy: -80.122 flat angles C4'-P-C4' energy: -97.503 flat angles P-C4'-P energy: -46.359 tors. eta vs tors. theta energy: -107.412 Dist. restrs. and SS energy: 35.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -2244.592372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.592372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.175169 (E_RNA) where: Base-Base interactions energy: -1571.806 where: short stacking energy: -626.748 Base-Backbone interact. energy: -2.519 local terms energy: -683.849991 where: bonds (distance) C4'-P energy: -126.395 bonds (distance) P-C4' energy: -131.929 flat angles C4'-P-C4' energy: -139.023 flat angles P-C4'-P energy: -97.386 tors. eta vs tors. theta energy: -189.117 Dist. restrs. and SS energy: 13.583 (S_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: 196 Temperature: 0.950000 Total energy: -2227.399542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.399542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.268407 (E_RNA) where: Base-Base interactions energy: -1593.106 where: short stacking energy: -612.690 Base-Backbone interact. energy: -0.377 local terms energy: -645.785272 where: bonds (distance) C4'-P energy: -112.707 bonds (distance) P-C4' energy: -119.909 flat angles C4'-P-C4' energy: -142.431 flat angles P-C4'-P energy: -92.251 tors. eta vs tors. theta energy: -178.487 Dist. restrs. and SS energy: 11.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -2120.532339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.532339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.835353 (E_RNA) where: Base-Base interactions energy: -1493.428 where: short stacking energy: -601.066 Base-Backbone interact. energy: 5.189 local terms energy: -655.595940 where: bonds (distance) C4'-P energy: -121.677 bonds (distance) P-C4' energy: -129.708 flat angles C4'-P-C4' energy: -143.582 flat angles P-C4'-P energy: -93.734 tors. eta vs tors. theta energy: -166.896 Dist. restrs. and SS energy: 23.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -2017.111873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.111873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.687473 (E_RNA) where: Base-Base interactions energy: -1433.151 where: short stacking energy: -562.098 Base-Backbone interact. energy: -4.806 local terms energy: -594.730356 where: bonds (distance) C4'-P energy: -120.758 bonds (distance) P-C4' energy: -114.606 flat angles C4'-P-C4' energy: -119.981 flat angles P-C4'-P energy: -70.860 tors. eta vs tors. theta energy: -168.526 Dist. restrs. and SS energy: 15.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1937.369594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.369594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.624015 (E_RNA) where: Base-Base interactions energy: -1370.692 where: short stacking energy: -576.263 Base-Backbone interact. energy: -2.529 local terms energy: -586.402905 where: bonds (distance) C4'-P energy: -112.033 bonds (distance) P-C4' energy: -110.498 flat angles C4'-P-C4' energy: -133.108 flat angles P-C4'-P energy: -60.048 tors. eta vs tors. theta energy: -170.714 Dist. restrs. and SS energy: 22.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1867.655367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.655367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.939742 (E_RNA) where: Base-Base interactions energy: -1303.009 where: short stacking energy: -531.778 Base-Backbone interact. energy: -3.172 local terms energy: -581.758759 where: bonds (distance) C4'-P energy: -100.837 bonds (distance) P-C4' energy: -119.921 flat angles C4'-P-C4' energy: -126.232 flat angles P-C4'-P energy: -78.217 tors. eta vs tors. theta energy: -156.552 Dist. restrs. and SS energy: 20.284 (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: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1753.561938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.561938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.146482 (E_RNA) where: Base-Base interactions energy: -1229.105 where: short stacking energy: -494.315 Base-Backbone interact. energy: 2.319 local terms energy: -538.360043 where: bonds (distance) C4'-P energy: -110.355 bonds (distance) P-C4' energy: -106.777 flat angles C4'-P-C4' energy: -119.358 flat angles P-C4'-P energy: -65.005 tors. eta vs tors. theta energy: -136.866 Dist. restrs. and SS energy: 11.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1612.844411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.844411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.286233 (E_RNA) where: Base-Base interactions energy: -1133.130 where: short stacking energy: -453.832 Base-Backbone interact. energy: 3.314 local terms energy: -500.470404 where: bonds (distance) C4'-P energy: -115.354 bonds (distance) P-C4' energy: -114.647 flat angles C4'-P-C4' energy: -103.670 flat angles P-C4'-P energy: -58.286 tors. eta vs tors. theta energy: -108.514 Dist. restrs. and SS energy: 17.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1533.835728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.835728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.640549 (E_RNA) where: Base-Base interactions energy: -1101.712 where: short stacking energy: -447.833 Base-Backbone interact. energy: -1.057 local terms energy: -454.871942 where: bonds (distance) C4'-P energy: -92.849 bonds (distance) P-C4' energy: -79.194 flat angles C4'-P-C4' energy: -105.113 flat angles P-C4'-P energy: -64.009 tors. eta vs tors. theta energy: -113.707 Dist. restrs. and SS energy: 23.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1388.048941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.048941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.344118 (E_RNA) where: Base-Base interactions energy: -968.573 where: short stacking energy: -397.098 Base-Backbone interact. energy: -4.866 local terms energy: -453.905120 where: bonds (distance) C4'-P energy: -99.077 bonds (distance) P-C4' energy: -106.591 flat angles C4'-P-C4' energy: -94.041 flat angles P-C4'-P energy: -58.122 tors. eta vs tors. theta energy: -96.074 Dist. restrs. and SS energy: 39.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -2242.628247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.628247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.590058 (E_RNA) where: Base-Base interactions energy: -1579.152 where: short stacking energy: -656.994 Base-Backbone interact. energy: -3.309 local terms energy: -674.129324 where: bonds (distance) C4'-P energy: -128.935 bonds (distance) P-C4' energy: -116.626 flat angles C4'-P-C4' energy: -149.461 flat angles P-C4'-P energy: -90.563 tors. eta vs tors. theta energy: -188.544 Dist. restrs. and SS energy: 13.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -2186.503537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.503537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.494834 (E_RNA) where: Base-Base interactions energy: -1559.483 where: short stacking energy: -621.568 Base-Backbone interact. energy: -0.006 local terms energy: -638.005332 where: bonds (distance) C4'-P energy: -119.199 bonds (distance) P-C4' energy: -115.947 flat angles C4'-P-C4' energy: -133.446 flat angles P-C4'-P energy: -93.533 tors. eta vs tors. theta energy: -175.881 Dist. restrs. and SS energy: 10.991 (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: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -2123.681361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.681361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.944034 (E_RNA) where: Base-Base interactions energy: -1528.451 where: short stacking energy: -624.935 Base-Backbone interact. energy: -5.340 local terms energy: -612.153480 where: bonds (distance) C4'-P energy: -105.957 bonds (distance) P-C4' energy: -103.034 flat angles C4'-P-C4' energy: -134.163 flat angles P-C4'-P energy: -89.916 tors. eta vs tors. theta energy: -179.083 Dist. restrs. and SS energy: 22.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -2024.312749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.312749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.867016 (E_RNA) where: Base-Base interactions energy: -1431.691 where: short stacking energy: -561.387 Base-Backbone interact. energy: -6.463 local terms energy: -599.713471 where: bonds (distance) C4'-P energy: -107.494 bonds (distance) P-C4' energy: -113.691 flat angles C4'-P-C4' energy: -140.761 flat angles P-C4'-P energy: -90.293 tors. eta vs tors. theta energy: -147.473 Dist. restrs. and SS energy: 13.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1927.106473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.106473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.675849 (E_RNA) where: Base-Base interactions energy: -1366.235 where: short stacking energy: -567.298 Base-Backbone interact. energy: -0.260 local terms energy: -573.181222 where: bonds (distance) C4'-P energy: -90.521 bonds (distance) P-C4' energy: -121.867 flat angles C4'-P-C4' energy: -117.968 flat angles P-C4'-P energy: -82.009 tors. eta vs tors. theta energy: -160.816 Dist. restrs. and SS energy: 12.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1830.129073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.129073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.177793 (E_RNA) where: Base-Base interactions energy: -1304.498 where: short stacking energy: -534.218 Base-Backbone interact. energy: -4.460 local terms energy: -540.219524 where: bonds (distance) C4'-P energy: -102.227 bonds (distance) P-C4' energy: -104.948 flat angles C4'-P-C4' energy: -114.930 flat angles P-C4'-P energy: -64.432 tors. eta vs tors. theta energy: -153.683 Dist. restrs. and SS energy: 19.049 (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: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1755.161705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.161705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.871654 (E_RNA) where: Base-Base interactions energy: -1223.973 where: short stacking energy: -485.509 Base-Backbone interact. energy: 1.571 local terms energy: -542.470117 where: bonds (distance) C4'-P energy: -106.535 bonds (distance) P-C4' energy: -93.420 flat angles C4'-P-C4' energy: -121.348 flat angles P-C4'-P energy: -85.842 tors. eta vs tors. theta energy: -135.325 Dist. restrs. and SS energy: 9.710 (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: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1592.036299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.036299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.554578 (E_RNA) where: Base-Base interactions energy: -1109.051 where: short stacking energy: -444.890 Base-Backbone interact. energy: 0.933 local terms energy: -502.436933 where: bonds (distance) C4'-P energy: -106.618 bonds (distance) P-C4' energy: -100.689 flat angles C4'-P-C4' energy: -118.096 flat angles P-C4'-P energy: -76.947 tors. eta vs tors. theta energy: -100.087 Dist. restrs. and SS energy: 18.518 (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: 197 Temperature: 1.300000 Total energy: -1506.276952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.276952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.236522 (E_RNA) where: Base-Base interactions energy: -1083.323 where: short stacking energy: -431.071 Base-Backbone interact. energy: 2.267 local terms energy: -453.180665 where: bonds (distance) C4'-P energy: -98.862 bonds (distance) P-C4' energy: -84.547 flat angles C4'-P-C4' energy: -112.861 flat angles P-C4'-P energy: -59.627 tors. eta vs tors. theta energy: -97.283 Dist. restrs. and SS energy: 27.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1400.195093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.195093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.644973 (E_RNA) where: Base-Base interactions energy: -1008.450 where: short stacking energy: -411.077 Base-Backbone interact. energy: 1.521 local terms energy: -426.716531 where: bonds (distance) C4'-P energy: -93.190 bonds (distance) P-C4' energy: -95.576 flat angles C4'-P-C4' energy: -99.244 flat angles P-C4'-P energy: -51.056 tors. eta vs tors. theta energy: -87.651 Dist. restrs. and SS energy: 33.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -2280.910599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.910599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.743337 (E_RNA) where: Base-Base interactions energy: -1613.102 where: short stacking energy: -678.386 Base-Backbone interact. energy: 1.978 local terms energy: -682.619836 where: bonds (distance) C4'-P energy: -123.566 bonds (distance) P-C4' energy: -121.111 flat angles C4'-P-C4' energy: -147.220 flat angles P-C4'-P energy: -97.776 tors. eta vs tors. theta energy: -192.948 Dist. restrs. and SS energy: 12.833 (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: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -2201.512272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.512272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.594045 (E_RNA) where: Base-Base interactions energy: -1559.743 where: short stacking energy: -614.317 Base-Backbone interact. energy: 0.922 local terms energy: -652.772563 where: bonds (distance) C4'-P energy: -120.612 bonds (distance) P-C4' energy: -119.769 flat angles C4'-P-C4' energy: -143.428 flat angles P-C4'-P energy: -100.113 tors. eta vs tors. theta energy: -168.851 Dist. restrs. and SS energy: 10.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -2147.585788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.585788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.531739 (E_RNA) where: Base-Base interactions energy: -1518.015 where: short stacking energy: -614.241 Base-Backbone interact. energy: -3.982 local terms energy: -647.535003 where: bonds (distance) C4'-P energy: -123.877 bonds (distance) P-C4' energy: -129.451 flat angles C4'-P-C4' energy: -128.285 flat angles P-C4'-P energy: -84.587 tors. eta vs tors. theta energy: -181.334 Dist. restrs. and SS energy: 21.946 (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: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -2019.574268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.574268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.814769 (E_RNA) where: Base-Base interactions energy: -1420.524 where: short stacking energy: -561.499 Base-Backbone interact. energy: -6.610 local terms energy: -608.680746 where: bonds (distance) C4'-P energy: -118.411 bonds (distance) P-C4' energy: -105.552 flat angles C4'-P-C4' energy: -141.105 flat angles P-C4'-P energy: -82.373 tors. eta vs tors. theta energy: -161.240 Dist. restrs. and SS energy: 16.241 (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: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1927.634851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.634851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.812822 (E_RNA) where: Base-Base interactions energy: -1354.977 where: short stacking energy: -571.777 Base-Backbone interact. energy: 1.561 local terms energy: -586.396493 where: bonds (distance) C4'-P energy: -107.528 bonds (distance) P-C4' energy: -118.279 flat angles C4'-P-C4' energy: -119.293 flat angles P-C4'-P energy: -82.919 tors. eta vs tors. theta energy: -158.377 Dist. restrs. and SS energy: 12.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1847.562142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.562142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.775413 (E_RNA) where: Base-Base interactions energy: -1310.150 where: short stacking energy: -529.815 Base-Backbone interact. energy: -1.312 local terms energy: -556.314096 where: bonds (distance) C4'-P energy: -79.794 bonds (distance) P-C4' energy: -120.545 flat angles C4'-P-C4' energy: -129.984 flat angles P-C4'-P energy: -67.828 tors. eta vs tors. theta energy: -158.163 Dist. restrs. and SS energy: 20.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1785.313253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.313253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.258869 (E_RNA) where: Base-Base interactions energy: -1251.399 where: short stacking energy: -484.991 Base-Backbone interact. energy: -2.329 local terms energy: -548.530996 where: bonds (distance) C4'-P energy: -101.766 bonds (distance) P-C4' energy: -114.429 flat angles C4'-P-C4' energy: -115.278 flat angles P-C4'-P energy: -84.319 tors. eta vs tors. theta energy: -132.739 Dist. restrs. and SS energy: 16.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1634.319616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.319616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.013848 (E_RNA) where: Base-Base interactions energy: -1137.641 where: short stacking energy: -443.039 Base-Backbone interact. energy: 0.121 local terms energy: -515.493816 where: bonds (distance) C4'-P energy: -108.701 bonds (distance) P-C4' energy: -113.729 flat angles C4'-P-C4' energy: -121.340 flat angles P-C4'-P energy: -74.841 tors. eta vs tors. theta energy: -96.883 Dist. restrs. and SS energy: 18.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1549.180217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.180217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.902998 (E_RNA) where: Base-Base interactions energy: -1087.101 where: short stacking energy: -424.571 Base-Backbone interact. energy: -0.413 local terms energy: -486.389117 where: bonds (distance) C4'-P energy: -110.705 bonds (distance) P-C4' energy: -99.639 flat angles C4'-P-C4' energy: -109.063 flat angles P-C4'-P energy: -64.248 tors. eta vs tors. theta energy: -102.735 Dist. restrs. and SS energy: 24.723 (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: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1384.084481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.084481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.795190 (E_RNA) where: Base-Base interactions energy: -990.390 where: short stacking energy: -374.593 Base-Backbone interact. energy: -0.119 local terms energy: -423.285863 where: bonds (distance) C4'-P energy: -91.467 bonds (distance) P-C4' energy: -92.117 flat angles C4'-P-C4' energy: -84.649 flat angles P-C4'-P energy: -61.420 tors. eta vs tors. theta energy: -93.633 Dist. restrs. and SS energy: 29.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -2239.507105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.507105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.088483 (E_RNA) where: Base-Base interactions energy: -1568.995 where: short stacking energy: -644.027 Base-Backbone interact. energy: -0.333 local terms energy: -683.759874 where: bonds (distance) C4'-P energy: -128.608 bonds (distance) P-C4' energy: -133.762 flat angles C4'-P-C4' energy: -138.821 flat angles P-C4'-P energy: -90.583 tors. eta vs tors. theta energy: -191.986 Dist. restrs. and SS energy: 13.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -2209.570714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.570714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.831325 (E_RNA) where: Base-Base interactions energy: -1556.518 where: short stacking energy: -615.670 Base-Backbone interact. energy: -3.232 local terms energy: -663.081695 where: bonds (distance) C4'-P energy: -127.056 bonds (distance) P-C4' energy: -116.372 flat angles C4'-P-C4' energy: -141.128 flat angles P-C4'-P energy: -101.734 tors. eta vs tors. theta energy: -176.792 Dist. restrs. and SS energy: 13.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -2121.554569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.554569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.752079 (E_RNA) where: Base-Base interactions energy: -1534.040 where: short stacking energy: -602.913 Base-Backbone interact. energy: 0.248 local terms energy: -607.960263 where: bonds (distance) C4'-P energy: -109.384 bonds (distance) P-C4' energy: -110.063 flat angles C4'-P-C4' energy: -133.829 flat angles P-C4'-P energy: -81.607 tors. eta vs tors. theta energy: -173.078 Dist. restrs. and SS energy: 20.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -2016.620492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.620492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.056142 (E_RNA) where: Base-Base interactions energy: -1383.888 where: short stacking energy: -541.703 Base-Backbone interact. energy: -0.253 local terms energy: -646.915050 where: bonds (distance) C4'-P energy: -127.341 bonds (distance) P-C4' energy: -132.522 flat angles C4'-P-C4' energy: -140.857 flat angles P-C4'-P energy: -87.641 tors. eta vs tors. theta energy: -158.553 Dist. restrs. and SS energy: 14.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1924.753710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.753710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.970513 (E_RNA) where: Base-Base interactions energy: -1352.508 where: short stacking energy: -574.643 Base-Backbone interact. energy: -1.220 local terms energy: -590.242016 where: bonds (distance) C4'-P energy: -117.957 bonds (distance) P-C4' energy: -105.661 flat angles C4'-P-C4' energy: -129.320 flat angles P-C4'-P energy: -82.853 tors. eta vs tors. theta energy: -154.450 Dist. restrs. and SS energy: 19.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1819.991666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.991666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.973393 (E_RNA) where: Base-Base interactions energy: -1278.911 where: short stacking energy: -506.224 Base-Backbone interact. energy: -2.803 local terms energy: -561.258823 where: bonds (distance) C4'-P energy: -100.568 bonds (distance) P-C4' energy: -103.465 flat angles C4'-P-C4' energy: -129.686 flat angles P-C4'-P energy: -85.009 tors. eta vs tors. theta energy: -142.531 Dist. restrs. and SS energy: 22.982 (S_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: 199 Temperature: 1.200000 Total energy: -1770.036197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.036197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.479385 (E_RNA) where: Base-Base interactions energy: -1239.699 where: short stacking energy: -493.450 Base-Backbone interact. energy: -1.329 local terms energy: -543.452119 where: bonds (distance) C4'-P energy: -120.618 bonds (distance) P-C4' energy: -107.618 flat angles C4'-P-C4' energy: -122.464 flat angles P-C4'-P energy: -67.769 tors. eta vs tors. theta energy: -124.983 Dist. restrs. and SS energy: 14.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1697.425222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.425222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.387646 (E_RNA) where: Base-Base interactions energy: -1190.795 where: short stacking energy: -460.696 Base-Backbone interact. energy: -3.777 local terms energy: -517.815486 where: bonds (distance) C4'-P energy: -108.103 bonds (distance) P-C4' energy: -99.840 flat angles C4'-P-C4' energy: -105.536 flat angles P-C4'-P energy: -74.232 tors. eta vs tors. theta energy: -130.105 Dist. restrs. and SS energy: 14.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1524.358989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.358989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.585124 (E_RNA) where: Base-Base interactions energy: -1069.748 where: short stacking energy: -416.617 Base-Backbone interact. energy: 0.021 local terms energy: -476.857657 where: bonds (distance) C4'-P energy: -105.965 bonds (distance) P-C4' energy: -99.997 flat angles C4'-P-C4' energy: -104.159 flat angles P-C4'-P energy: -57.609 tors. eta vs tors. theta energy: -109.127 Dist. restrs. and SS energy: 22.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1464.066255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.066255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.168004 (E_RNA) where: Base-Base interactions energy: -1049.049 where: short stacking energy: -394.700 Base-Backbone interact. energy: 2.133 local terms energy: -434.252486 where: bonds (distance) C4'-P energy: -75.934 bonds (distance) P-C4' energy: -92.496 flat angles C4'-P-C4' energy: -115.083 flat angles P-C4'-P energy: -62.685 tors. eta vs tors. theta energy: -88.054 Dist. restrs. and SS energy: 17.102 (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: 200 Temperature: 0.900000 Total energy: -2234.878429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.878429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.943779 (E_RNA) where: Base-Base interactions energy: -1568.229 where: short stacking energy: -662.593 Base-Backbone interact. energy: 2.530 local terms energy: -685.244837 where: bonds (distance) C4'-P energy: -119.200 bonds (distance) P-C4' energy: -132.069 flat angles C4'-P-C4' energy: -141.517 flat angles P-C4'-P energy: -93.211 tors. eta vs tors. theta energy: -199.248 Dist. restrs. and SS energy: 16.065 (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: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -2200.276545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.276545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.818613 (E_RNA) where: Base-Base interactions energy: -1544.740 where: short stacking energy: -631.667 Base-Backbone interact. energy: -1.138 local terms energy: -667.940287 where: bonds (distance) C4'-P energy: -128.369 bonds (distance) P-C4' energy: -123.495 flat angles C4'-P-C4' energy: -139.464 flat angles P-C4'-P energy: -98.464 tors. eta vs tors. theta energy: -178.148 Dist. restrs. and SS energy: 13.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -2115.686552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.686552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.541259 (E_RNA) where: Base-Base interactions energy: -1496.640 where: short stacking energy: -607.236 Base-Backbone interact. energy: -2.040 local terms energy: -638.861589 where: bonds (distance) C4'-P energy: -115.703 bonds (distance) P-C4' energy: -126.361 flat angles C4'-P-C4' energy: -138.929 flat angles P-C4'-P energy: -90.978 tors. eta vs tors. theta energy: -166.890 Dist. restrs. and SS energy: 21.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -2040.466567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.466567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.168188 (E_RNA) where: Base-Base interactions energy: -1432.287 where: short stacking energy: -576.372 Base-Backbone interact. energy: 0.476 local terms energy: -625.357199 where: bonds (distance) C4'-P energy: -123.783 bonds (distance) P-C4' energy: -123.953 flat angles C4'-P-C4' energy: -125.818 flat angles P-C4'-P energy: -92.412 tors. eta vs tors. theta energy: -159.391 Dist. restrs. and SS energy: 16.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1959.151502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.151502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.056211 (E_RNA) where: Base-Base interactions energy: -1386.201 where: short stacking energy: -566.818 Base-Backbone interact. energy: -1.489 local terms energy: -583.366583 where: bonds (distance) C4'-P energy: -113.591 bonds (distance) P-C4' energy: -106.511 flat angles C4'-P-C4' energy: -130.502 flat angles P-C4'-P energy: -76.751 tors. eta vs tors. theta energy: -156.011 Dist. restrs. and SS energy: 11.905 (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: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1844.745732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.745732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.264927 (E_RNA) where: Base-Base interactions energy: -1277.828 where: short stacking energy: -504.198 Base-Backbone interact. energy: -2.937 local terms energy: -581.500240 where: bonds (distance) C4'-P energy: -107.949 bonds (distance) P-C4' energy: -121.561 flat angles C4'-P-C4' energy: -123.197 flat angles P-C4'-P energy: -72.985 tors. eta vs tors. theta energy: -155.808 Dist. restrs. and SS energy: 17.519 (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: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1746.318037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.318037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.491488 (E_RNA) where: Base-Base interactions energy: -1251.754 where: short stacking energy: -499.897 Base-Backbone interact. energy: 4.016 local terms energy: -518.754072 where: bonds (distance) C4'-P energy: -92.098 bonds (distance) P-C4' energy: -111.129 flat angles C4'-P-C4' energy: -120.849 flat angles P-C4'-P energy: -66.775 tors. eta vs tors. theta energy: -127.903 Dist. restrs. and SS energy: 20.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1689.928174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.928174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.692535 (E_RNA) where: Base-Base interactions energy: -1193.687 where: short stacking energy: -467.130 Base-Backbone interact. energy: -1.474 local terms energy: -510.531000 where: bonds (distance) C4'-P energy: -86.400 bonds (distance) P-C4' energy: -82.391 flat angles C4'-P-C4' energy: -132.137 flat angles P-C4'-P energy: -85.412 tors. eta vs tors. theta energy: -124.191 Dist. restrs. and SS energy: 15.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1546.419966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.419966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.610508 (E_RNA) where: Base-Base interactions energy: -1073.605 where: short stacking energy: -413.817 Base-Backbone interact. energy: -3.454 local terms energy: -497.551194 where: bonds (distance) C4'-P energy: -95.084 bonds (distance) P-C4' energy: -96.771 flat angles C4'-P-C4' energy: -123.286 flat angles P-C4'-P energy: -76.999 tors. eta vs tors. theta energy: -105.411 Dist. restrs. and SS energy: 28.191 (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: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1432.462861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.462861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.639109 (E_RNA) where: Base-Base interactions energy: -1026.369 where: short stacking energy: -411.386 Base-Backbone interact. energy: -2.663 local terms energy: -431.607716 where: bonds (distance) C4'-P energy: -99.660 bonds (distance) P-C4' energy: -91.029 flat angles C4'-P-C4' energy: -93.310 flat angles P-C4'-P energy: -50.103 tors. eta vs tors. theta energy: -97.506 Dist. restrs. and SS energy: 28.176 (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: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -2237.667818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.667818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.774938 (E_RNA) where: Base-Base interactions energy: -1572.854 where: short stacking energy: -662.117 Base-Backbone interact. energy: -1.051 local terms energy: -673.869906 where: bonds (distance) C4'-P energy: -129.409 bonds (distance) P-C4' energy: -125.937 flat angles C4'-P-C4' energy: -137.457 flat angles P-C4'-P energy: -96.856 tors. eta vs tors. theta energy: -184.211 Dist. restrs. and SS energy: 10.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -2189.691736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.691736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.352000 (E_RNA) where: Base-Base interactions energy: -1532.031 where: short stacking energy: -623.901 Base-Backbone interact. energy: 5.862 local terms energy: -675.182713 where: bonds (distance) C4'-P energy: -132.228 bonds (distance) P-C4' energy: -116.530 flat angles C4'-P-C4' energy: -151.275 flat angles P-C4'-P energy: -101.971 tors. eta vs tors. theta energy: -173.179 Dist. restrs. and SS energy: 11.660 (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: 201 Temperature: 1.000000 Total energy: -2131.515008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.515008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.514269 (E_RNA) where: Base-Base interactions energy: -1511.489 where: short stacking energy: -620.667 Base-Backbone interact. energy: -5.095 local terms energy: -636.930529 where: bonds (distance) C4'-P energy: -114.977 bonds (distance) P-C4' energy: -104.378 flat angles C4'-P-C4' energy: -146.164 flat angles P-C4'-P energy: -99.876 tors. eta vs tors. theta energy: -171.535 Dist. restrs. and SS energy: 21.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1999.866162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.866162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.128044 (E_RNA) where: Base-Base interactions energy: -1413.702 where: short stacking energy: -566.798 Base-Backbone interact. energy: -1.368 local terms energy: -602.058626 where: bonds (distance) C4'-P energy: -115.777 bonds (distance) P-C4' energy: -112.472 flat angles C4'-P-C4' energy: -125.530 flat angles P-C4'-P energy: -84.443 tors. eta vs tors. theta energy: -163.837 Dist. restrs. and SS energy: 17.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1975.118154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.118154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.106507 (E_RNA) where: Base-Base interactions energy: -1397.882 where: short stacking energy: -557.165 Base-Backbone interact. energy: -0.648 local terms energy: -591.576432 where: bonds (distance) C4'-P energy: -120.296 bonds (distance) P-C4' energy: -96.776 flat angles C4'-P-C4' energy: -126.130 flat angles P-C4'-P energy: -81.674 tors. eta vs tors. theta energy: -166.699 Dist. restrs. and SS energy: 14.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1813.817596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.817596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.919368 (E_RNA) where: Base-Base interactions energy: -1276.235 where: short stacking energy: -510.951 Base-Backbone interact. energy: 1.951 local terms energy: -552.635048 where: bonds (distance) C4'-P energy: -105.580 bonds (distance) P-C4' energy: -102.507 flat angles C4'-P-C4' energy: -122.477 flat angles P-C4'-P energy: -72.518 tors. eta vs tors. theta energy: -149.553 Dist. restrs. and SS energy: 13.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1772.952546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.952546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.205485 (E_RNA) where: Base-Base interactions energy: -1259.804 where: short stacking energy: -501.230 Base-Backbone interact. energy: 3.763 local terms energy: -537.164019 where: bonds (distance) C4'-P energy: -97.049 bonds (distance) P-C4' energy: -108.491 flat angles C4'-P-C4' energy: -114.776 flat angles P-C4'-P energy: -77.192 tors. eta vs tors. theta energy: -139.656 Dist. restrs. and SS energy: 20.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1636.889805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.889805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.787851 (E_RNA) where: Base-Base interactions energy: -1192.205 where: short stacking energy: -447.929 Base-Backbone interact. energy: 0.441 local terms energy: -463.024291 where: bonds (distance) C4'-P energy: -99.168 bonds (distance) P-C4' energy: -97.816 flat angles C4'-P-C4' energy: -110.062 flat angles P-C4'-P energy: -46.042 tors. eta vs tors. theta energy: -109.936 Dist. restrs. and SS energy: 17.898 (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: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1508.809794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.809794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.199298 (E_RNA) where: Base-Base interactions energy: -1076.136 where: short stacking energy: -411.793 Base-Backbone interact. energy: -1.993 local terms energy: -445.070072 where: bonds (distance) C4'-P energy: -94.996 bonds (distance) P-C4' energy: -86.457 flat angles C4'-P-C4' energy: -103.661 flat angles P-C4'-P energy: -59.508 tors. eta vs tors. theta energy: -100.447 Dist. restrs. and SS energy: 14.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1418.850097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.850097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.309487 (E_RNA) where: Base-Base interactions energy: -1006.003 where: short stacking energy: -401.740 Base-Backbone interact. energy: 1.952 local terms energy: -442.258681 where: bonds (distance) C4'-P energy: -83.741 bonds (distance) P-C4' energy: -108.439 flat angles C4'-P-C4' energy: -91.824 flat angles P-C4'-P energy: -66.796 tors. eta vs tors. theta energy: -91.458 Dist. restrs. and SS energy: 27.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -2250.420155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.420155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.131317 (E_RNA) where: Base-Base interactions energy: -1608.532 where: short stacking energy: -660.233 Base-Backbone interact. energy: -0.463 local terms energy: -652.137065 where: bonds (distance) C4'-P energy: -121.050 bonds (distance) P-C4' energy: -116.033 flat angles C4'-P-C4' energy: -141.425 flat angles P-C4'-P energy: -93.181 tors. eta vs tors. theta energy: -180.449 Dist. restrs. and SS energy: 10.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -2189.980780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.980780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.466077 (E_RNA) where: Base-Base interactions energy: -1542.242 where: short stacking energy: -603.688 Base-Backbone interact. energy: 1.426 local terms energy: -659.649731 where: bonds (distance) C4'-P energy: -116.458 bonds (distance) P-C4' energy: -127.448 flat angles C4'-P-C4' energy: -144.473 flat angles P-C4'-P energy: -94.458 tors. eta vs tors. theta energy: -176.812 Dist. restrs. and SS energy: 10.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -2145.668269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.668269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.461914 (E_RNA) where: Base-Base interactions energy: -1502.554 where: short stacking energy: -610.666 Base-Backbone interact. energy: -3.064 local terms energy: -662.843788 where: bonds (distance) C4'-P energy: -107.085 bonds (distance) P-C4' energy: -125.836 flat angles C4'-P-C4' energy: -148.866 flat angles P-C4'-P energy: -102.441 tors. eta vs tors. theta energy: -178.616 Dist. restrs. and SS energy: 22.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1987.764537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.764537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.022847 (E_RNA) where: Base-Base interactions energy: -1432.412 where: short stacking energy: -561.769 Base-Backbone interact. energy: -1.650 local terms energy: -569.960447 where: bonds (distance) C4'-P energy: -106.961 bonds (distance) P-C4' energy: -109.161 flat angles C4'-P-C4' energy: -125.829 flat angles P-C4'-P energy: -77.247 tors. eta vs tors. theta energy: -150.763 Dist. restrs. and SS energy: 16.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1970.434245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.434245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.532192 (E_RNA) where: Base-Base interactions energy: -1409.472 where: short stacking energy: -566.095 Base-Backbone interact. energy: 0.989 local terms energy: -576.048808 where: bonds (distance) C4'-P energy: -105.036 bonds (distance) P-C4' energy: -108.123 flat angles C4'-P-C4' energy: -123.524 flat angles P-C4'-P energy: -78.306 tors. eta vs tors. theta energy: -161.060 Dist. restrs. and SS energy: 14.098 (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: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1835.512317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.512317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.102138 (E_RNA) where: Base-Base interactions energy: -1300.434 where: short stacking energy: -532.806 Base-Backbone interact. energy: 1.625 local terms energy: -559.292714 where: bonds (distance) C4'-P energy: -101.533 bonds (distance) P-C4' energy: -95.520 flat angles C4'-P-C4' energy: -119.631 flat angles P-C4'-P energy: -85.013 tors. eta vs tors. theta energy: -157.595 Dist. restrs. and SS energy: 22.590 (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: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1782.002595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.002595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.464158 (E_RNA) where: Base-Base interactions energy: -1259.627 where: short stacking energy: -519.342 Base-Backbone interact. energy: -0.213 local terms energy: -548.624119 where: bonds (distance) C4'-P energy: -117.068 bonds (distance) P-C4' energy: -99.542 flat angles C4'-P-C4' energy: -118.164 flat angles P-C4'-P energy: -69.667 tors. eta vs tors. theta energy: -144.183 Dist. restrs. and SS energy: 26.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1635.554382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.554382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.290218 (E_RNA) where: Base-Base interactions energy: -1169.306 where: short stacking energy: -452.980 Base-Backbone interact. energy: 8.184 local terms energy: -491.168282 where: bonds (distance) C4'-P energy: -92.868 bonds (distance) P-C4' energy: -85.986 flat angles C4'-P-C4' energy: -109.635 flat angles P-C4'-P energy: -77.619 tors. eta vs tors. theta energy: -125.060 Dist. restrs. and SS energy: 16.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1504.571506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.571506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.159735 (E_RNA) where: Base-Base interactions energy: -1047.901 where: short stacking energy: -404.940 Base-Backbone interact. energy: -1.686 local terms energy: -472.572926 where: bonds (distance) C4'-P energy: -90.782 bonds (distance) P-C4' energy: -95.359 flat angles C4'-P-C4' energy: -123.523 flat angles P-C4'-P energy: -61.762 tors. eta vs tors. theta energy: -101.146 Dist. restrs. and SS energy: 17.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1397.037777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.037777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.456960 (E_RNA) where: Base-Base interactions energy: -965.603 where: short stacking energy: -399.496 Base-Backbone interact. energy: -3.128 local terms energy: -457.726400 where: bonds (distance) C4'-P energy: -88.422 bonds (distance) P-C4' energy: -85.655 flat angles C4'-P-C4' energy: -119.462 flat angles P-C4'-P energy: -61.434 tors. eta vs tors. theta energy: -102.753 Dist. restrs. and SS energy: 29.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -2251.787590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.787590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.518078 (E_RNA) where: Base-Base interactions energy: -1598.230 where: short stacking energy: -648.485 Base-Backbone interact. energy: -2.512 local terms energy: -663.775578 where: bonds (distance) C4'-P energy: -115.876 bonds (distance) P-C4' energy: -123.431 flat angles C4'-P-C4' energy: -146.174 flat angles P-C4'-P energy: -88.776 tors. eta vs tors. theta energy: -189.518 Dist. restrs. and SS energy: 12.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -2192.232392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.232392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.149489 (E_RNA) where: Base-Base interactions energy: -1557.089 where: short stacking energy: -632.534 Base-Backbone interact. energy: 0.794 local terms energy: -657.854691 where: bonds (distance) C4'-P energy: -123.090 bonds (distance) P-C4' energy: -128.242 flat angles C4'-P-C4' energy: -142.139 flat angles P-C4'-P energy: -85.558 tors. eta vs tors. theta energy: -178.826 Dist. restrs. and SS energy: 21.917 (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: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -2118.316868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.316868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.227207 (E_RNA) where: Base-Base interactions energy: -1494.410 where: short stacking energy: -605.596 Base-Backbone interact. energy: -0.941 local terms energy: -634.875950 where: bonds (distance) C4'-P energy: -130.545 bonds (distance) P-C4' energy: -118.367 flat angles C4'-P-C4' energy: -131.220 flat angles P-C4'-P energy: -84.890 tors. eta vs tors. theta energy: -169.855 Dist. restrs. and SS energy: 11.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1978.248144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.248144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.306069 (E_RNA) where: Base-Base interactions energy: -1385.716 where: short stacking energy: -566.949 Base-Backbone interact. energy: 1.973 local terms energy: -606.562944 where: bonds (distance) C4'-P energy: -118.327 bonds (distance) P-C4' energy: -117.106 flat angles C4'-P-C4' energy: -120.521 flat angles P-C4'-P energy: -87.172 tors. eta vs tors. theta energy: -163.437 Dist. restrs. and SS energy: 12.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1981.874029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.874029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.777576 (E_RNA) where: Base-Base interactions energy: -1411.183 where: short stacking energy: -574.536 Base-Backbone interact. energy: 1.905 local terms energy: -590.499924 where: bonds (distance) C4'-P energy: -116.641 bonds (distance) P-C4' energy: -107.239 flat angles C4'-P-C4' energy: -129.953 flat angles P-C4'-P energy: -78.168 tors. eta vs tors. theta energy: -158.498 Dist. restrs. and SS energy: 17.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1874.243604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.243604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.792663 (E_RNA) where: Base-Base interactions energy: -1287.950 where: short stacking energy: -539.537 Base-Backbone interact. energy: 2.732 local terms energy: -600.574411 where: bonds (distance) C4'-P energy: -109.185 bonds (distance) P-C4' energy: -116.548 flat angles C4'-P-C4' energy: -134.643 flat angles P-C4'-P energy: -82.670 tors. eta vs tors. theta energy: -157.529 Dist. restrs. and SS energy: 11.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1755.927620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.927620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.559503 (E_RNA) where: Base-Base interactions energy: -1226.895 where: short stacking energy: -498.395 Base-Backbone interact. energy: -1.694 local terms energy: -552.970485 where: bonds (distance) C4'-P energy: -99.023 bonds (distance) P-C4' energy: -109.240 flat angles C4'-P-C4' energy: -117.006 flat angles P-C4'-P energy: -76.639 tors. eta vs tors. theta energy: -151.062 Dist. restrs. and SS energy: 25.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1665.233805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.233805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.075879 (E_RNA) where: Base-Base interactions energy: -1156.732 where: short stacking energy: -452.225 Base-Backbone interact. energy: -2.961 local terms energy: -526.382664 where: bonds (distance) C4'-P energy: -99.225 bonds (distance) P-C4' energy: -105.294 flat angles C4'-P-C4' energy: -124.422 flat angles P-C4'-P energy: -68.285 tors. eta vs tors. theta energy: -129.157 Dist. restrs. and SS energy: 20.842 (S_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: 203 Temperature: 1.300000 Total energy: -1516.312324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.312324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.639616 (E_RNA) where: Base-Base interactions energy: -1071.642 where: short stacking energy: -419.667 Base-Backbone interact. energy: 3.341 local terms energy: -468.338788 where: bonds (distance) C4'-P energy: -92.824 bonds (distance) P-C4' energy: -104.181 flat angles C4'-P-C4' energy: -117.165 flat angles P-C4'-P energy: -57.357 tors. eta vs tors. theta energy: -96.811 Dist. restrs. and SS energy: 20.327 (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: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1415.096275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.096275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.548441 (E_RNA) where: Base-Base interactions energy: -993.522 where: short stacking energy: -393.028 Base-Backbone interact. energy: -1.584 local terms energy: -468.442243 where: bonds (distance) C4'-P energy: -105.755 bonds (distance) P-C4' energy: -96.935 flat angles C4'-P-C4' energy: -114.037 flat angles P-C4'-P energy: -64.495 tors. eta vs tors. theta energy: -87.221 Dist. restrs. and SS energy: 48.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -2259.885758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.885758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.906003 (E_RNA) where: Base-Base interactions energy: -1585.618 where: short stacking energy: -639.069 Base-Backbone interact. energy: 0.691 local terms energy: -685.978946 where: bonds (distance) C4'-P energy: -128.895 bonds (distance) P-C4' energy: -127.710 flat angles C4'-P-C4' energy: -150.136 flat angles P-C4'-P energy: -86.900 tors. eta vs tors. theta energy: -192.338 Dist. restrs. and SS energy: 11.020 (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: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -2182.655892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.655892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.301946 (E_RNA) where: Base-Base interactions energy: -1574.752 where: short stacking energy: -640.196 Base-Backbone interact. energy: 0.778 local terms energy: -633.327961 where: bonds (distance) C4'-P energy: -117.784 bonds (distance) P-C4' energy: -127.964 flat angles C4'-P-C4' energy: -131.837 flat angles P-C4'-P energy: -82.983 tors. eta vs tors. theta energy: -172.760 Dist. restrs. and SS energy: 24.646 (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: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -2171.160380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.160380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.415192 (E_RNA) where: Base-Base interactions energy: -1538.898 where: short stacking energy: -610.602 Base-Backbone interact. energy: -1.557 local terms energy: -640.960176 where: bonds (distance) C4'-P energy: -121.831 bonds (distance) P-C4' energy: -115.592 flat angles C4'-P-C4' energy: -139.992 flat angles P-C4'-P energy: -87.565 tors. eta vs tors. theta energy: -175.981 Dist. restrs. and SS energy: 10.255 (S_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: 204 Temperature: 1.050000 Total energy: -1983.577127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.577127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.927318 (E_RNA) where: Base-Base interactions energy: -1398.096 where: short stacking energy: -567.184 Base-Backbone interact. energy: -0.648 local terms energy: -596.183242 where: bonds (distance) C4'-P energy: -115.518 bonds (distance) P-C4' energy: -108.748 flat angles C4'-P-C4' energy: -130.189 flat angles P-C4'-P energy: -70.962 tors. eta vs tors. theta energy: -170.765 Dist. restrs. and SS energy: 11.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1940.467832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.467832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.328411 (E_RNA) where: Base-Base interactions energy: -1381.861 where: short stacking energy: -548.976 Base-Backbone interact. energy: -3.290 local terms energy: -568.177572 where: bonds (distance) C4'-P energy: -120.406 bonds (distance) P-C4' energy: -97.125 flat angles C4'-P-C4' energy: -127.865 flat angles P-C4'-P energy: -71.926 tors. eta vs tors. theta energy: -150.855 Dist. restrs. and SS energy: 12.861 (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: 204 Temperature: 1.150000 Total energy: -1817.301273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.301273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.238470 (E_RNA) where: Base-Base interactions energy: -1246.550 where: short stacking energy: -521.544 Base-Backbone interact. energy: -3.126 local terms energy: -581.562809 where: bonds (distance) C4'-P energy: -95.160 bonds (distance) P-C4' energy: -116.733 flat angles C4'-P-C4' energy: -140.066 flat angles P-C4'-P energy: -81.195 tors. eta vs tors. theta energy: -148.409 Dist. restrs. and SS energy: 13.937 (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: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1765.436612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.436612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.265595 (E_RNA) where: Base-Base interactions energy: -1235.193 where: short stacking energy: -516.488 Base-Backbone interact. energy: -0.688 local terms energy: -550.384518 where: bonds (distance) C4'-P energy: -100.551 bonds (distance) P-C4' energy: -111.531 flat angles C4'-P-C4' energy: -115.288 flat angles P-C4'-P energy: -69.469 tors. eta vs tors. theta energy: -153.546 Dist. restrs. and SS energy: 20.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1678.194775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.194775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.554374 (E_RNA) where: Base-Base interactions energy: -1170.650 where: short stacking energy: -461.239 Base-Backbone interact. energy: -2.182 local terms energy: -525.722421 where: bonds (distance) C4'-P energy: -102.138 bonds (distance) P-C4' energy: -105.120 flat angles C4'-P-C4' energy: -118.075 flat angles P-C4'-P energy: -74.770 tors. eta vs tors. theta energy: -125.620 Dist. restrs. and SS energy: 20.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1492.624345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.624345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.401457 (E_RNA) where: Base-Base interactions energy: -1020.997 where: short stacking energy: -422.813 Base-Backbone interact. energy: -1.431 local terms energy: -492.974009 where: bonds (distance) C4'-P energy: -100.195 bonds (distance) P-C4' energy: -104.101 flat angles C4'-P-C4' energy: -105.887 flat angles P-C4'-P energy: -70.529 tors. eta vs tors. theta energy: -112.262 Dist. restrs. and SS energy: 22.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1408.509086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.509086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.354493 (E_RNA) where: Base-Base interactions energy: -1003.187 where: short stacking energy: -386.844 Base-Backbone interact. energy: -3.167 local terms energy: -431.000779 where: bonds (distance) C4'-P energy: -88.425 bonds (distance) P-C4' energy: -107.980 flat angles C4'-P-C4' energy: -101.475 flat angles P-C4'-P energy: -46.465 tors. eta vs tors. theta energy: -86.656 Dist. restrs. and SS energy: 28.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -2262.474573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.474573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.110178 (E_RNA) where: Base-Base interactions energy: -1599.353 where: short stacking energy: -646.605 Base-Backbone interact. energy: -2.571 local terms energy: -672.186081 where: bonds (distance) C4'-P energy: -123.376 bonds (distance) P-C4' energy: -122.007 flat angles C4'-P-C4' energy: -135.606 flat angles P-C4'-P energy: -100.772 tors. eta vs tors. theta energy: -190.425 Dist. restrs. and SS energy: 11.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -2184.804583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.804583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.944680 (E_RNA) where: Base-Base interactions energy: -1552.547 where: short stacking energy: -631.603 Base-Backbone interact. energy: -0.978 local terms energy: -655.419502 where: bonds (distance) C4'-P energy: -127.892 bonds (distance) P-C4' energy: -113.416 flat angles C4'-P-C4' energy: -148.455 flat angles P-C4'-P energy: -83.451 tors. eta vs tors. theta energy: -182.205 Dist. restrs. and SS energy: 24.140 (S_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: -2140.590083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.590083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.303961 (E_RNA) where: Base-Base interactions energy: -1536.058 where: short stacking energy: -608.625 Base-Backbone interact. energy: 2.876 local terms energy: -618.122171 where: bonds (distance) C4'-P energy: -118.975 bonds (distance) P-C4' energy: -106.029 flat angles C4'-P-C4' energy: -130.635 flat angles P-C4'-P energy: -88.876 tors. eta vs tors. theta energy: -173.607 Dist. restrs. and SS energy: 10.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1958.590874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.590874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.782859 (E_RNA) where: Base-Base interactions energy: -1379.872 where: short stacking energy: -569.588 Base-Backbone interact. energy: 1.953 local terms energy: -595.864444 where: bonds (distance) C4'-P energy: -114.400 bonds (distance) P-C4' energy: -122.872 flat angles C4'-P-C4' energy: -120.500 flat angles P-C4'-P energy: -80.769 tors. eta vs tors. theta energy: -157.324 Dist. restrs. and SS energy: 15.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1950.008921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.008921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.641653 (E_RNA) where: Base-Base interactions energy: -1375.351 where: short stacking energy: -535.308 Base-Backbone interact. energy: 1.697 local terms energy: -589.987220 where: bonds (distance) C4'-P energy: -107.360 bonds (distance) P-C4' energy: -110.983 flat angles C4'-P-C4' energy: -140.047 flat angles P-C4'-P energy: -80.103 tors. eta vs tors. theta energy: -151.494 Dist. restrs. and SS energy: 13.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1826.569750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.569750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.747729 (E_RNA) where: Base-Base interactions energy: -1282.581 where: short stacking energy: -516.009 Base-Backbone interact. energy: -2.546 local terms energy: -561.620886 where: bonds (distance) C4'-P energy: -104.031 bonds (distance) P-C4' energy: -123.214 flat angles C4'-P-C4' energy: -124.832 flat angles P-C4'-P energy: -79.659 tors. eta vs tors. theta energy: -129.885 Dist. restrs. and SS energy: 20.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1763.282009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.282009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.269223 (E_RNA) where: Base-Base interactions energy: -1221.157 where: short stacking energy: -486.329 Base-Backbone interact. energy: -2.042 local terms energy: -580.070357 where: bonds (distance) C4'-P energy: -106.718 bonds (distance) P-C4' energy: -121.660 flat angles C4'-P-C4' energy: -125.144 flat angles P-C4'-P energy: -88.907 tors. eta vs tors. theta energy: -137.641 Dist. restrs. and SS energy: 39.987 (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: 205 Temperature: 1.250000 Total energy: -1692.554907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.554907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.564550 (E_RNA) where: Base-Base interactions energy: -1164.691 where: short stacking energy: -471.799 Base-Backbone interact. energy: 2.373 local terms energy: -549.247305 where: bonds (distance) C4'-P energy: -114.119 bonds (distance) P-C4' energy: -114.850 flat angles C4'-P-C4' energy: -116.962 flat angles P-C4'-P energy: -69.636 tors. eta vs tors. theta energy: -133.680 Dist. restrs. and SS energy: 19.010 (S_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: -1523.658381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.658381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.354390 (E_RNA) where: Base-Base interactions energy: -1106.296 where: short stacking energy: -448.650 Base-Backbone interact. energy: -1.175 local terms energy: -462.882565 where: bonds (distance) C4'-P energy: -87.179 bonds (distance) P-C4' energy: -87.032 flat angles C4'-P-C4' energy: -112.747 flat angles P-C4'-P energy: -51.397 tors. eta vs tors. theta energy: -124.527 Dist. restrs. and SS energy: 46.696 (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: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1436.990529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.990529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.764357 (E_RNA) where: Base-Base interactions energy: -1001.654 where: short stacking energy: -403.777 Base-Backbone interact. energy: -3.091 local terms energy: -461.019284 where: bonds (distance) C4'-P energy: -94.906 bonds (distance) P-C4' energy: -104.713 flat angles C4'-P-C4' energy: -108.021 flat angles P-C4'-P energy: -50.817 tors. eta vs tors. theta energy: -102.562 Dist. restrs. and SS energy: 28.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -2268.705564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.705564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.460965 (E_RNA) where: Base-Base interactions energy: -1580.612 where: short stacking energy: -666.723 Base-Backbone interact. energy: -3.153 local terms energy: -696.696188 where: bonds (distance) C4'-P energy: -131.600 bonds (distance) P-C4' energy: -136.025 flat angles C4'-P-C4' energy: -141.174 flat angles P-C4'-P energy: -92.163 tors. eta vs tors. theta energy: -195.735 Dist. restrs. and SS energy: 11.755 (S_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: 206 Temperature: 0.950000 Total energy: -2194.530156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.530156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.150798 (E_RNA) where: Base-Base interactions energy: -1576.512 where: short stacking energy: -641.380 Base-Backbone interact. energy: -0.372 local terms energy: -639.266608 where: bonds (distance) C4'-P energy: -117.872 bonds (distance) P-C4' energy: -108.941 flat angles C4'-P-C4' energy: -136.341 flat angles P-C4'-P energy: -94.806 tors. eta vs tors. theta energy: -181.307 Dist. restrs. and SS energy: 21.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -2171.997588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.997588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.023724 (E_RNA) where: Base-Base interactions energy: -1545.938 where: short stacking energy: -603.758 Base-Backbone interact. energy: -3.466 local terms energy: -633.619418 where: bonds (distance) C4'-P energy: -130.617 bonds (distance) P-C4' energy: -95.480 flat angles C4'-P-C4' energy: -146.465 flat angles P-C4'-P energy: -88.985 tors. eta vs tors. theta energy: -172.073 Dist. restrs. and SS energy: 11.026 (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: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1945.696703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.696703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.915406 (E_RNA) where: Base-Base interactions energy: -1367.288 where: short stacking energy: -541.260 Base-Backbone interact. energy: -3.421 local terms energy: -597.206101 where: bonds (distance) C4'-P energy: -110.587 bonds (distance) P-C4' energy: -124.739 flat angles C4'-P-C4' energy: -134.705 flat angles P-C4'-P energy: -69.656 tors. eta vs tors. theta energy: -157.520 Dist. restrs. and SS energy: 22.219 (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: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1936.346437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.346437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.739708 (E_RNA) where: Base-Base interactions energy: -1373.971 where: short stacking energy: -535.597 Base-Backbone interact. energy: -4.788 local terms energy: -568.981335 where: bonds (distance) C4'-P energy: -109.060 bonds (distance) P-C4' energy: -103.593 flat angles C4'-P-C4' energy: -126.648 flat angles P-C4'-P energy: -85.995 tors. eta vs tors. theta energy: -143.685 Dist. restrs. and SS energy: 11.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1864.685782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.685782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.430008 (E_RNA) where: Base-Base interactions energy: -1288.592 where: short stacking energy: -528.758 Base-Backbone interact. energy: -1.797 local terms energy: -589.041282 where: bonds (distance) C4'-P energy: -106.635 bonds (distance) P-C4' energy: -123.859 flat angles C4'-P-C4' energy: -119.083 flat angles P-C4'-P energy: -85.062 tors. eta vs tors. theta energy: -154.403 Dist. restrs. and SS energy: 14.744 (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: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1738.258806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.258806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.744697 (E_RNA) where: Base-Base interactions energy: -1204.507 where: short stacking energy: -496.137 Base-Backbone interact. energy: -1.873 local terms energy: -558.364726 where: bonds (distance) C4'-P energy: -102.114 bonds (distance) P-C4' energy: -118.708 flat angles C4'-P-C4' energy: -117.102 flat angles P-C4'-P energy: -81.045 tors. eta vs tors. theta energy: -139.395 Dist. restrs. and SS energy: 26.486 (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: 206 Temperature: 1.250000 Total energy: -1633.828195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.828195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.901664 (E_RNA) where: Base-Base interactions energy: -1137.186 where: short stacking energy: -464.066 Base-Backbone interact. energy: 0.708 local terms energy: -520.424074 where: bonds (distance) C4'-P energy: -108.928 bonds (distance) P-C4' energy: -116.625 flat angles C4'-P-C4' energy: -114.245 flat angles P-C4'-P energy: -73.726 tors. eta vs tors. theta energy: -106.900 Dist. restrs. and SS energy: 23.073 (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: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1577.676515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.676515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.378599 (E_RNA) where: Base-Base interactions energy: -1119.549 where: short stacking energy: -451.559 Base-Backbone interact. energy: -2.075 local terms energy: -481.753818 where: bonds (distance) C4'-P energy: -96.382 bonds (distance) P-C4' energy: -100.172 flat angles C4'-P-C4' energy: -110.575 flat angles P-C4'-P energy: -52.883 tors. eta vs tors. theta energy: -121.743 Dist. restrs. and SS energy: 25.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1485.880213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.880213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.747812 (E_RNA) where: Base-Base interactions energy: -1051.541 where: short stacking energy: -433.822 Base-Backbone interact. energy: -1.116 local terms energy: -451.090285 where: bonds (distance) C4'-P energy: -99.959 bonds (distance) P-C4' energy: -99.193 flat angles C4'-P-C4' energy: -90.195 flat angles P-C4'-P energy: -49.970 tors. eta vs tors. theta energy: -111.773 Dist. restrs. and SS energy: 17.868 (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: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -2281.115897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.115897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.217840 (E_RNA) where: Base-Base interactions energy: -1620.668 where: short stacking energy: -655.292 Base-Backbone interact. energy: -1.439 local terms energy: -670.111141 where: bonds (distance) C4'-P energy: -127.171 bonds (distance) P-C4' energy: -128.438 flat angles C4'-P-C4' energy: -139.250 flat angles P-C4'-P energy: -94.440 tors. eta vs tors. theta energy: -180.812 Dist. restrs. and SS energy: 11.102 (S_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: 207 Temperature: 0.950000 Total energy: -2141.980905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.980905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.278654 (E_RNA) where: Base-Base interactions energy: -1511.658 where: short stacking energy: -623.728 Base-Backbone interact. energy: -0.002 local terms energy: -658.618344 where: bonds (distance) C4'-P energy: -120.227 bonds (distance) P-C4' energy: -129.122 flat angles C4'-P-C4' energy: -140.800 flat angles P-C4'-P energy: -93.597 tors. eta vs tors. theta energy: -174.873 Dist. restrs. and SS energy: 28.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -2144.494037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.494037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.793026 (E_RNA) where: Base-Base interactions energy: -1510.965 where: short stacking energy: -600.518 Base-Backbone interact. energy: -1.276 local terms energy: -643.552254 where: bonds (distance) C4'-P energy: -116.692 bonds (distance) P-C4' energy: -129.030 flat angles C4'-P-C4' energy: -134.628 flat angles P-C4'-P energy: -82.191 tors. eta vs tors. theta energy: -181.010 Dist. restrs. and SS energy: 11.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -2027.312386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.312386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.726353 (E_RNA) where: Base-Base interactions energy: -1421.423 where: short stacking energy: -594.173 Base-Backbone interact. energy: 3.110 local terms energy: -623.413597 where: bonds (distance) C4'-P energy: -122.523 bonds (distance) P-C4' energy: -109.614 flat angles C4'-P-C4' energy: -130.771 flat angles P-C4'-P energy: -90.533 tors. eta vs tors. theta energy: -169.971 Dist. restrs. and SS energy: 14.414 (S_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: 207 Temperature: 1.100000 Total energy: -1940.770618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.770618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.030178 (E_RNA) where: Base-Base interactions energy: -1385.078 where: short stacking energy: -544.765 Base-Backbone interact. energy: -2.054 local terms energy: -569.898050 where: bonds (distance) C4'-P energy: -99.123 bonds (distance) P-C4' energy: -103.691 flat angles C4'-P-C4' energy: -133.446 flat angles P-C4'-P energy: -76.734 tors. eta vs tors. theta energy: -156.904 Dist. restrs. and SS energy: 16.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1801.281512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.281512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.499017 (E_RNA) where: Base-Base interactions energy: -1247.361 where: short stacking energy: -505.045 Base-Backbone interact. energy: 3.531 local terms energy: -572.669394 where: bonds (distance) C4'-P energy: -109.903 bonds (distance) P-C4' energy: -98.597 flat angles C4'-P-C4' energy: -139.312 flat angles P-C4'-P energy: -77.038 tors. eta vs tors. theta energy: -147.820 Dist. restrs. and SS energy: 15.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1820.502058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.502058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.136170 (E_RNA) where: Base-Base interactions energy: -1296.928 where: short stacking energy: -531.721 Base-Backbone interact. energy: -2.224 local terms energy: -544.984343 where: bonds (distance) C4'-P energy: -83.198 bonds (distance) P-C4' energy: -109.675 flat angles C4'-P-C4' energy: -130.706 flat angles P-C4'-P energy: -63.244 tors. eta vs tors. theta energy: -158.162 Dist. restrs. and SS energy: 23.634 (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: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1594.505108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.505108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.782086 (E_RNA) where: Base-Base interactions energy: -1120.259 where: short stacking energy: -467.624 Base-Backbone interact. energy: -0.632 local terms energy: -492.890906 where: bonds (distance) C4'-P energy: -104.009 bonds (distance) P-C4' energy: -102.897 flat angles C4'-P-C4' energy: -106.607 flat angles P-C4'-P energy: -50.857 tors. eta vs tors. theta energy: -128.520 Dist. restrs. and SS energy: 19.277 (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: 207 Temperature: 1.300000 Total energy: -1581.264117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.264117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.084199 (E_RNA) where: Base-Base interactions energy: -1110.929 where: short stacking energy: -438.475 Base-Backbone interact. energy: 6.772 local terms energy: -496.927821 where: bonds (distance) C4'-P energy: -92.626 bonds (distance) P-C4' energy: -112.626 flat angles C4'-P-C4' energy: -99.155 flat angles P-C4'-P energy: -76.054 tors. eta vs tors. theta energy: -116.468 Dist. restrs. and SS energy: 19.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1483.295999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.295999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.209555 (E_RNA) where: Base-Base interactions energy: -1033.654 where: short stacking energy: -414.526 Base-Backbone interact. energy: -0.033 local terms energy: -476.522874 where: bonds (distance) C4'-P energy: -86.076 bonds (distance) P-C4' energy: -106.282 flat angles C4'-P-C4' energy: -123.015 flat angles P-C4'-P energy: -61.478 tors. eta vs tors. theta energy: -99.672 Dist. restrs. and SS energy: 26.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -2255.950975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.950975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.478030 (E_RNA) where: Base-Base interactions energy: -1603.566 where: short stacking energy: -663.006 Base-Backbone interact. energy: -3.355 local terms energy: -661.557003 where: bonds (distance) C4'-P energy: -110.968 bonds (distance) P-C4' energy: -126.741 flat angles C4'-P-C4' energy: -143.933 flat angles P-C4'-P energy: -92.082 tors. eta vs tors. theta energy: -187.833 Dist. restrs. and SS energy: 12.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -2129.315273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.315273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.001403 (E_RNA) where: Base-Base interactions energy: -1494.689 where: short stacking energy: -601.302 Base-Backbone interact. energy: -2.208 local terms energy: -656.105130 where: bonds (distance) C4'-P energy: -103.599 bonds (distance) P-C4' energy: -137.501 flat angles C4'-P-C4' energy: -143.658 flat angles P-C4'-P energy: -96.820 tors. eta vs tors. theta energy: -174.527 Dist. restrs. and SS energy: 23.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -2073.917431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.917431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.301485 (E_RNA) where: Base-Base interactions energy: -1485.175 where: short stacking energy: -585.497 Base-Backbone interact. energy: -4.180 local terms energy: -596.946020 where: bonds (distance) C4'-P energy: -122.782 bonds (distance) P-C4' energy: -116.260 flat angles C4'-P-C4' energy: -121.909 flat angles P-C4'-P energy: -73.056 tors. eta vs tors. theta energy: -162.939 Dist. restrs. and SS energy: 12.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -2047.046280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.046280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.757588 (E_RNA) where: Base-Base interactions energy: -1462.728 where: short stacking energy: -591.141 Base-Backbone interact. energy: 0.141 local terms energy: -593.170035 where: bonds (distance) C4'-P energy: -107.072 bonds (distance) P-C4' energy: -113.225 flat angles C4'-P-C4' energy: -122.510 flat angles P-C4'-P energy: -91.162 tors. eta vs tors. theta energy: -159.201 Dist. restrs. and SS energy: 8.711 (S_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: 208 Temperature: 1.100000 Total energy: -1911.710016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.710016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.728957 (E_RNA) where: Base-Base interactions energy: -1327.395 where: short stacking energy: -555.954 Base-Backbone interact. energy: 3.118 local terms energy: -597.452674 where: bonds (distance) C4'-P energy: -118.166 bonds (distance) P-C4' energy: -106.307 flat angles C4'-P-C4' energy: -125.100 flat angles P-C4'-P energy: -90.464 tors. eta vs tors. theta energy: -157.415 Dist. restrs. and SS energy: 10.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1860.388657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.388657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.652058 (E_RNA) where: Base-Base interactions energy: -1306.246 where: short stacking energy: -514.215 Base-Backbone interact. energy: -3.695 local terms energy: -567.711204 where: bonds (distance) C4'-P energy: -100.414 bonds (distance) P-C4' energy: -113.142 flat angles C4'-P-C4' energy: -126.491 flat angles P-C4'-P energy: -76.275 tors. eta vs tors. theta energy: -151.389 Dist. restrs. and SS energy: 17.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1816.344526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.344526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.849882 (E_RNA) where: Base-Base interactions energy: -1293.018 where: short stacking energy: -519.671 Base-Backbone interact. energy: -6.294 local terms energy: -540.537883 where: bonds (distance) C4'-P energy: -94.976 bonds (distance) P-C4' energy: -113.427 flat angles C4'-P-C4' energy: -122.690 flat angles P-C4'-P energy: -46.380 tors. eta vs tors. theta energy: -163.066 Dist. restrs. and SS energy: 23.505 (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: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1665.895423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.895423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.858532 (E_RNA) where: Base-Base interactions energy: -1150.224 where: short stacking energy: -466.434 Base-Backbone interact. energy: 1.409 local terms energy: -538.043502 where: bonds (distance) C4'-P energy: -105.715 bonds (distance) P-C4' energy: -114.247 flat angles C4'-P-C4' energy: -115.532 flat angles P-C4'-P energy: -71.511 tors. eta vs tors. theta energy: -131.038 Dist. restrs. and SS energy: 20.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1519.569417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.569417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.491674 (E_RNA) where: Base-Base interactions energy: -1091.848 where: short stacking energy: -409.618 Base-Backbone interact. energy: -1.941 local terms energy: -447.702184 where: bonds (distance) C4'-P energy: -94.173 bonds (distance) P-C4' energy: -115.087 flat angles C4'-P-C4' energy: -93.749 flat angles P-C4'-P energy: -52.774 tors. eta vs tors. theta energy: -91.919 Dist. restrs. and SS energy: 21.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1518.532418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.532418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.856588 (E_RNA) where: Base-Base interactions energy: -1101.122 where: short stacking energy: -465.587 Base-Backbone interact. energy: 0.254 local terms energy: -462.988505 where: bonds (distance) C4'-P energy: -90.876 bonds (distance) P-C4' energy: -90.587 flat angles C4'-P-C4' energy: -101.780 flat angles P-C4'-P energy: -59.743 tors. eta vs tors. theta energy: -120.002 Dist. restrs. and SS energy: 45.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -2235.974528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.974528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.889980 (E_RNA) where: Base-Base interactions energy: -1559.553 where: short stacking energy: -664.838 Base-Backbone interact. energy: -4.273 local terms energy: -684.064181 where: bonds (distance) C4'-P energy: -121.396 bonds (distance) P-C4' energy: -133.600 flat angles C4'-P-C4' energy: -141.158 flat angles P-C4'-P energy: -98.448 tors. eta vs tors. theta energy: -189.462 Dist. restrs. and SS energy: 11.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -2155.225393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.225393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.090713 (E_RNA) where: Base-Base interactions energy: -1521.577 where: short stacking energy: -617.593 Base-Backbone interact. energy: -4.358 local terms energy: -649.155685 where: bonds (distance) C4'-P energy: -123.992 bonds (distance) P-C4' energy: -125.112 flat angles C4'-P-C4' energy: -133.486 flat angles P-C4'-P energy: -89.024 tors. eta vs tors. theta energy: -177.543 Dist. restrs. and SS energy: 19.865 (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: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -2092.967214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.967214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.195327 (E_RNA) where: Base-Base interactions energy: -1525.153 where: short stacking energy: -626.786 Base-Backbone interact. energy: -1.073 local terms energy: -577.969054 where: bonds (distance) C4'-P energy: -99.492 bonds (distance) P-C4' energy: -96.383 flat angles C4'-P-C4' energy: -120.298 flat angles P-C4'-P energy: -87.178 tors. eta vs tors. theta energy: -174.619 Dist. restrs. and SS energy: 11.228 (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: 209 Temperature: 1.050000 Total energy: -2079.059582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.059582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.527423 (E_RNA) where: Base-Base interactions energy: -1496.439 where: short stacking energy: -595.924 Base-Backbone interact. energy: 0.660 local terms energy: -593.748109 where: bonds (distance) C4'-P energy: -113.730 bonds (distance) P-C4' energy: -112.494 flat angles C4'-P-C4' energy: -118.584 flat angles P-C4'-P energy: -87.537 tors. eta vs tors. theta energy: -161.403 Dist. restrs. and SS energy: 10.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1921.925084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.925084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.714535 (E_RNA) where: Base-Base interactions energy: -1336.806 where: short stacking energy: -546.655 Base-Backbone interact. energy: -0.281 local terms energy: -602.627619 where: bonds (distance) C4'-P energy: -113.755 bonds (distance) P-C4' energy: -113.903 flat angles C4'-P-C4' energy: -131.367 flat angles P-C4'-P energy: -76.894 tors. eta vs tors. theta energy: -166.709 Dist. restrs. and SS energy: 17.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1823.026178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.026178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.108720 (E_RNA) where: Base-Base interactions energy: -1289.236 where: short stacking energy: -531.998 Base-Backbone interact. energy: -0.767 local terms energy: -554.106443 where: bonds (distance) C4'-P energy: -106.652 bonds (distance) P-C4' energy: -114.976 flat angles C4'-P-C4' energy: -113.379 flat angles P-C4'-P energy: -68.411 tors. eta vs tors. theta energy: -150.689 Dist. restrs. and SS energy: 21.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1776.264279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.264279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.618048 (E_RNA) where: Base-Base interactions energy: -1260.190 where: short stacking energy: -487.572 Base-Backbone interact. energy: -1.105 local terms energy: -531.323111 where: bonds (distance) C4'-P energy: -103.776 bonds (distance) P-C4' energy: -103.221 flat angles C4'-P-C4' energy: -117.282 flat angles P-C4'-P energy: -76.792 tors. eta vs tors. theta energy: -130.251 Dist. restrs. and SS energy: 16.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1594.238526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.238526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.419481 (E_RNA) where: Base-Base interactions energy: -1126.183 where: short stacking energy: -445.779 Base-Backbone interact. energy: -1.690 local terms energy: -497.546294 where: bonds (distance) C4'-P energy: -118.472 bonds (distance) P-C4' energy: -96.520 flat angles C4'-P-C4' energy: -104.256 flat angles P-C4'-P energy: -59.862 tors. eta vs tors. theta energy: -118.438 Dist. restrs. and SS energy: 31.181 (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: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1609.553037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.553037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.260478 (E_RNA) where: Base-Base interactions energy: -1138.474 where: short stacking energy: -432.184 Base-Backbone interact. energy: -1.827 local terms energy: -479.959640 where: bonds (distance) C4'-P energy: -100.087 bonds (distance) P-C4' energy: -102.320 flat angles C4'-P-C4' energy: -98.839 flat angles P-C4'-P energy: -58.538 tors. eta vs tors. theta energy: -120.176 Dist. restrs. and SS energy: 10.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1457.665360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.665360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.145848 (E_RNA) where: Base-Base interactions energy: -1033.550 where: short stacking energy: -415.810 Base-Backbone interact. energy: -4.011 local terms energy: -463.584609 where: bonds (distance) C4'-P energy: -68.707 bonds (distance) P-C4' energy: -110.199 flat angles C4'-P-C4' energy: -105.646 flat angles P-C4'-P energy: -73.787 tors. eta vs tors. theta energy: -105.246 Dist. restrs. and SS energy: 43.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -2260.739582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.739582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.446410 (E_RNA) where: Base-Base interactions energy: -1592.558 where: short stacking energy: -665.314 Base-Backbone interact. energy: -2.428 local terms energy: -679.460299 where: bonds (distance) C4'-P energy: -125.182 bonds (distance) P-C4' energy: -117.629 flat angles C4'-P-C4' energy: -139.497 flat angles P-C4'-P energy: -102.169 tors. eta vs tors. theta energy: -194.982 Dist. restrs. and SS energy: 13.707 (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: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -2141.277984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.277984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.562277 (E_RNA) where: Base-Base interactions energy: -1525.634 where: short stacking energy: -629.267 Base-Backbone interact. energy: -2.978 local terms energy: -631.949738 where: bonds (distance) C4'-P energy: -126.939 bonds (distance) P-C4' energy: -115.297 flat angles C4'-P-C4' energy: -130.795 flat angles P-C4'-P energy: -83.551 tors. eta vs tors. theta energy: -175.368 Dist. restrs. and SS energy: 19.284 (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: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -2173.915546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.915546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.985018 (E_RNA) where: Base-Base interactions energy: -1519.679 where: short stacking energy: -595.415 Base-Backbone interact. energy: -4.079 local terms energy: -661.227373 where: bonds (distance) C4'-P energy: -140.138 bonds (distance) P-C4' energy: -122.814 flat angles C4'-P-C4' energy: -138.663 flat angles P-C4'-P energy: -88.138 tors. eta vs tors. theta energy: -171.475 Dist. restrs. and SS energy: 11.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -2070.134384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.134384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.201966 (E_RNA) where: Base-Base interactions energy: -1440.704 where: short stacking energy: -597.345 Base-Backbone interact. energy: 2.903 local terms energy: -644.400136 where: bonds (distance) C4'-P energy: -127.066 bonds (distance) P-C4' energy: -121.366 flat angles C4'-P-C4' energy: -140.548 flat angles P-C4'-P energy: -81.465 tors. eta vs tors. theta energy: -173.955 Dist. restrs. and SS energy: 12.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1934.348943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.348943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.416393 (E_RNA) where: Base-Base interactions energy: -1351.104 where: short stacking energy: -544.908 Base-Backbone interact. energy: -4.607 local terms energy: -595.705268 where: bonds (distance) C4'-P energy: -108.250 bonds (distance) P-C4' energy: -117.551 flat angles C4'-P-C4' energy: -130.838 flat angles P-C4'-P energy: -85.464 tors. eta vs tors. theta energy: -153.602 Dist. restrs. and SS energy: 17.067 (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: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1857.812799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.812799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.440770 (E_RNA) where: Base-Base interactions energy: -1314.766 where: short stacking energy: -531.124 Base-Backbone interact. energy: -2.534 local terms energy: -561.140686 where: bonds (distance) C4'-P energy: -99.312 bonds (distance) P-C4' energy: -105.917 flat angles C4'-P-C4' energy: -128.699 flat angles P-C4'-P energy: -82.719 tors. eta vs tors. theta energy: -144.493 Dist. restrs. and SS energy: 20.628 (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: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1776.903982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.903982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.531470 (E_RNA) where: Base-Base interactions energy: -1245.558 where: short stacking energy: -497.013 Base-Backbone interact. energy: -6.068 local terms energy: -542.905324 where: bonds (distance) C4'-P energy: -108.103 bonds (distance) P-C4' energy: -98.984 flat angles C4'-P-C4' energy: -128.418 flat angles P-C4'-P energy: -69.386 tors. eta vs tors. theta energy: -138.015 Dist. restrs. and SS energy: 17.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1619.940483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.940483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.625621 (E_RNA) where: Base-Base interactions energy: -1126.238 where: short stacking energy: -465.811 Base-Backbone interact. energy: -1.351 local terms energy: -518.036277 where: bonds (distance) C4'-P energy: -98.796 bonds (distance) P-C4' energy: -104.553 flat angles C4'-P-C4' energy: -115.976 flat angles P-C4'-P energy: -68.255 tors. eta vs tors. theta energy: -130.456 Dist. restrs. and SS energy: 25.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1589.319738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.319738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.118577 (E_RNA) where: Base-Base interactions energy: -1135.369 where: short stacking energy: -458.434 Base-Backbone interact. energy: 0.576 local terms energy: -468.325996 where: bonds (distance) C4'-P energy: -78.023 bonds (distance) P-C4' energy: -83.052 flat angles C4'-P-C4' energy: -114.326 flat angles P-C4'-P energy: -61.886 tors. eta vs tors. theta energy: -131.039 Dist. restrs. and SS energy: 13.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1435.934604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.934604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.969779 (E_RNA) where: Base-Base interactions energy: -1033.417 where: short stacking energy: -427.251 Base-Backbone interact. energy: 2.340 local terms energy: -440.893146 where: bonds (distance) C4'-P energy: -67.756 bonds (distance) P-C4' energy: -93.461 flat angles C4'-P-C4' energy: -105.613 flat angles P-C4'-P energy: -72.487 tors. eta vs tors. theta energy: -101.575 Dist. restrs. and SS energy: 36.035 (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: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -2238.873831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.873831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.194044 (E_RNA) where: Base-Base interactions energy: -1588.659 where: short stacking energy: -674.326 Base-Backbone interact. energy: -0.751 local terms energy: -662.783848 where: bonds (distance) C4'-P energy: -105.381 bonds (distance) P-C4' energy: -128.978 flat angles C4'-P-C4' energy: -130.869 flat angles P-C4'-P energy: -99.029 tors. eta vs tors. theta energy: -198.527 Dist. restrs. and SS energy: 13.320 (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: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -2189.636689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.636689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.632667 (E_RNA) where: Base-Base interactions energy: -1539.463 where: short stacking energy: -619.419 Base-Backbone interact. energy: -4.198 local terms energy: -657.972438 where: bonds (distance) C4'-P energy: -130.131 bonds (distance) P-C4' energy: -113.701 flat angles C4'-P-C4' energy: -148.902 flat angles P-C4'-P energy: -89.425 tors. eta vs tors. theta energy: -175.813 Dist. restrs. and SS energy: 11.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -2140.673290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.673290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.075859 (E_RNA) where: Base-Base interactions energy: -1504.762 where: short stacking energy: -618.541 Base-Backbone interact. energy: -2.774 local terms energy: -652.540042 where: bonds (distance) C4'-P energy: -117.499 bonds (distance) P-C4' energy: -132.282 flat angles C4'-P-C4' energy: -128.934 flat angles P-C4'-P energy: -100.732 tors. eta vs tors. theta energy: -173.093 Dist. restrs. and SS energy: 19.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -2007.437899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.437899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.245397 (E_RNA) where: Base-Base interactions energy: -1403.574 where: short stacking energy: -559.096 Base-Backbone interact. energy: -2.781 local terms energy: -618.890658 where: bonds (distance) C4'-P energy: -116.518 bonds (distance) P-C4' energy: -119.536 flat angles C4'-P-C4' energy: -128.718 flat angles P-C4'-P energy: -87.161 tors. eta vs tors. theta energy: -166.958 Dist. restrs. and SS energy: 17.807 (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: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1917.761171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.761171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.746621 (E_RNA) where: Base-Base interactions energy: -1326.971 where: short stacking energy: -552.435 Base-Backbone interact. energy: -1.501 local terms energy: -602.274706 where: bonds (distance) C4'-P energy: -122.324 bonds (distance) P-C4' energy: -116.081 flat angles C4'-P-C4' energy: -124.834 flat angles P-C4'-P energy: -84.218 tors. eta vs tors. theta energy: -154.817 Dist. restrs. and SS energy: 12.985 (S_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: 211 Temperature: 1.150000 Total energy: -1855.854917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.854917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.998987 (E_RNA) where: Base-Base interactions energy: -1296.360 where: short stacking energy: -522.676 Base-Backbone interact. energy: -3.036 local terms energy: -580.602758 where: bonds (distance) C4'-P energy: -114.060 bonds (distance) P-C4' energy: -106.932 flat angles C4'-P-C4' energy: -114.671 flat angles P-C4'-P energy: -87.620 tors. eta vs tors. theta energy: -157.320 Dist. restrs. and SS energy: 24.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1750.795204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.795204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.077787 (E_RNA) where: Base-Base interactions energy: -1251.503 where: short stacking energy: -502.854 Base-Backbone interact. energy: 6.463 local terms energy: -536.038290 where: bonds (distance) C4'-P energy: -91.668 bonds (distance) P-C4' energy: -115.321 flat angles C4'-P-C4' energy: -114.799 flat angles P-C4'-P energy: -79.376 tors. eta vs tors. theta energy: -134.875 Dist. restrs. and SS energy: 30.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1619.198442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.198442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.411056 (E_RNA) where: Base-Base interactions energy: -1141.200 where: short stacking energy: -465.755 Base-Backbone interact. energy: -1.979 local terms energy: -501.232328 where: bonds (distance) C4'-P energy: -97.969 bonds (distance) P-C4' energy: -99.136 flat angles C4'-P-C4' energy: -121.179 flat angles P-C4'-P energy: -57.998 tors. eta vs tors. theta energy: -124.951 Dist. restrs. and SS energy: 25.213 (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: 211 Temperature: 1.300000 Total energy: -1567.958013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.958013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.061287 (E_RNA) where: Base-Base interactions energy: -1108.485 where: short stacking energy: -446.943 Base-Backbone interact. energy: 2.281 local terms energy: -486.857091 where: bonds (distance) C4'-P energy: -97.346 bonds (distance) P-C4' energy: -115.354 flat angles C4'-P-C4' energy: -103.478 flat angles P-C4'-P energy: -59.395 tors. eta vs tors. theta energy: -111.285 Dist. restrs. and SS energy: 25.103 (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: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1458.629741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.629741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.343997 (E_RNA) where: Base-Base interactions energy: -1026.890 where: short stacking energy: -405.967 Base-Backbone interact. energy: 1.396 local terms energy: -452.849393 where: bonds (distance) C4'-P energy: -102.593 bonds (distance) P-C4' energy: -87.214 flat angles C4'-P-C4' energy: -95.870 flat angles P-C4'-P energy: -75.376 tors. eta vs tors. theta energy: -91.797 Dist. restrs. and SS energy: 19.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -2255.109252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.109252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.599378 (E_RNA) where: Base-Base interactions energy: -1583.265 where: short stacking energy: -660.635 Base-Backbone interact. energy: -5.145 local terms energy: -681.189268 where: bonds (distance) C4'-P energy: -133.640 bonds (distance) P-C4' energy: -112.892 flat angles C4'-P-C4' energy: -145.456 flat angles P-C4'-P energy: -87.927 tors. eta vs tors. theta energy: -201.274 Dist. restrs. and SS energy: 14.490 (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: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -2195.459421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.459421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.961124 (E_RNA) where: Base-Base interactions energy: -1553.772 where: short stacking energy: -604.976 Base-Backbone interact. energy: -3.675 local terms energy: -650.514517 where: bonds (distance) C4'-P energy: -125.409 bonds (distance) P-C4' energy: -116.558 flat angles C4'-P-C4' energy: -137.003 flat angles P-C4'-P energy: -86.829 tors. eta vs tors. theta energy: -184.717 Dist. restrs. and SS energy: 12.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -2128.066620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.066620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.596191 (E_RNA) where: Base-Base interactions energy: -1497.003 where: short stacking energy: -609.394 Base-Backbone interact. energy: 0.688 local terms energy: -655.281052 where: bonds (distance) C4'-P energy: -118.775 bonds (distance) P-C4' energy: -121.145 flat angles C4'-P-C4' energy: -145.872 flat angles P-C4'-P energy: -89.649 tors. eta vs tors. theta energy: -179.840 Dist. restrs. and SS energy: 23.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -2027.404987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.404987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.751250 (E_RNA) where: Base-Base interactions energy: -1436.011 where: short stacking energy: -584.235 Base-Backbone interact. energy: -1.098 local terms energy: -599.641728 where: bonds (distance) C4'-P energy: -108.153 bonds (distance) P-C4' energy: -118.152 flat angles C4'-P-C4' energy: -132.520 flat angles P-C4'-P energy: -80.824 tors. eta vs tors. theta energy: -159.992 Dist. restrs. and SS energy: 9.346 (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: 212 Temperature: 1.100000 Total energy: -1923.277253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.277253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.788684 (E_RNA) where: Base-Base interactions energy: -1338.825 where: short stacking energy: -545.891 Base-Backbone interact. energy: -2.286 local terms energy: -601.676909 where: bonds (distance) C4'-P energy: -113.412 bonds (distance) P-C4' energy: -127.509 flat angles C4'-P-C4' energy: -124.621 flat angles P-C4'-P energy: -86.097 tors. eta vs tors. theta energy: -150.038 Dist. restrs. and SS energy: 19.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1846.260886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.260886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.589807 (E_RNA) where: Base-Base interactions energy: -1289.074 where: short stacking energy: -523.723 Base-Backbone interact. energy: -1.950 local terms energy: -572.565282 where: bonds (distance) C4'-P energy: -104.764 bonds (distance) P-C4' energy: -128.737 flat angles C4'-P-C4' energy: -119.094 flat angles P-C4'-P energy: -72.948 tors. eta vs tors. theta energy: -147.021 Dist. restrs. and SS energy: 17.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1747.704325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.704325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.164987 (E_RNA) where: Base-Base interactions energy: -1215.912 where: short stacking energy: -489.584 Base-Backbone interact. energy: -5.383 local terms energy: -542.870734 where: bonds (distance) C4'-P energy: -108.624 bonds (distance) P-C4' energy: -121.148 flat angles C4'-P-C4' energy: -106.486 flat angles P-C4'-P energy: -67.444 tors. eta vs tors. theta energy: -139.169 Dist. restrs. and SS energy: 16.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1647.317217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.317217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.925169 (E_RNA) where: Base-Base interactions energy: -1181.510 where: short stacking energy: -453.216 Base-Backbone interact. energy: -0.003 local terms energy: -492.412354 where: bonds (distance) C4'-P energy: -107.261 bonds (distance) P-C4' energy: -89.775 flat angles C4'-P-C4' energy: -107.811 flat angles P-C4'-P energy: -71.095 tors. eta vs tors. theta energy: -116.470 Dist. restrs. and SS energy: 26.608 (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: 212 Temperature: 1.300000 Total energy: -1565.764762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.764762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.539841 (E_RNA) where: Base-Base interactions energy: -1093.720 where: short stacking energy: -454.731 Base-Backbone interact. energy: -1.556 local terms energy: -491.264590 where: bonds (distance) C4'-P energy: -100.152 bonds (distance) P-C4' energy: -97.294 flat angles C4'-P-C4' energy: -125.969 flat angles P-C4'-P energy: -56.835 tors. eta vs tors. theta energy: -111.014 Dist. restrs. and SS energy: 20.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1403.410884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.410884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.170719 (E_RNA) where: Base-Base interactions energy: -1000.110 where: short stacking energy: -400.168 Base-Backbone interact. energy: -2.232 local terms energy: -429.829383 where: bonds (distance) C4'-P energy: -86.820 bonds (distance) P-C4' energy: -98.494 flat angles C4'-P-C4' energy: -98.122 flat angles P-C4'-P energy: -58.536 tors. eta vs tors. theta energy: -87.857 Dist. restrs. and SS energy: 28.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -2241.452881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.452881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.305377 (E_RNA) where: Base-Base interactions energy: -1587.119 where: short stacking energy: -644.627 Base-Backbone interact. energy: -1.261 local terms energy: -665.925769 where: bonds (distance) C4'-P energy: -130.507 bonds (distance) P-C4' energy: -126.070 flat angles C4'-P-C4' energy: -132.008 flat angles P-C4'-P energy: -86.767 tors. eta vs tors. theta energy: -190.574 Dist. restrs. and SS energy: 12.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -2203.842618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.842618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.304998 (E_RNA) where: Base-Base interactions energy: -1546.965 where: short stacking energy: -629.967 Base-Backbone interact. energy: -3.721 local terms energy: -663.619665 where: bonds (distance) C4'-P energy: -122.686 bonds (distance) P-C4' energy: -127.652 flat angles C4'-P-C4' energy: -139.585 flat angles P-C4'-P energy: -90.562 tors. eta vs tors. theta energy: -183.135 Dist. restrs. and SS energy: 10.462 (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: 213 Temperature: 1.000000 Total energy: -2124.954986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.954986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.608316 (E_RNA) where: Base-Base interactions energy: -1509.962 where: short stacking energy: -608.427 Base-Backbone interact. energy: -0.403 local terms energy: -638.243492 where: bonds (distance) C4'-P energy: -122.698 bonds (distance) P-C4' energy: -109.641 flat angles C4'-P-C4' energy: -137.034 flat angles P-C4'-P energy: -90.652 tors. eta vs tors. theta energy: -178.219 Dist. restrs. and SS energy: 23.653 (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: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -2052.348919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.348919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.136552 (E_RNA) where: Base-Base interactions energy: -1462.358 where: short stacking energy: -585.604 Base-Backbone interact. energy: -2.956 local terms energy: -597.823360 where: bonds (distance) C4'-P energy: -117.784 bonds (distance) P-C4' energy: -110.330 flat angles C4'-P-C4' energy: -111.724 flat angles P-C4'-P energy: -89.788 tors. eta vs tors. theta energy: -168.197 Dist. restrs. and SS energy: 10.788 (S_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: 213 Temperature: 1.100000 Total energy: -1924.337195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.337195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.607256 (E_RNA) where: Base-Base interactions energy: -1348.926 where: short stacking energy: -558.591 Base-Backbone interact. energy: -2.739 local terms energy: -592.941897 where: bonds (distance) C4'-P energy: -109.402 bonds (distance) P-C4' energy: -109.708 flat angles C4'-P-C4' energy: -140.601 flat angles P-C4'-P energy: -76.299 tors. eta vs tors. theta energy: -156.931 Dist. restrs. and SS energy: 20.270 (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: 213 Temperature: 1.150000 Total energy: -1919.454624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.454624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.228992 (E_RNA) where: Base-Base interactions energy: -1336.113 where: short stacking energy: -549.449 Base-Backbone interact. energy: 0.081 local terms energy: -595.196338 where: bonds (distance) C4'-P energy: -107.887 bonds (distance) P-C4' energy: -110.348 flat angles C4'-P-C4' energy: -136.365 flat angles P-C4'-P energy: -82.596 tors. eta vs tors. theta energy: -158.001 Dist. restrs. and SS energy: 11.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1833.825057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.825057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.856141 (E_RNA) where: Base-Base interactions energy: -1288.100 where: short stacking energy: -511.548 Base-Backbone interact. energy: -2.300 local terms energy: -559.455587 where: bonds (distance) C4'-P energy: -114.137 bonds (distance) P-C4' energy: -102.462 flat angles C4'-P-C4' energy: -108.841 flat angles P-C4'-P energy: -88.200 tors. eta vs tors. theta energy: -145.816 Dist. restrs. and SS energy: 16.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1660.152156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.152156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.426359 (E_RNA) where: Base-Base interactions energy: -1153.507 where: short stacking energy: -466.880 Base-Backbone interact. energy: 3.210 local terms energy: -535.129867 where: bonds (distance) C4'-P energy: -102.096 bonds (distance) P-C4' energy: -124.857 flat angles C4'-P-C4' energy: -126.700 flat angles P-C4'-P energy: -50.587 tors. eta vs tors. theta energy: -130.890 Dist. restrs. and SS energy: 25.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1572.850137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.850137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.714026 (E_RNA) where: Base-Base interactions energy: -1127.952 where: short stacking energy: -448.821 Base-Backbone interact. energy: 3.683 local terms energy: -467.444849 where: bonds (distance) C4'-P energy: -109.286 bonds (distance) P-C4' energy: -90.796 flat angles C4'-P-C4' energy: -107.868 flat angles P-C4'-P energy: -61.999 tors. eta vs tors. theta energy: -97.496 Dist. restrs. and SS energy: 18.864 (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: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1478.223307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.223307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.796174 (E_RNA) where: Base-Base interactions energy: -1033.522 where: short stacking energy: -407.677 Base-Backbone interact. energy: -1.237 local terms energy: -476.036621 where: bonds (distance) C4'-P energy: -102.837 bonds (distance) P-C4' energy: -104.303 flat angles C4'-P-C4' energy: -106.724 flat angles P-C4'-P energy: -64.117 tors. eta vs tors. theta energy: -98.055 Dist. restrs. and SS energy: 32.573 (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: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -2266.675935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.675935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.396909 (E_RNA) where: Base-Base interactions energy: -1607.943 where: short stacking energy: -672.706 Base-Backbone interact. energy: 2.946 local terms energy: -676.399808 where: bonds (distance) C4'-P energy: -126.234 bonds (distance) P-C4' energy: -117.791 flat angles C4'-P-C4' energy: -150.889 flat angles P-C4'-P energy: -91.986 tors. eta vs tors. theta energy: -189.500 Dist. restrs. and SS energy: 14.721 (S_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: 214 Temperature: 0.950000 Total energy: -2217.025846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.025846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.823313 (E_RNA) where: Base-Base interactions energy: -1577.026 where: short stacking energy: -658.658 Base-Backbone interact. energy: 2.225 local terms energy: -653.022010 where: bonds (distance) C4'-P energy: -110.611 bonds (distance) P-C4' energy: -124.719 flat angles C4'-P-C4' energy: -138.518 flat angles P-C4'-P energy: -91.866 tors. eta vs tors. theta energy: -187.309 Dist. restrs. and SS energy: 10.797 (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: 214 Temperature: 1.000000 Total energy: -2099.819534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.819534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.715878 (E_RNA) where: Base-Base interactions energy: -1509.283 where: short stacking energy: -614.728 Base-Backbone interact. energy: -2.386 local terms energy: -613.046733 where: bonds (distance) C4'-P energy: -106.892 bonds (distance) P-C4' energy: -109.439 flat angles C4'-P-C4' energy: -133.480 flat angles P-C4'-P energy: -94.372 tors. eta vs tors. theta energy: -168.863 Dist. restrs. and SS energy: 24.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -2038.126607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.126607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.952105 (E_RNA) where: Base-Base interactions energy: -1451.371 where: short stacking energy: -610.368 Base-Backbone interact. energy: -0.152 local terms energy: -597.429026 where: bonds (distance) C4'-P energy: -107.691 bonds (distance) P-C4' energy: -106.578 flat angles C4'-P-C4' energy: -133.176 flat angles P-C4'-P energy: -82.546 tors. eta vs tors. theta energy: -167.438 Dist. restrs. and SS energy: 10.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1898.171578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.171578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.626216 (E_RNA) where: Base-Base interactions energy: -1350.564 where: short stacking energy: -564.436 Base-Backbone interact. energy: 0.575 local terms energy: -560.636654 where: bonds (distance) C4'-P energy: -113.644 bonds (distance) P-C4' energy: -110.545 flat angles C4'-P-C4' energy: -116.498 flat angles P-C4'-P energy: -74.215 tors. eta vs tors. theta energy: -145.735 Dist. restrs. and SS energy: 12.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1926.277133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.277133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.792390 (E_RNA) where: Base-Base interactions energy: -1381.329 where: short stacking energy: -583.487 Base-Backbone interact. energy: 4.998 local terms energy: -564.460915 where: bonds (distance) C4'-P energy: -98.898 bonds (distance) P-C4' energy: -99.683 flat angles C4'-P-C4' energy: -120.452 flat angles P-C4'-P energy: -84.475 tors. eta vs tors. theta energy: -160.953 Dist. restrs. and SS energy: 14.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1800.570049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.570049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.585730 (E_RNA) where: Base-Base interactions energy: -1313.005 where: short stacking energy: -522.966 Base-Backbone interact. energy: 2.343 local terms energy: -511.922784 where: bonds (distance) C4'-P energy: -93.014 bonds (distance) P-C4' energy: -91.807 flat angles C4'-P-C4' energy: -104.343 flat angles P-C4'-P energy: -69.685 tors. eta vs tors. theta energy: -153.075 Dist. restrs. and SS energy: 22.016 (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: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1660.655546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.655546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.520448 (E_RNA) where: Base-Base interactions energy: -1166.012 where: short stacking energy: -445.424 Base-Backbone interact. energy: 3.093 local terms energy: -523.601472 where: bonds (distance) C4'-P energy: -97.444 bonds (distance) P-C4' energy: -115.071 flat angles C4'-P-C4' energy: -118.501 flat angles P-C4'-P energy: -69.775 tors. eta vs tors. theta energy: -122.811 Dist. restrs. and SS energy: 25.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1527.877873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.877873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.357686 (E_RNA) where: Base-Base interactions energy: -1091.495 where: short stacking energy: -437.270 Base-Backbone interact. energy: 3.003 local terms energy: -465.865878 where: bonds (distance) C4'-P energy: -107.336 bonds (distance) P-C4' energy: -85.793 flat angles C4'-P-C4' energy: -101.506 flat angles P-C4'-P energy: -62.345 tors. eta vs tors. theta energy: -108.887 Dist. restrs. and SS energy: 26.480 (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: 214 Temperature: 1.350000 Total energy: -1490.260578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.260578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.120991 (E_RNA) where: Base-Base interactions energy: -1050.098 where: short stacking energy: -408.111 Base-Backbone interact. energy: 0.974 local terms energy: -465.997123 where: bonds (distance) C4'-P energy: -96.500 bonds (distance) P-C4' energy: -111.693 flat angles C4'-P-C4' energy: -90.145 flat angles P-C4'-P energy: -62.048 tors. eta vs tors. theta energy: -105.612 Dist. restrs. and SS energy: 24.860 (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: 215 Temperature: 0.900000 Total energy: -2245.578258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.578258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.158784 (E_RNA) where: Base-Base interactions energy: -1579.268 where: short stacking energy: -652.524 Base-Backbone interact. energy: -2.377 local terms energy: -677.513665 where: bonds (distance) C4'-P energy: -130.401 bonds (distance) P-C4' energy: -129.295 flat angles C4'-P-C4' energy: -136.187 flat angles P-C4'-P energy: -88.113 tors. eta vs tors. theta energy: -193.517 Dist. restrs. and SS energy: 13.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -2193.282772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.282772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.398387 (E_RNA) where: Base-Base interactions energy: -1554.692 where: short stacking energy: -626.787 Base-Backbone interact. energy: -1.348 local terms energy: -649.358913 where: bonds (distance) C4'-P energy: -116.297 bonds (distance) P-C4' energy: -130.000 flat angles C4'-P-C4' energy: -143.962 flat angles P-C4'-P energy: -81.653 tors. eta vs tors. theta energy: -177.447 Dist. restrs. and SS energy: 12.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -2110.694168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.694168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.714441 (E_RNA) where: Base-Base interactions energy: -1498.884 where: short stacking energy: -625.103 Base-Backbone interact. energy: 4.435 local terms energy: -641.265191 where: bonds (distance) C4'-P energy: -117.281 bonds (distance) P-C4' energy: -118.464 flat angles C4'-P-C4' energy: -137.443 flat angles P-C4'-P energy: -86.868 tors. eta vs tors. theta energy: -181.209 Dist. restrs. and SS energy: 25.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -2060.606550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.606550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.703716 (E_RNA) where: Base-Base interactions energy: -1470.371 where: short stacking energy: -581.048 Base-Backbone interact. energy: -2.583 local terms energy: -599.749412 where: bonds (distance) C4'-P energy: -105.504 bonds (distance) P-C4' energy: -117.047 flat angles C4'-P-C4' energy: -128.685 flat angles P-C4'-P energy: -78.389 tors. eta vs tors. theta energy: -170.124 Dist. restrs. and SS energy: 12.097 (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: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1910.877736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.877736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.455457 (E_RNA) where: Base-Base interactions energy: -1348.039 where: short stacking energy: -547.718 Base-Backbone interact. energy: -0.390 local terms energy: -581.026866 where: bonds (distance) C4'-P energy: -105.498 bonds (distance) P-C4' energy: -106.251 flat angles C4'-P-C4' energy: -125.995 flat angles P-C4'-P energy: -86.384 tors. eta vs tors. theta energy: -156.899 Dist. restrs. and SS energy: 18.578 (S_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: 215 Temperature: 1.150000 Total energy: -1935.297680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.297680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.232346 (E_RNA) where: Base-Base interactions energy: -1368.911 where: short stacking energy: -552.759 Base-Backbone interact. energy: -1.929 local terms energy: -579.392334 where: bonds (distance) C4'-P energy: -105.083 bonds (distance) P-C4' energy: -107.867 flat angles C4'-P-C4' energy: -124.575 flat angles P-C4'-P energy: -76.687 tors. eta vs tors. theta energy: -165.181 Dist. restrs. and SS energy: 14.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1734.423723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.423723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.414802 (E_RNA) where: Base-Base interactions energy: -1223.540 where: short stacking energy: -503.598 Base-Backbone interact. energy: -6.036 local terms energy: -522.838948 where: bonds (distance) C4'-P energy: -86.200 bonds (distance) P-C4' energy: -109.322 flat angles C4'-P-C4' energy: -110.392 flat angles P-C4'-P energy: -78.844 tors. eta vs tors. theta energy: -138.081 Dist. restrs. and SS energy: 17.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1705.083222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.083222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.471048 (E_RNA) where: Base-Base interactions energy: -1238.068 where: short stacking energy: -494.101 Base-Backbone interact. energy: 2.648 local terms energy: -490.051430 where: bonds (distance) C4'-P energy: -86.090 bonds (distance) P-C4' energy: -97.353 flat angles C4'-P-C4' energy: -102.514 flat angles P-C4'-P energy: -64.332 tors. eta vs tors. theta energy: -139.763 Dist. restrs. and SS energy: 20.388 (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: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1532.023038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.023038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.296650 (E_RNA) where: Base-Base interactions energy: -1086.869 where: short stacking energy: -431.403 Base-Backbone interact. energy: -3.167 local terms energy: -466.261265 where: bonds (distance) C4'-P energy: -92.002 bonds (distance) P-C4' energy: -94.838 flat angles C4'-P-C4' energy: -113.637 flat angles P-C4'-P energy: -71.024 tors. eta vs tors. theta energy: -94.760 Dist. restrs. and SS energy: 24.274 (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: 215 Temperature: 1.350000 Total energy: -1442.542690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.542690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.608466 (E_RNA) where: Base-Base interactions energy: -1023.794 where: short stacking energy: -386.907 Base-Backbone interact. energy: 2.786 local terms energy: -434.600969 where: bonds (distance) C4'-P energy: -95.631 bonds (distance) P-C4' energy: -91.542 flat angles C4'-P-C4' energy: -79.928 flat angles P-C4'-P energy: -58.628 tors. eta vs tors. theta energy: -108.873 Dist. restrs. and SS energy: 13.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -2257.102650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.102650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.605953 (E_RNA) where: Base-Base interactions energy: -1578.329 where: short stacking energy: -636.508 Base-Backbone interact. energy: -3.207 local terms energy: -688.069874 where: bonds (distance) C4'-P energy: -118.617 bonds (distance) P-C4' energy: -130.108 flat angles C4'-P-C4' energy: -151.778 flat angles P-C4'-P energy: -96.780 tors. eta vs tors. theta energy: -190.786 Dist. restrs. and SS energy: 12.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -2204.966981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.966981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.029033 (E_RNA) where: Base-Base interactions energy: -1561.011 where: short stacking energy: -620.557 Base-Backbone interact. energy: -1.564 local terms energy: -655.454057 where: bonds (distance) C4'-P energy: -113.987 bonds (distance) P-C4' energy: -119.190 flat angles C4'-P-C4' energy: -134.908 flat angles P-C4'-P energy: -97.665 tors. eta vs tors. theta energy: -189.703 Dist. restrs. and SS energy: 13.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -2111.924699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.924699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.229847 (E_RNA) where: Base-Base interactions energy: -1485.852 where: short stacking energy: -580.555 Base-Backbone interact. energy: -1.677 local terms energy: -637.700755 where: bonds (distance) C4'-P energy: -122.476 bonds (distance) P-C4' energy: -116.271 flat angles C4'-P-C4' energy: -136.544 flat angles P-C4'-P energy: -95.965 tors. eta vs tors. theta energy: -166.444 Dist. restrs. and SS energy: 13.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -2040.762053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.762053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.037533 (E_RNA) where: Base-Base interactions energy: -1466.824 where: short stacking energy: -589.636 Base-Backbone interact. energy: -1.074 local terms energy: -597.139550 where: bonds (distance) C4'-P energy: -123.933 bonds (distance) P-C4' energy: -112.587 flat angles C4'-P-C4' energy: -117.125 flat angles P-C4'-P energy: -82.198 tors. eta vs tors. theta energy: -161.296 Dist. restrs. and SS energy: 24.275 (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: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1942.590206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.590206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.983702 (E_RNA) where: Base-Base interactions energy: -1376.795 where: short stacking energy: -523.518 Base-Backbone interact. energy: 5.580 local terms energy: -588.768867 where: bonds (distance) C4'-P energy: -110.362 bonds (distance) P-C4' energy: -115.822 flat angles C4'-P-C4' energy: -123.501 flat angles P-C4'-P energy: -93.109 tors. eta vs tors. theta energy: -145.975 Dist. restrs. and SS energy: 17.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1876.360045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.360045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.246686 (E_RNA) where: Base-Base interactions energy: -1322.439 where: short stacking energy: -530.965 Base-Backbone interact. energy: -3.704 local terms energy: -561.103871 where: bonds (distance) C4'-P energy: -110.279 bonds (distance) P-C4' energy: -104.646 flat angles C4'-P-C4' energy: -119.486 flat angles P-C4'-P energy: -67.919 tors. eta vs tors. theta energy: -158.774 Dist. restrs. and SS energy: 10.887 (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: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1663.379129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.379129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.924686 (E_RNA) where: Base-Base interactions energy: -1155.257 where: short stacking energy: -451.513 Base-Backbone interact. energy: -2.313 local terms energy: -524.355178 where: bonds (distance) C4'-P energy: -102.869 bonds (distance) P-C4' energy: -94.341 flat angles C4'-P-C4' energy: -118.506 flat angles P-C4'-P energy: -88.384 tors. eta vs tors. theta energy: -120.255 Dist. restrs. and SS energy: 18.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1671.603847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.603847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.608466 (E_RNA) where: Base-Base interactions energy: -1178.118 where: short stacking energy: -473.693 Base-Backbone interact. energy: -4.353 local terms energy: -522.137710 where: bonds (distance) C4'-P energy: -93.055 bonds (distance) P-C4' energy: -106.104 flat angles C4'-P-C4' energy: -115.694 flat angles P-C4'-P energy: -76.388 tors. eta vs tors. theta energy: -130.895 Dist. restrs. and SS energy: 33.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1616.146260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.146260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.950369 (E_RNA) where: Base-Base interactions energy: -1132.295 where: short stacking energy: -419.312 Base-Backbone interact. energy: 0.751 local terms energy: -497.406782 where: bonds (distance) C4'-P energy: -101.368 bonds (distance) P-C4' energy: -107.447 flat angles C4'-P-C4' energy: -105.541 flat angles P-C4'-P energy: -85.009 tors. eta vs tors. theta energy: -98.041 Dist. restrs. and SS energy: 12.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1458.224085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.224085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.397945 (E_RNA) where: Base-Base interactions energy: -1055.221 where: short stacking energy: -419.034 Base-Backbone interact. energy: -0.439 local terms energy: -442.737883 where: bonds (distance) C4'-P energy: -96.610 bonds (distance) P-C4' energy: -69.054 flat angles C4'-P-C4' energy: -102.741 flat angles P-C4'-P energy: -74.753 tors. eta vs tors. theta energy: -99.580 Dist. restrs. and SS energy: 40.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -2262.061849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.061849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.294679 (E_RNA) where: Base-Base interactions energy: -1579.367 where: short stacking energy: -659.313 Base-Backbone interact. energy: -2.221 local terms energy: -693.705934 where: bonds (distance) C4'-P energy: -120.738 bonds (distance) P-C4' energy: -132.329 flat angles C4'-P-C4' energy: -140.696 flat angles P-C4'-P energy: -103.348 tors. eta vs tors. theta energy: -196.595 Dist. restrs. and SS energy: 13.233 (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: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -2231.153525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.153525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.979230 (E_RNA) where: Base-Base interactions energy: -1575.006 where: short stacking energy: -624.135 Base-Backbone interact. energy: -2.165 local terms energy: -666.808030 where: bonds (distance) C4'-P energy: -122.245 bonds (distance) P-C4' energy: -126.511 flat angles C4'-P-C4' energy: -143.829 flat angles P-C4'-P energy: -97.007 tors. eta vs tors. theta energy: -177.215 Dist. restrs. and SS energy: 12.826 (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: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -2085.587326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.587326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.302169 (E_RNA) where: Base-Base interactions energy: -1471.232 where: short stacking energy: -586.282 Base-Backbone interact. energy: -1.049 local terms energy: -626.020766 where: bonds (distance) C4'-P energy: -132.075 bonds (distance) P-C4' energy: -122.652 flat angles C4'-P-C4' energy: -128.804 flat angles P-C4'-P energy: -88.782 tors. eta vs tors. theta energy: -153.707 Dist. restrs. and SS energy: 12.715 (S_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: -2016.505980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.505980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.292838 (E_RNA) where: Base-Base interactions energy: -1444.540 where: short stacking energy: -566.367 Base-Backbone interact. energy: 0.497 local terms energy: -595.249696 where: bonds (distance) C4'-P energy: -115.606 bonds (distance) P-C4' energy: -113.761 flat angles C4'-P-C4' energy: -124.333 flat angles P-C4'-P energy: -88.618 tors. eta vs tors. theta energy: -152.932 Dist. restrs. and SS energy: 22.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1954.369554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.369554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.148466 (E_RNA) where: Base-Base interactions energy: -1394.165 where: short stacking energy: -561.793 Base-Backbone interact. energy: -1.467 local terms energy: -574.516138 where: bonds (distance) C4'-P energy: -106.295 bonds (distance) P-C4' energy: -99.440 flat angles C4'-P-C4' energy: -136.177 flat angles P-C4'-P energy: -86.630 tors. eta vs tors. theta energy: -145.975 Dist. restrs. and SS energy: 15.779 (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: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1813.935498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.935498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.534366 (E_RNA) where: Base-Base interactions energy: -1296.240 where: short stacking energy: -518.284 Base-Backbone interact. energy: 1.229 local terms energy: -529.523992 where: bonds (distance) C4'-P energy: -84.579 bonds (distance) P-C4' energy: -101.991 flat angles C4'-P-C4' energy: -115.111 flat angles P-C4'-P energy: -80.441 tors. eta vs tors. theta energy: -147.403 Dist. restrs. and SS energy: 10.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1698.031993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.031993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.595926 (E_RNA) where: Base-Base interactions energy: -1177.930 where: short stacking energy: -465.434 Base-Backbone interact. energy: 1.860 local terms energy: -546.526324 where: bonds (distance) C4'-P energy: -115.613 bonds (distance) P-C4' energy: -114.355 flat angles C4'-P-C4' energy: -119.585 flat angles P-C4'-P energy: -74.907 tors. eta vs tors. theta energy: -122.066 Dist. restrs. and SS energy: 24.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1688.322722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.322722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.890520 (E_RNA) where: Base-Base interactions energy: -1175.830 where: short stacking energy: -459.036 Base-Backbone interact. energy: 1.444 local terms energy: -537.505148 where: bonds (distance) C4'-P energy: -106.303 bonds (distance) P-C4' energy: -112.680 flat angles C4'-P-C4' energy: -103.673 flat angles P-C4'-P energy: -85.772 tors. eta vs tors. theta energy: -129.077 Dist. restrs. and SS energy: 23.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1516.451047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.451047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.792016 (E_RNA) where: Base-Base interactions energy: -1081.303 where: short stacking energy: -424.999 Base-Backbone interact. energy: 8.308 local terms energy: -465.797242 where: bonds (distance) C4'-P energy: -86.240 bonds (distance) P-C4' energy: -103.593 flat angles C4'-P-C4' energy: -111.387 flat angles P-C4'-P energy: -62.067 tors. eta vs tors. theta energy: -102.511 Dist. restrs. and SS energy: 22.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1455.096158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.096158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.945174 (E_RNA) where: Base-Base interactions energy: -1044.859 where: short stacking energy: -396.822 Base-Backbone interact. energy: 6.198 local terms energy: -455.283627 where: bonds (distance) C4'-P energy: -87.542 bonds (distance) P-C4' energy: -98.554 flat angles C4'-P-C4' energy: -106.680 flat angles P-C4'-P energy: -69.596 tors. eta vs tors. theta energy: -92.912 Dist. restrs. and SS energy: 38.849 (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: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -2249.782119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.782119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.821836 (E_RNA) where: Base-Base interactions energy: -1587.084 where: short stacking energy: -660.516 Base-Backbone interact. energy: 2.734 local terms energy: -677.471356 where: bonds (distance) C4'-P energy: -134.459 bonds (distance) P-C4' energy: -116.693 flat angles C4'-P-C4' energy: -142.954 flat angles P-C4'-P energy: -99.984 tors. eta vs tors. theta energy: -183.382 Dist. restrs. and SS energy: 12.040 (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: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -2186.769765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.769765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.126886 (E_RNA) where: Base-Base interactions energy: -1523.788 where: short stacking energy: -615.412 Base-Backbone interact. energy: -0.967 local terms energy: -677.371293 where: bonds (distance) C4'-P energy: -129.925 bonds (distance) P-C4' energy: -124.799 flat angles C4'-P-C4' energy: -140.556 flat angles P-C4'-P energy: -92.260 tors. eta vs tors. theta energy: -189.832 Dist. restrs. and SS energy: 15.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -2116.399004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.399004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.218081 (E_RNA) where: Base-Base interactions energy: -1496.685 where: short stacking energy: -596.655 Base-Backbone interact. energy: -1.044 local terms energy: -630.489174 where: bonds (distance) C4'-P energy: -116.425 bonds (distance) P-C4' energy: -126.557 flat angles C4'-P-C4' energy: -130.884 flat angles P-C4'-P energy: -92.911 tors. eta vs tors. theta energy: -163.712 Dist. restrs. and SS energy: 11.819 (S_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: -2034.697862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.697862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.733743 (E_RNA) where: Base-Base interactions energy: -1440.870 where: short stacking energy: -582.416 Base-Backbone interact. energy: -1.616 local terms energy: -614.248138 where: bonds (distance) C4'-P energy: -106.397 bonds (distance) P-C4' energy: -126.889 flat angles C4'-P-C4' energy: -138.861 flat angles P-C4'-P energy: -75.366 tors. eta vs tors. theta energy: -166.736 Dist. restrs. and SS energy: 22.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1926.376476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.376476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.857530 (E_RNA) where: Base-Base interactions energy: -1390.288 where: short stacking energy: -563.821 Base-Backbone interact. energy: -0.269 local terms energy: -552.300078 where: bonds (distance) C4'-P energy: -105.351 bonds (distance) P-C4' energy: -102.014 flat angles C4'-P-C4' energy: -121.803 flat angles P-C4'-P energy: -61.239 tors. eta vs tors. theta energy: -161.894 Dist. restrs. and SS energy: 16.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1888.090485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.090485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.327152 (E_RNA) where: Base-Base interactions energy: -1321.753 where: short stacking energy: -548.781 Base-Backbone interact. energy: -1.342 local terms energy: -576.232586 where: bonds (distance) C4'-P energy: -101.756 bonds (distance) P-C4' energy: -97.675 flat angles C4'-P-C4' energy: -139.434 flat angles P-C4'-P energy: -74.169 tors. eta vs tors. theta energy: -163.199 Dist. restrs. and SS energy: 11.237 (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: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1741.910011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.910011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.288806 (E_RNA) where: Base-Base interactions energy: -1244.912 where: short stacking energy: -495.888 Base-Backbone interact. energy: -1.699 local terms energy: -524.677915 where: bonds (distance) C4'-P energy: -104.422 bonds (distance) P-C4' energy: -101.111 flat angles C4'-P-C4' energy: -118.962 flat angles P-C4'-P energy: -72.288 tors. eta vs tors. theta energy: -127.894 Dist. restrs. and SS energy: 29.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1676.009320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.009320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.501146 (E_RNA) where: Base-Base interactions energy: -1202.173 where: short stacking energy: -475.755 Base-Backbone interact. energy: 3.369 local terms energy: -500.697563 where: bonds (distance) C4'-P energy: -95.023 bonds (distance) P-C4' energy: -93.873 flat angles C4'-P-C4' energy: -118.865 flat angles P-C4'-P energy: -62.289 tors. eta vs tors. theta energy: -130.647 Dist. restrs. and SS energy: 23.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1561.229648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.229648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.294632 (E_RNA) where: Base-Base interactions energy: -1076.391 where: short stacking energy: -396.381 Base-Backbone interact. energy: 2.590 local terms energy: -504.493664 where: bonds (distance) C4'-P energy: -103.785 bonds (distance) P-C4' energy: -111.717 flat angles C4'-P-C4' energy: -124.930 flat angles P-C4'-P energy: -61.147 tors. eta vs tors. theta energy: -102.915 Dist. restrs. and SS energy: 17.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1362.046172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.046172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.274671 (E_RNA) where: Base-Base interactions energy: -987.513 where: short stacking energy: -386.332 Base-Backbone interact. energy: -1.610 local terms energy: -402.151120 where: bonds (distance) C4'-P energy: -61.410 bonds (distance) P-C4' energy: -90.520 flat angles C4'-P-C4' energy: -114.803 flat angles P-C4'-P energy: -53.132 tors. eta vs tors. theta energy: -82.286 Dist. restrs. and SS energy: 29.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -2262.771460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.771460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.725642 (E_RNA) where: Base-Base interactions energy: -1595.273 where: short stacking energy: -643.126 Base-Backbone interact. energy: -2.064 local terms energy: -677.389060 where: bonds (distance) C4'-P energy: -129.373 bonds (distance) P-C4' energy: -116.204 flat angles C4'-P-C4' energy: -151.089 flat angles P-C4'-P energy: -95.145 tors. eta vs tors. theta energy: -185.579 Dist. restrs. and SS energy: 11.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -2195.626572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.626572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.363442 (E_RNA) where: Base-Base interactions energy: -1554.144 where: short stacking energy: -640.286 Base-Backbone interact. energy: -2.526 local terms energy: -652.693103 where: bonds (distance) C4'-P energy: -117.982 bonds (distance) P-C4' energy: -113.191 flat angles C4'-P-C4' energy: -135.909 flat angles P-C4'-P energy: -98.608 tors. eta vs tors. theta energy: -187.003 Dist. restrs. and SS energy: 13.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -2099.076152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.076152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.918953 (E_RNA) where: Base-Base interactions energy: -1502.700 where: short stacking energy: -630.312 Base-Backbone interact. energy: 1.028 local terms energy: -610.247795 where: bonds (distance) C4'-P energy: -108.035 bonds (distance) P-C4' energy: -96.766 flat angles C4'-P-C4' energy: -146.833 flat angles P-C4'-P energy: -79.210 tors. eta vs tors. theta energy: -179.404 Dist. restrs. and SS energy: 12.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1990.646202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.646202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.647901 (E_RNA) where: Base-Base interactions energy: -1404.215 where: short stacking energy: -570.120 Base-Backbone interact. energy: -2.094 local terms energy: -599.338962 where: bonds (distance) C4'-P energy: -103.797 bonds (distance) P-C4' energy: -119.865 flat angles C4'-P-C4' energy: -131.108 flat angles P-C4'-P energy: -94.742 tors. eta vs tors. theta energy: -149.828 Dist. restrs. and SS energy: 15.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1969.656931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.656931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.254143 (E_RNA) where: Base-Base interactions energy: -1406.045 where: short stacking energy: -562.537 Base-Backbone interact. energy: 11.040 local terms energy: -597.249340 where: bonds (distance) C4'-P energy: -100.129 bonds (distance) P-C4' energy: -117.263 flat angles C4'-P-C4' energy: -128.238 flat angles P-C4'-P energy: -81.797 tors. eta vs tors. theta energy: -169.823 Dist. restrs. and SS energy: 22.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1820.052389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.052389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.561587 (E_RNA) where: Base-Base interactions energy: -1300.567 where: short stacking energy: -529.212 Base-Backbone interact. energy: 5.110 local terms energy: -537.104572 where: bonds (distance) C4'-P energy: -105.650 bonds (distance) P-C4' energy: -97.888 flat angles C4'-P-C4' energy: -115.270 flat angles P-C4'-P energy: -80.514 tors. eta vs tors. theta energy: -137.782 Dist. restrs. and SS energy: 12.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1751.527570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.527570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.260268 (E_RNA) where: Base-Base interactions energy: -1213.734 where: short stacking energy: -488.559 Base-Backbone interact. energy: 5.585 local terms energy: -560.110663 where: bonds (distance) C4'-P energy: -109.475 bonds (distance) P-C4' energy: -113.510 flat angles C4'-P-C4' energy: -113.666 flat angles P-C4'-P energy: -92.378 tors. eta vs tors. theta energy: -131.082 Dist. restrs. and SS energy: 16.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1684.874640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.874640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.885457 (E_RNA) where: Base-Base interactions energy: -1167.416 where: short stacking energy: -469.302 Base-Backbone interact. energy: -1.409 local terms energy: -540.061063 where: bonds (distance) C4'-P energy: -108.116 bonds (distance) P-C4' energy: -99.332 flat angles C4'-P-C4' energy: -114.933 flat angles P-C4'-P energy: -72.629 tors. eta vs tors. theta energy: -145.051 Dist. restrs. and SS energy: 24.011 (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: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1514.088175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.088175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.623893 (E_RNA) where: Base-Base interactions energy: -1070.021 where: short stacking energy: -424.984 Base-Backbone interact. energy: -2.079 local terms energy: -462.523538 where: bonds (distance) C4'-P energy: -90.069 bonds (distance) P-C4' energy: -106.061 flat angles C4'-P-C4' energy: -109.223 flat angles P-C4'-P energy: -55.199 tors. eta vs tors. theta energy: -101.972 Dist. restrs. and SS energy: 20.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1375.096701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.096701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.171290 (E_RNA) where: Base-Base interactions energy: -948.623 where: short stacking energy: -394.434 Base-Backbone interact. energy: -0.808 local terms energy: -463.739536 where: bonds (distance) C4'-P energy: -92.947 bonds (distance) P-C4' energy: -96.934 flat angles C4'-P-C4' energy: -116.843 flat angles P-C4'-P energy: -77.743 tors. eta vs tors. theta energy: -79.273 Dist. restrs. and SS energy: 38.075 (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: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -2269.700132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.700132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.541641 (E_RNA) where: Base-Base interactions energy: -1613.705 where: short stacking energy: -656.429 Base-Backbone interact. energy: -1.728 local terms energy: -666.109049 where: bonds (distance) C4'-P energy: -125.330 bonds (distance) P-C4' energy: -119.771 flat angles C4'-P-C4' energy: -135.363 flat angles P-C4'-P energy: -98.044 tors. eta vs tors. theta energy: -187.601 Dist. restrs. and SS energy: 11.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -2201.149240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.149240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.664294 (E_RNA) where: Base-Base interactions energy: -1565.460 where: short stacking energy: -643.386 Base-Backbone interact. energy: -0.535 local terms energy: -647.669700 where: bonds (distance) C4'-P energy: -111.962 bonds (distance) P-C4' energy: -118.321 flat angles C4'-P-C4' energy: -137.091 flat angles P-C4'-P energy: -91.424 tors. eta vs tors. theta energy: -188.872 Dist. restrs. and SS energy: 12.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -2114.625546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.625546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.966468 (E_RNA) where: Base-Base interactions energy: -1484.844 where: short stacking energy: -596.717 Base-Backbone interact. energy: -1.733 local terms energy: -644.390125 where: bonds (distance) C4'-P energy: -127.644 bonds (distance) P-C4' energy: -125.502 flat angles C4'-P-C4' energy: -135.182 flat angles P-C4'-P energy: -79.589 tors. eta vs tors. theta energy: -176.473 Dist. restrs. and SS energy: 16.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1982.825890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.825890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.620836 (E_RNA) where: Base-Base interactions energy: -1396.107 where: short stacking energy: -565.884 Base-Backbone interact. energy: -2.150 local terms energy: -599.363616 where: bonds (distance) C4'-P energy: -103.766 bonds (distance) P-C4' energy: -122.950 flat angles C4'-P-C4' energy: -136.066 flat angles P-C4'-P energy: -75.440 tors. eta vs tors. theta energy: -161.141 Dist. restrs. and SS energy: 14.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1981.687101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.687101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.246687 (E_RNA) where: Base-Base interactions energy: -1399.844 where: short stacking energy: -559.309 Base-Backbone interact. energy: -2.740 local terms energy: -599.662562 where: bonds (distance) C4'-P energy: -103.735 bonds (distance) P-C4' energy: -132.168 flat angles C4'-P-C4' energy: -132.356 flat angles P-C4'-P energy: -67.955 tors. eta vs tors. theta energy: -163.450 Dist. restrs. and SS energy: 20.560 (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: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1917.425080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.425080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.527696 (E_RNA) where: Base-Base interactions energy: -1337.127 where: short stacking energy: -543.723 Base-Backbone interact. energy: -0.673 local terms energy: -595.728074 where: bonds (distance) C4'-P energy: -114.776 bonds (distance) P-C4' energy: -108.552 flat angles C4'-P-C4' energy: -133.809 flat angles P-C4'-P energy: -81.838 tors. eta vs tors. theta energy: -156.752 Dist. restrs. and SS energy: 16.103 (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: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1776.337435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.337435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.446118 (E_RNA) where: Base-Base interactions energy: -1278.879 where: short stacking energy: -501.084 Base-Backbone interact. energy: -1.038 local terms energy: -514.529586 where: bonds (distance) C4'-P energy: -70.251 bonds (distance) P-C4' energy: -96.357 flat angles C4'-P-C4' energy: -123.434 flat angles P-C4'-P energy: -89.817 tors. eta vs tors. theta energy: -134.671 Dist. restrs. and SS energy: 18.109 (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: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1664.941307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.941307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.522887 (E_RNA) where: Base-Base interactions energy: -1186.434 where: short stacking energy: -463.414 Base-Backbone interact. energy: 0.808 local terms energy: -511.896700 where: bonds (distance) C4'-P energy: -89.226 bonds (distance) P-C4' energy: -100.100 flat angles C4'-P-C4' energy: -120.137 flat angles P-C4'-P energy: -80.443 tors. eta vs tors. theta energy: -121.991 Dist. restrs. and SS energy: 32.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1535.238618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.238618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.028932 (E_RNA) where: Base-Base interactions energy: -1087.615 where: short stacking energy: -434.900 Base-Backbone interact. energy: 4.904 local terms energy: -481.318062 where: bonds (distance) C4'-P energy: -95.919 bonds (distance) P-C4' energy: -104.330 flat angles C4'-P-C4' energy: -103.797 flat angles P-C4'-P energy: -73.868 tors. eta vs tors. theta energy: -103.404 Dist. restrs. and SS energy: 28.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1417.502423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.502423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.267147 (E_RNA) where: Base-Base interactions energy: -1033.382 where: short stacking energy: -414.427 Base-Backbone interact. energy: 2.386 local terms energy: -423.271119 where: bonds (distance) C4'-P energy: -87.541 bonds (distance) P-C4' energy: -86.350 flat angles C4'-P-C4' energy: -105.437 flat angles P-C4'-P energy: -45.911 tors. eta vs tors. theta energy: -98.032 Dist. restrs. and SS energy: 36.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -2262.448392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.448392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.887850 (E_RNA) where: Base-Base interactions energy: -1580.109 where: short stacking energy: -648.461 Base-Backbone interact. energy: -3.837 local terms energy: -689.941457 where: bonds (distance) C4'-P energy: -131.506 bonds (distance) P-C4' energy: -130.844 flat angles C4'-P-C4' energy: -140.598 flat angles P-C4'-P energy: -100.836 tors. eta vs tors. theta energy: -186.157 Dist. restrs. and SS energy: 11.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -2192.636917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.636917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.543360 (E_RNA) where: Base-Base interactions energy: -1542.416 where: short stacking energy: -607.575 Base-Backbone interact. energy: -4.043 local terms energy: -657.084158 where: bonds (distance) C4'-P energy: -112.506 bonds (distance) P-C4' energy: -117.510 flat angles C4'-P-C4' energy: -139.195 flat angles P-C4'-P energy: -95.949 tors. eta vs tors. theta energy: -191.924 Dist. restrs. and SS energy: 10.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -2093.783830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.783830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.488324 (E_RNA) where: Base-Base interactions energy: -1473.650 where: short stacking energy: -593.710 Base-Backbone interact. energy: -7.278 local terms energy: -628.560535 where: bonds (distance) C4'-P energy: -111.534 bonds (distance) P-C4' energy: -105.090 flat angles C4'-P-C4' energy: -151.194 flat angles P-C4'-P energy: -87.189 tors. eta vs tors. theta energy: -173.554 Dist. restrs. and SS energy: 15.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1998.020989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.020989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.326809 (E_RNA) where: Base-Base interactions energy: -1408.929 where: short stacking energy: -569.838 Base-Backbone interact. energy: 0.529 local terms energy: -604.927133 where: bonds (distance) C4'-P energy: -115.613 bonds (distance) P-C4' energy: -120.056 flat angles C4'-P-C4' energy: -138.141 flat angles P-C4'-P energy: -69.276 tors. eta vs tors. theta energy: -161.841 Dist. restrs. and SS energy: 15.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1922.885107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.885107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.073863 (E_RNA) where: Base-Base interactions energy: -1383.935 where: short stacking energy: -547.198 Base-Backbone interact. energy: -2.255 local terms energy: -557.883642 where: bonds (distance) C4'-P energy: -101.063 bonds (distance) P-C4' energy: -115.322 flat angles C4'-P-C4' energy: -127.157 flat angles P-C4'-P energy: -63.161 tors. eta vs tors. theta energy: -151.181 Dist. restrs. and SS energy: 21.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1877.672508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.672508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.260889 (E_RNA) where: Base-Base interactions energy: -1325.603 where: short stacking energy: -511.835 Base-Backbone interact. energy: -2.040 local terms energy: -566.618030 where: bonds (distance) C4'-P energy: -119.924 bonds (distance) P-C4' energy: -105.186 flat angles C4'-P-C4' energy: -130.720 flat angles P-C4'-P energy: -61.375 tors. eta vs tors. theta energy: -149.413 Dist. restrs. and SS energy: 16.588 (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: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1711.839691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.839691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.210867 (E_RNA) where: Base-Base interactions energy: -1204.709 where: short stacking energy: -462.303 Base-Backbone interact. energy: -1.235 local terms energy: -534.266814 where: bonds (distance) C4'-P energy: -91.463 bonds (distance) P-C4' energy: -119.170 flat angles C4'-P-C4' energy: -115.902 flat angles P-C4'-P energy: -85.658 tors. eta vs tors. theta energy: -122.074 Dist. restrs. and SS energy: 28.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1682.133078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.133078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.986613 (E_RNA) where: Base-Base interactions energy: -1199.942 where: short stacking energy: -499.751 Base-Backbone interact. energy: -4.382 local terms energy: -514.661904 where: bonds (distance) C4'-P energy: -111.843 bonds (distance) P-C4' energy: -86.602 flat angles C4'-P-C4' energy: -113.856 flat angles P-C4'-P energy: -65.049 tors. eta vs tors. theta energy: -137.312 Dist. restrs. and SS energy: 36.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1487.073122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.073122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.216763 (E_RNA) where: Base-Base interactions energy: -1022.177 where: short stacking energy: -394.035 Base-Backbone interact. energy: 0.336 local terms energy: -485.376557 where: bonds (distance) C4'-P energy: -100.951 bonds (distance) P-C4' energy: -118.808 flat angles C4'-P-C4' energy: -108.568 flat angles P-C4'-P energy: -63.045 tors. eta vs tors. theta energy: -94.004 Dist. restrs. and SS energy: 20.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1478.947288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.947288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.620822 (E_RNA) where: Base-Base interactions energy: -1054.995 where: short stacking energy: -414.909 Base-Backbone interact. energy: 3.239 local terms energy: -456.864416 where: bonds (distance) C4'-P energy: -92.840 bonds (distance) P-C4' energy: -82.341 flat angles C4'-P-C4' energy: -115.090 flat angles P-C4'-P energy: -67.561 tors. eta vs tors. theta energy: -99.032 Dist. restrs. and SS energy: 29.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -2245.051882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.051882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.180744 (E_RNA) where: Base-Base interactions energy: -1582.518 where: short stacking energy: -648.416 Base-Backbone interact. energy: 1.845 local terms energy: -676.507691 where: bonds (distance) C4'-P energy: -118.248 bonds (distance) P-C4' energy: -129.845 flat angles C4'-P-C4' energy: -145.186 flat angles P-C4'-P energy: -98.999 tors. eta vs tors. theta energy: -184.230 Dist. restrs. and SS energy: 12.129 (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: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -2191.742014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.742014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.303720 (E_RNA) where: Base-Base interactions energy: -1559.862 where: short stacking energy: -644.820 Base-Backbone interact. energy: -1.319 local terms energy: -644.122713 where: bonds (distance) C4'-P energy: -108.970 bonds (distance) P-C4' energy: -117.935 flat angles C4'-P-C4' energy: -139.307 flat angles P-C4'-P energy: -87.411 tors. eta vs tors. theta energy: -190.500 Dist. restrs. and SS energy: 13.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -2121.080649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.080649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.283945 (E_RNA) where: Base-Base interactions energy: -1504.590 where: short stacking energy: -613.099 Base-Backbone interact. energy: 4.479 local terms energy: -634.172322 where: bonds (distance) C4'-P energy: -120.692 bonds (distance) P-C4' energy: -121.478 flat angles C4'-P-C4' energy: -138.266 flat angles P-C4'-P energy: -77.119 tors. eta vs tors. theta energy: -176.617 Dist. restrs. and SS energy: 13.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -2009.855565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.855565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.479016 (E_RNA) where: Base-Base interactions energy: -1413.884 where: short stacking energy: -593.514 Base-Backbone interact. energy: -1.500 local terms energy: -611.094393 where: bonds (distance) C4'-P energy: -104.907 bonds (distance) P-C4' energy: -117.868 flat angles C4'-P-C4' energy: -129.436 flat angles P-C4'-P energy: -83.185 tors. eta vs tors. theta energy: -175.699 Dist. restrs. and SS energy: 16.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1941.997486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.997486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.538134 (E_RNA) where: Base-Base interactions energy: -1373.640 where: short stacking energy: -566.737 Base-Backbone interact. energy: -3.166 local terms energy: -581.731822 where: bonds (distance) C4'-P energy: -100.282 bonds (distance) P-C4' energy: -108.721 flat angles C4'-P-C4' energy: -140.035 flat angles P-C4'-P energy: -79.123 tors. eta vs tors. theta energy: -153.572 Dist. restrs. and SS energy: 16.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1885.638292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.638292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.386869 (E_RNA) where: Base-Base interactions energy: -1337.436 where: short stacking energy: -533.836 Base-Backbone interact. energy: 4.224 local terms energy: -571.175057 where: bonds (distance) C4'-P energy: -99.965 bonds (distance) P-C4' energy: -110.861 flat angles C4'-P-C4' energy: -135.489 flat angles P-C4'-P energy: -79.078 tors. eta vs tors. theta energy: -145.782 Dist. restrs. and SS energy: 18.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1709.835383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.835383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.233011 (E_RNA) where: Base-Base interactions energy: -1213.473 where: short stacking energy: -487.608 Base-Backbone interact. energy: -2.112 local terms energy: -534.647713 where: bonds (distance) C4'-P energy: -106.427 bonds (distance) P-C4' energy: -122.721 flat angles C4'-P-C4' energy: -108.092 flat angles P-C4'-P energy: -69.889 tors. eta vs tors. theta energy: -127.518 Dist. restrs. and SS energy: 40.398 (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: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1696.896274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.896274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.594357 (E_RNA) where: Base-Base interactions energy: -1235.480 where: short stacking energy: -472.423 Base-Backbone interact. energy: 3.383 local terms energy: -485.496900 where: bonds (distance) C4'-P energy: -103.109 bonds (distance) P-C4' energy: -106.013 flat angles C4'-P-C4' energy: -94.595 flat angles P-C4'-P energy: -67.720 tors. eta vs tors. theta energy: -114.059 Dist. restrs. and SS energy: 20.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1498.553521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.553521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.034595 (E_RNA) where: Base-Base interactions energy: -1066.997 where: short stacking energy: -426.075 Base-Backbone interact. energy: 3.950 local terms energy: -465.987393 where: bonds (distance) C4'-P energy: -86.043 bonds (distance) P-C4' energy: -117.763 flat angles C4'-P-C4' energy: -108.003 flat angles P-C4'-P energy: -46.416 tors. eta vs tors. theta energy: -107.762 Dist. restrs. and SS energy: 30.481 (S_DIST_RNA) chem. 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: -1464.180710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.180710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.107070 (E_RNA) where: Base-Base interactions energy: -1036.671 where: short stacking energy: -396.299 Base-Backbone interact. energy: -5.101 local terms energy: -437.335558 where: bonds (distance) C4'-P energy: -89.538 bonds (distance) P-C4' energy: -88.760 flat angles C4'-P-C4' energy: -108.712 flat angles P-C4'-P energy: -51.374 tors. eta vs tors. theta energy: -98.951 Dist. restrs. and SS energy: 14.926 (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: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -2267.736548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.736548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.302333 (E_RNA) where: Base-Base interactions energy: -1593.019 where: short stacking energy: -649.124 Base-Backbone interact. energy: 7.937 local terms energy: -695.220252 where: bonds (distance) C4'-P energy: -132.603 bonds (distance) P-C4' energy: -127.361 flat angles C4'-P-C4' energy: -151.075 flat angles P-C4'-P energy: -95.423 tors. eta vs tors. theta energy: -188.759 Dist. restrs. and SS energy: 12.566 (S_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: 223 Temperature: 0.950000 Total energy: -2204.324805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.324805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.254288 (E_RNA) where: Base-Base interactions energy: -1560.433 where: short stacking energy: -647.538 Base-Backbone interact. energy: 0.739 local terms energy: -660.560499 where: bonds (distance) C4'-P energy: -120.089 bonds (distance) P-C4' energy: -116.515 flat angles C4'-P-C4' energy: -144.139 flat angles P-C4'-P energy: -88.432 tors. eta vs tors. theta energy: -191.385 Dist. restrs. and SS energy: 15.929 (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: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -2135.968651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.968651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.745074 (E_RNA) where: Base-Base interactions energy: -1506.202 where: short stacking energy: -590.661 Base-Backbone interact. energy: 2.564 local terms energy: -648.107429 where: bonds (distance) C4'-P energy: -115.062 bonds (distance) P-C4' energy: -128.317 flat angles C4'-P-C4' energy: -144.965 flat angles P-C4'-P energy: -90.733 tors. eta vs tors. theta energy: -169.031 Dist. restrs. and SS energy: 15.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1987.602830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.602830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.835518 (E_RNA) where: Base-Base interactions energy: -1386.171 where: short stacking energy: -566.890 Base-Backbone interact. energy: -0.850 local terms energy: -615.814575 where: bonds (distance) C4'-P energy: -112.895 bonds (distance) P-C4' energy: -115.463 flat angles C4'-P-C4' energy: -138.167 flat angles P-C4'-P energy: -87.745 tors. eta vs tors. theta energy: -161.545 Dist. restrs. and SS energy: 15.233 (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: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1932.114791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.114791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.786785 (E_RNA) where: Base-Base interactions energy: -1348.004 where: short stacking energy: -568.048 Base-Backbone interact. energy: 4.364 local terms energy: -608.146937 where: bonds (distance) C4'-P energy: -119.325 bonds (distance) P-C4' energy: -104.736 flat angles C4'-P-C4' energy: -133.336 flat angles P-C4'-P energy: -81.167 tors. eta vs tors. theta energy: -169.584 Dist. restrs. and SS energy: 19.672 (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: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1863.566132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.566132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.942017 (E_RNA) where: Base-Base interactions energy: -1317.477 where: short stacking energy: -542.215 Base-Backbone interact. energy: -0.300 local terms energy: -563.165484 where: bonds (distance) C4'-P energy: -102.756 bonds (distance) P-C4' energy: -112.380 flat angles C4'-P-C4' energy: -111.156 flat angles P-C4'-P energy: -84.019 tors. eta vs tors. theta energy: -152.854 Dist. restrs. and SS energy: 17.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1694.621969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.621969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.748936 (E_RNA) where: Base-Base interactions energy: -1221.472 where: short stacking energy: -490.729 Base-Backbone interact. energy: -0.401 local terms energy: -508.876032 where: bonds (distance) C4'-P energy: -106.941 bonds (distance) P-C4' energy: -92.730 flat angles C4'-P-C4' energy: -101.031 flat angles P-C4'-P energy: -79.134 tors. eta vs tors. theta energy: -129.039 Dist. restrs. and SS energy: 36.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1647.443401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.443401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.619940 (E_RNA) where: Base-Base interactions energy: -1164.752 where: short stacking energy: -449.137 Base-Backbone interact. energy: -1.700 local terms energy: -504.167626 where: bonds (distance) C4'-P energy: -104.314 bonds (distance) P-C4' energy: -98.180 flat angles C4'-P-C4' energy: -112.614 flat angles P-C4'-P energy: -67.049 tors. eta vs tors. theta energy: -122.011 Dist. restrs. and SS energy: 23.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1469.975355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.975355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.045901 (E_RNA) where: Base-Base interactions energy: -1038.893 where: short stacking energy: -404.573 Base-Backbone interact. energy: -1.829 local terms energy: -462.323866 where: bonds (distance) C4'-P energy: -92.943 bonds (distance) P-C4' energy: -100.072 flat angles C4'-P-C4' energy: -106.044 flat angles P-C4'-P energy: -61.680 tors. eta vs tors. theta energy: -101.584 Dist. restrs. and SS energy: 33.071 (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: 223 Temperature: 1.350000 Total energy: -1408.387604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.387604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.084794 (E_RNA) where: Base-Base interactions energy: -996.712 where: short stacking energy: -380.199 Base-Backbone interact. energy: -0.505 local terms energy: -433.867678 where: bonds (distance) C4'-P energy: -85.751 bonds (distance) P-C4' energy: -88.940 flat angles C4'-P-C4' energy: -99.593 flat angles P-C4'-P energy: -70.743 tors. eta vs tors. theta energy: -88.841 Dist. restrs. and SS energy: 22.697 (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: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -2247.234689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.234689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.049905 (E_RNA) where: Base-Base interactions energy: -1585.527 where: short stacking energy: -640.808 Base-Backbone interact. energy: 0.456 local terms energy: -672.978354 where: bonds (distance) C4'-P energy: -118.640 bonds (distance) P-C4' energy: -121.190 flat angles C4'-P-C4' energy: -153.326 flat angles P-C4'-P energy: -109.528 tors. eta vs tors. theta energy: -170.294 Dist. restrs. and SS energy: 10.815 (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: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -2225.283906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.283906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.850797 (E_RNA) where: Base-Base interactions energy: -1576.906 where: short stacking energy: -649.114 Base-Backbone interact. energy: -0.212 local terms energy: -662.732360 where: bonds (distance) C4'-P energy: -117.599 bonds (distance) P-C4' energy: -126.339 flat angles C4'-P-C4' energy: -144.021 flat angles P-C4'-P energy: -88.612 tors. eta vs tors. theta energy: -186.160 Dist. restrs. and SS energy: 14.567 (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: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -2099.052858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.052858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.716027 (E_RNA) where: Base-Base interactions energy: -1482.270 where: short stacking energy: -596.137 Base-Backbone interact. energy: -6.256 local terms energy: -624.189905 where: bonds (distance) C4'-P energy: -115.633 bonds (distance) P-C4' energy: -127.021 flat angles C4'-P-C4' energy: -131.557 flat angles P-C4'-P energy: -86.160 tors. eta vs tors. theta energy: -163.819 Dist. restrs. and SS energy: 13.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -2026.751848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.751848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.956517 (E_RNA) where: Base-Base interactions energy: -1424.547 where: short stacking energy: -585.676 Base-Backbone interact. energy: 0.550 local terms energy: -617.959266 where: bonds (distance) C4'-P energy: -112.956 bonds (distance) P-C4' energy: -108.637 flat angles C4'-P-C4' energy: -136.514 flat angles P-C4'-P energy: -89.319 tors. eta vs tors. theta energy: -170.533 Dist. restrs. and SS energy: 15.205 (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: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1920.764731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.764731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.711663 (E_RNA) where: Base-Base interactions energy: -1377.641 where: short stacking energy: -585.274 Base-Backbone interact. energy: 0.286 local terms energy: -565.357210 where: bonds (distance) C4'-P energy: -96.307 bonds (distance) P-C4' energy: -104.347 flat angles C4'-P-C4' energy: -128.967 flat angles P-C4'-P energy: -73.244 tors. eta vs tors. theta energy: -162.493 Dist. restrs. and SS energy: 21.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1897.716791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.716791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.591396 (E_RNA) where: Base-Base interactions energy: -1336.393 where: short stacking energy: -536.151 Base-Backbone interact. energy: 3.849 local terms energy: -581.047175 where: bonds (distance) C4'-P energy: -113.327 bonds (distance) P-C4' energy: -111.647 flat angles C4'-P-C4' energy: -122.376 flat angles P-C4'-P energy: -75.689 tors. eta vs tors. theta energy: -158.008 Dist. restrs. and SS energy: 15.875 (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: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1725.139123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.139123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.894782 (E_RNA) where: Base-Base interactions energy: -1257.745 where: short stacking energy: -503.729 Base-Backbone interact. energy: 14.398 local terms energy: -509.547603 where: bonds (distance) C4'-P energy: -95.259 bonds (distance) P-C4' energy: -97.621 flat angles C4'-P-C4' energy: -112.596 flat angles P-C4'-P energy: -62.971 tors. eta vs tors. theta energy: -141.101 Dist. restrs. and SS energy: 27.756 (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: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1690.609721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.609721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.655604 (E_RNA) where: Base-Base interactions energy: -1193.238 where: short stacking energy: -493.063 Base-Backbone interact. energy: -0.980 local terms energy: -529.437077 where: bonds (distance) C4'-P energy: -95.919 bonds (distance) P-C4' energy: -116.900 flat angles C4'-P-C4' energy: -116.908 flat angles P-C4'-P energy: -81.318 tors. eta vs tors. theta energy: -118.392 Dist. restrs. and SS energy: 33.046 (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: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1532.352612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.352612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.274052 (E_RNA) where: Base-Base interactions energy: -1059.809 where: short stacking energy: -428.126 Base-Backbone interact. energy: 3.566 local terms energy: -496.030610 where: bonds (distance) C4'-P energy: -102.011 bonds (distance) P-C4' energy: -114.275 flat angles C4'-P-C4' energy: -107.965 flat angles P-C4'-P energy: -74.264 tors. eta vs tors. theta energy: -97.516 Dist. restrs. and SS energy: 19.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1475.530826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.530826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.056353 (E_RNA) where: Base-Base interactions energy: -1047.302 where: short stacking energy: -418.256 Base-Backbone interact. energy: -1.006 local terms energy: -444.748545 where: bonds (distance) C4'-P energy: -85.392 bonds (distance) P-C4' energy: -86.651 flat angles C4'-P-C4' energy: -123.312 flat angles P-C4'-P energy: -45.037 tors. eta vs tors. theta energy: -104.356 Dist. restrs. and SS energy: 17.526 (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: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -2256.505282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.505282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.752390 (E_RNA) where: Base-Base interactions energy: -1595.508 where: short stacking energy: -634.364 Base-Backbone interact. energy: -1.256 local terms energy: -669.988932 where: bonds (distance) C4'-P energy: -120.131 bonds (distance) P-C4' energy: -130.771 flat angles C4'-P-C4' energy: -142.041 flat angles P-C4'-P energy: -98.649 tors. eta vs tors. theta energy: -178.396 Dist. restrs. and SS energy: 10.247 (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: 225 Temperature: 0.950000 Total energy: -2208.684973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.684973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.412178 (E_RNA) where: Base-Base interactions energy: -1561.845 where: short stacking energy: -634.577 Base-Backbone interact. energy: -3.629 local terms energy: -658.938635 where: bonds (distance) C4'-P energy: -107.489 bonds (distance) P-C4' energy: -122.144 flat angles C4'-P-C4' energy: -143.227 flat angles P-C4'-P energy: -97.538 tors. eta vs tors. theta energy: -188.540 Dist. restrs. and SS energy: 15.727 (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: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -2139.732911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.732911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.632383 (E_RNA) where: Base-Base interactions energy: -1501.436 where: short stacking energy: -623.357 Base-Backbone interact. energy: -3.107 local terms energy: -652.089442 where: bonds (distance) C4'-P energy: -117.631 bonds (distance) P-C4' energy: -126.181 flat angles C4'-P-C4' energy: -139.527 flat angles P-C4'-P energy: -82.370 tors. eta vs tors. theta energy: -186.381 Dist. restrs. and SS energy: 16.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -2019.674923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.674923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.064357 (E_RNA) where: Base-Base interactions energy: -1412.689 where: short stacking energy: -582.258 Base-Backbone interact. energy: -0.436 local terms energy: -620.939699 where: bonds (distance) C4'-P energy: -106.807 bonds (distance) P-C4' energy: -119.686 flat angles C4'-P-C4' energy: -129.157 flat angles P-C4'-P energy: -80.870 tors. eta vs tors. theta energy: -184.420 Dist. restrs. and SS energy: 14.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1888.320858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.320858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.860560 (E_RNA) where: Base-Base interactions energy: -1316.085 where: short stacking energy: -543.857 Base-Backbone interact. energy: -1.563 local terms energy: -589.212530 where: bonds (distance) C4'-P energy: -117.319 bonds (distance) P-C4' energy: -119.410 flat angles C4'-P-C4' energy: -124.261 flat angles P-C4'-P energy: -83.300 tors. eta vs tors. theta energy: -144.923 Dist. restrs. and SS energy: 18.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1884.666508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.666508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.631838 (E_RNA) where: Base-Base interactions energy: -1334.504 where: short stacking energy: -536.023 Base-Backbone interact. energy: 4.655 local terms energy: -577.782976 where: bonds (distance) C4'-P energy: -119.718 bonds (distance) P-C4' energy: -102.445 flat angles C4'-P-C4' energy: -134.261 flat angles P-C4'-P energy: -68.182 tors. eta vs tors. theta energy: -153.178 Dist. restrs. and SS energy: 22.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1740.395489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.395489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.852526 (E_RNA) where: Base-Base interactions energy: -1226.568 where: short stacking energy: -511.423 Base-Backbone interact. energy: -4.018 local terms energy: -536.266258 where: bonds (distance) C4'-P energy: -102.298 bonds (distance) P-C4' energy: -115.900 flat angles C4'-P-C4' energy: -106.459 flat angles P-C4'-P energy: -71.297 tors. eta vs tors. theta energy: -140.312 Dist. restrs. and SS energy: 26.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1699.119415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.119415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.728597 (E_RNA) where: Base-Base interactions energy: -1172.708 where: short stacking energy: -484.881 Base-Backbone interact. energy: -0.847 local terms energy: -551.174485 where: bonds (distance) C4'-P energy: -98.873 bonds (distance) P-C4' energy: -102.975 flat angles C4'-P-C4' energy: -139.937 flat angles P-C4'-P energy: -87.517 tors. eta vs tors. theta energy: -121.872 Dist. restrs. and SS energy: 25.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1476.800538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.800538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.938167 (E_RNA) where: Base-Base interactions energy: -1021.336 where: short stacking energy: -383.466 Base-Backbone interact. energy: -3.030 local terms energy: -478.572422 where: bonds (distance) C4'-P energy: -95.037 bonds (distance) P-C4' energy: -106.835 flat angles C4'-P-C4' energy: -111.443 flat angles P-C4'-P energy: -62.851 tors. eta vs tors. theta energy: -102.407 Dist. restrs. and SS energy: 26.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1463.509764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.509764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.976166 (E_RNA) where: Base-Base interactions energy: -1013.142 where: short stacking energy: -416.504 Base-Backbone interact. energy: -5.510 local terms energy: -478.324149 where: bonds (distance) C4'-P energy: -103.651 bonds (distance) P-C4' energy: -96.818 flat angles C4'-P-C4' energy: -108.982 flat angles P-C4'-P energy: -57.396 tors. eta vs tors. theta energy: -111.478 Dist. restrs. and SS energy: 33.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -2255.855618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.855618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.236574 (E_RNA) where: Base-Base interactions energy: -1588.110 where: short stacking energy: -648.864 Base-Backbone interact. energy: 3.077 local terms energy: -682.203397 where: bonds (distance) C4'-P energy: -121.905 bonds (distance) P-C4' energy: -126.576 flat angles C4'-P-C4' energy: -145.531 flat angles P-C4'-P energy: -98.694 tors. eta vs tors. theta energy: -189.497 Dist. restrs. and SS energy: 11.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -2195.560018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.560018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.928799 (E_RNA) where: Base-Base interactions energy: -1551.487 where: short stacking energy: -622.026 Base-Backbone interact. energy: -1.369 local terms energy: -658.072317 where: bonds (distance) C4'-P energy: -132.616 bonds (distance) P-C4' energy: -127.484 flat angles C4'-P-C4' energy: -121.659 flat angles P-C4'-P energy: -87.539 tors. eta vs tors. theta energy: -188.773 Dist. restrs. and SS energy: 15.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -2141.455780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.455780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.707752 (E_RNA) where: Base-Base interactions energy: -1516.445 where: short stacking energy: -604.033 Base-Backbone interact. energy: -1.070 local terms energy: -636.192583 where: bonds (distance) C4'-P energy: -103.671 bonds (distance) P-C4' energy: -125.012 flat angles C4'-P-C4' energy: -135.628 flat angles P-C4'-P energy: -91.513 tors. eta vs tors. theta energy: -180.368 Dist. restrs. and SS energy: 12.252 (S_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: 226 Temperature: 1.050000 Total energy: -2013.974684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.974684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.980425 (E_RNA) where: Base-Base interactions energy: -1406.025 where: short stacking energy: -562.421 Base-Backbone interact. energy: 1.010 local terms energy: -623.965605 where: bonds (distance) C4'-P energy: -120.960 bonds (distance) P-C4' energy: -130.194 flat angles C4'-P-C4' energy: -133.878 flat angles P-C4'-P energy: -74.438 tors. eta vs tors. theta energy: -164.497 Dist. restrs. and SS energy: 15.006 (S_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: 226 Temperature: 1.100000 Total energy: -1907.807296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.807296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.749385 (E_RNA) where: Base-Base interactions energy: -1352.268 where: short stacking energy: -557.781 Base-Backbone interact. energy: -1.631 local terms energy: -568.849884 where: bonds (distance) C4'-P energy: -112.226 bonds (distance) P-C4' energy: -95.571 flat angles C4'-P-C4' energy: -123.632 flat angles P-C4'-P energy: -78.481 tors. eta vs tors. theta energy: -158.940 Dist. restrs. and SS energy: 14.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1889.819274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.819274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.325018 (E_RNA) where: Base-Base interactions energy: -1344.659 where: short stacking energy: -517.156 Base-Backbone interact. energy: 0.404 local terms energy: -563.070311 where: bonds (distance) C4'-P energy: -104.303 bonds (distance) P-C4' energy: -118.703 flat angles C4'-P-C4' energy: -133.250 flat angles P-C4'-P energy: -73.039 tors. eta vs tors. theta energy: -133.776 Dist. restrs. and SS energy: 17.506 (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: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1730.951126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.951126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.153850 (E_RNA) where: Base-Base interactions energy: -1216.526 where: short stacking energy: -488.763 Base-Backbone interact. energy: -1.974 local terms energy: -528.654003 where: bonds (distance) C4'-P energy: -108.262 bonds (distance) P-C4' energy: -105.384 flat angles C4'-P-C4' energy: -116.410 flat angles P-C4'-P energy: -70.191 tors. eta vs tors. theta energy: -128.406 Dist. restrs. and SS energy: 16.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1653.719803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.719803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.718386 (E_RNA) where: Base-Base interactions energy: -1176.063 where: short stacking energy: -448.457 Base-Backbone interact. energy: -1.456 local terms energy: -498.198960 where: bonds (distance) C4'-P energy: -90.312 bonds (distance) P-C4' energy: -110.456 flat angles C4'-P-C4' energy: -121.999 flat angles P-C4'-P energy: -64.520 tors. eta vs tors. theta energy: -110.911 Dist. restrs. and SS energy: 21.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1481.927459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.927459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.216487 (E_RNA) where: Base-Base interactions energy: -1067.941 where: short stacking energy: -400.732 Base-Backbone interact. energy: -2.621 local terms energy: -434.654713 where: bonds (distance) C4'-P energy: -92.698 bonds (distance) P-C4' energy: -97.109 flat angles C4'-P-C4' energy: -87.630 flat angles P-C4'-P energy: -64.751 tors. eta vs tors. theta energy: -92.466 Dist. restrs. and SS energy: 23.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1494.224382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.224382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.803058 (E_RNA) where: Base-Base interactions energy: -1050.997 where: short stacking energy: -418.115 Base-Backbone interact. energy: -0.736 local terms energy: -462.069662 where: bonds (distance) C4'-P energy: -104.709 bonds (distance) P-C4' energy: -90.322 flat angles C4'-P-C4' energy: -107.377 flat angles P-C4'-P energy: -47.704 tors. eta vs tors. theta energy: -111.958 Dist. restrs. and SS energy: 19.579 (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: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -2251.334659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.334659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.302363 (E_RNA) where: Base-Base interactions energy: -1600.111 where: short stacking energy: -615.988 Base-Backbone interact. energy: 3.487 local terms energy: -664.678778 where: bonds (distance) C4'-P energy: -116.268 bonds (distance) P-C4' energy: -129.164 flat angles C4'-P-C4' energy: -137.844 flat angles P-C4'-P energy: -105.310 tors. eta vs tors. theta energy: -176.093 Dist. restrs. and SS energy: 9.968 (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: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -2172.682386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.682386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.903280 (E_RNA) where: Base-Base interactions energy: -1542.930 where: short stacking energy: -614.246 Base-Backbone interact. energy: -5.145 local terms energy: -638.828990 where: bonds (distance) C4'-P energy: -112.825 bonds (distance) P-C4' energy: -127.262 flat angles C4'-P-C4' energy: -141.696 flat angles P-C4'-P energy: -92.951 tors. eta vs tors. theta energy: -164.094 Dist. restrs. and SS energy: 14.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -2139.437394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.437394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.349039 (E_RNA) where: Base-Base interactions energy: -1524.099 where: short stacking energy: -616.145 Base-Backbone interact. energy: -3.415 local terms energy: -624.835394 where: bonds (distance) C4'-P energy: -114.198 bonds (distance) P-C4' energy: -120.609 flat angles C4'-P-C4' energy: -137.912 flat angles P-C4'-P energy: -73.735 tors. eta vs tors. theta energy: -178.382 Dist. restrs. and SS energy: 12.912 (S_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: 227 Temperature: 1.050000 Total energy: -2000.579544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.579544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.335962 (E_RNA) where: Base-Base interactions energy: -1406.182 where: short stacking energy: -579.376 Base-Backbone interact. energy: -3.397 local terms energy: -607.757278 where: bonds (distance) C4'-P energy: -119.291 bonds (distance) P-C4' energy: -114.104 flat angles C4'-P-C4' energy: -121.615 flat angles P-C4'-P energy: -89.745 tors. eta vs tors. theta energy: -163.002 Dist. restrs. and SS energy: 16.756 (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: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1911.492568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.492568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.592272 (E_RNA) where: Base-Base interactions energy: -1334.902 where: short stacking energy: -517.957 Base-Backbone interact. energy: -2.646 local terms energy: -588.044114 where: bonds (distance) C4'-P energy: -119.973 bonds (distance) P-C4' energy: -101.546 flat angles C4'-P-C4' energy: -123.615 flat angles P-C4'-P energy: -82.604 tors. eta vs tors. theta energy: -160.305 Dist. restrs. and SS energy: 14.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1910.290477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.290477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.481376 (E_RNA) where: Base-Base interactions energy: -1339.504 where: short stacking energy: -538.663 Base-Backbone interact. energy: 4.350 local terms energy: -589.327719 where: bonds (distance) C4'-P energy: -121.347 bonds (distance) P-C4' energy: -117.634 flat angles C4'-P-C4' energy: -126.269 flat angles P-C4'-P energy: -72.117 tors. eta vs tors. theta energy: -151.961 Dist. restrs. and SS energy: 14.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1726.197579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.197579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.536466 (E_RNA) where: Base-Base interactions energy: -1194.779 where: short stacking energy: -493.054 Base-Backbone interact. energy: -3.264 local terms energy: -553.492925 where: bonds (distance) C4'-P energy: -112.754 bonds (distance) P-C4' energy: -109.300 flat angles C4'-P-C4' energy: -124.970 flat angles P-C4'-P energy: -77.155 tors. eta vs tors. theta energy: -129.314 Dist. restrs. and SS energy: 25.339 (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: 227 Temperature: 1.250000 Total energy: -1637.477576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.477576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.332822 (E_RNA) where: Base-Base interactions energy: -1161.944 where: short stacking energy: -483.523 Base-Backbone interact. energy: -1.765 local terms energy: -507.624325 where: bonds (distance) C4'-P energy: -102.606 bonds (distance) P-C4' energy: -105.610 flat angles C4'-P-C4' energy: -107.419 flat angles P-C4'-P energy: -64.102 tors. eta vs tors. theta energy: -127.887 Dist. restrs. and SS energy: 33.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1485.296936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.296936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.180909 (E_RNA) where: Base-Base interactions energy: -1047.568 where: short stacking energy: -434.292 Base-Backbone interact. energy: 3.491 local terms energy: -473.104001 where: bonds (distance) C4'-P energy: -103.064 bonds (distance) P-C4' energy: -107.191 flat angles C4'-P-C4' energy: -93.015 flat angles P-C4'-P energy: -60.919 tors. eta vs tors. theta energy: -108.916 Dist. restrs. and SS energy: 31.884 (S_DIST_RNA) chem. 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: -1406.135089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.135089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.292115 (E_RNA) where: Base-Base interactions energy: -985.407 where: short stacking energy: -371.049 Base-Backbone interact. energy: 3.011 local terms energy: -450.896441 where: bonds (distance) C4'-P energy: -98.922 bonds (distance) P-C4' energy: -99.930 flat angles C4'-P-C4' energy: -108.793 flat angles P-C4'-P energy: -52.632 tors. eta vs tors. theta energy: -90.619 Dist. restrs. and SS energy: 27.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -2278.411873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.411873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.117198 (E_RNA) where: Base-Base interactions energy: -1603.717 where: short stacking energy: -643.603 Base-Backbone interact. energy: 1.172 local terms energy: -686.572572 where: bonds (distance) C4'-P energy: -126.418 bonds (distance) P-C4' energy: -128.043 flat angles C4'-P-C4' energy: -149.491 flat angles P-C4'-P energy: -100.448 tors. eta vs tors. theta energy: -182.172 Dist. restrs. and SS energy: 10.705 (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: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -2188.967320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.967320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.087933 (E_RNA) where: Base-Base interactions energy: -1538.427 where: short stacking energy: -637.975 Base-Backbone interact. energy: -0.981 local terms energy: -664.679557 where: bonds (distance) C4'-P energy: -107.573 bonds (distance) P-C4' energy: -120.061 flat angles C4'-P-C4' energy: -153.237 flat angles P-C4'-P energy: -96.011 tors. eta vs tors. theta energy: -187.797 Dist. restrs. and SS energy: 15.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -2182.946091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.946091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.957608 (E_RNA) where: Base-Base interactions energy: -1547.066 where: short stacking energy: -635.350 Base-Backbone interact. energy: -4.614 local terms energy: -646.277743 where: bonds (distance) C4'-P energy: -125.858 bonds (distance) P-C4' energy: -122.061 flat angles C4'-P-C4' energy: -137.269 flat angles P-C4'-P energy: -87.670 tors. eta vs tors. theta energy: -173.420 Dist. restrs. and SS energy: 15.012 (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: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1996.148629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.148629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.409055 (E_RNA) where: Base-Base interactions energy: -1381.495 where: short stacking energy: -554.796 Base-Backbone interact. energy: 0.358 local terms energy: -627.272429 where: bonds (distance) C4'-P energy: -119.666 bonds (distance) P-C4' energy: -131.011 flat angles C4'-P-C4' energy: -120.114 flat angles P-C4'-P energy: -91.949 tors. eta vs tors. theta energy: -164.532 Dist. restrs. and SS energy: 12.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1937.072419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.072419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.140419 (E_RNA) where: Base-Base interactions energy: -1354.421 where: short stacking energy: -563.785 Base-Backbone interact. energy: -0.645 local terms energy: -600.074431 where: bonds (distance) C4'-P energy: -106.912 bonds (distance) P-C4' energy: -117.644 flat angles C4'-P-C4' energy: -130.384 flat angles P-C4'-P energy: -87.510 tors. eta vs tors. theta energy: -157.625 Dist. restrs. and SS energy: 18.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1959.919595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.919595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.707314 (E_RNA) where: Base-Base interactions energy: -1396.513 where: short stacking energy: -562.330 Base-Backbone interact. energy: -0.852 local terms energy: -581.342001 where: bonds (distance) C4'-P energy: -102.240 bonds (distance) P-C4' energy: -108.827 flat angles C4'-P-C4' energy: -127.393 flat angles P-C4'-P energy: -79.815 tors. eta vs tors. theta energy: -163.068 Dist. restrs. and SS energy: 18.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1720.610857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.610857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.855108 (E_RNA) where: Base-Base interactions energy: -1218.307 where: short stacking energy: -486.428 Base-Backbone interact. energy: -2.598 local terms energy: -523.950479 where: bonds (distance) C4'-P energy: -107.411 bonds (distance) P-C4' energy: -107.076 flat angles C4'-P-C4' energy: -112.359 flat angles P-C4'-P energy: -62.065 tors. eta vs tors. theta energy: -135.039 Dist. restrs. and SS energy: 24.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1635.162599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.162599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.376693 (E_RNA) where: Base-Base interactions energy: -1135.956 where: short stacking energy: -444.870 Base-Backbone interact. energy: -2.557 local terms energy: -519.863565 where: bonds (distance) C4'-P energy: -110.404 bonds (distance) P-C4' energy: -100.031 flat angles C4'-P-C4' energy: -122.535 flat angles P-C4'-P energy: -65.677 tors. eta vs tors. theta energy: -121.216 Dist. restrs. and SS energy: 23.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1559.861273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.861273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.594773 (E_RNA) where: Base-Base interactions energy: -1118.204 where: short stacking energy: -449.271 Base-Backbone interact. energy: -0.756 local terms energy: -455.634819 where: bonds (distance) C4'-P energy: -92.613 bonds (distance) P-C4' energy: -88.480 flat angles C4'-P-C4' energy: -106.316 flat angles P-C4'-P energy: -60.087 tors. eta vs tors. theta energy: -108.140 Dist. restrs. and SS energy: 14.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1389.188104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.188104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.350881 (E_RNA) where: Base-Base interactions energy: -1000.802 where: short stacking energy: -399.826 Base-Backbone interact. energy: -2.302 local terms energy: -418.247335 where: bonds (distance) C4'-P energy: -76.321 bonds (distance) P-C4' energy: -93.657 flat angles C4'-P-C4' energy: -101.015 flat angles P-C4'-P energy: -58.879 tors. eta vs tors. theta energy: -88.375 Dist. restrs. and SS energy: 32.163 (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: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -2269.611992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.611992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.653336 (E_RNA) where: Base-Base interactions energy: -1592.182 where: short stacking energy: -643.294 Base-Backbone interact. energy: 1.616 local terms energy: -691.086646 where: bonds (distance) C4'-P energy: -123.620 bonds (distance) P-C4' energy: -131.354 flat angles C4'-P-C4' energy: -142.169 flat angles P-C4'-P energy: -106.268 tors. eta vs tors. theta energy: -187.676 Dist. restrs. and SS energy: 12.041 (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: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -2219.248301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.248301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.337320 (E_RNA) where: Base-Base interactions energy: -1592.166 where: short stacking energy: -625.962 Base-Backbone interact. energy: 8.444 local terms energy: -646.615117 where: bonds (distance) C4'-P energy: -106.230 bonds (distance) P-C4' energy: -119.673 flat angles C4'-P-C4' energy: -152.024 flat angles P-C4'-P energy: -86.321 tors. eta vs tors. theta energy: -182.367 Dist. restrs. and SS energy: 11.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -2163.930530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.930530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.988206 (E_RNA) where: Base-Base interactions energy: -1539.283 where: short stacking energy: -630.476 Base-Backbone interact. energy: -0.764 local terms energy: -635.941268 where: bonds (distance) C4'-P energy: -106.076 bonds (distance) P-C4' energy: -120.383 flat angles C4'-P-C4' energy: -143.019 flat angles P-C4'-P energy: -96.035 tors. eta vs tors. theta energy: -170.429 Dist. restrs. and SS energy: 12.058 (S_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: 229 Temperature: 1.050000 Total energy: -1982.643022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.643022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.707699 (E_RNA) where: Base-Base interactions energy: -1373.779 where: short stacking energy: -567.439 Base-Backbone interact. energy: -2.215 local terms energy: -618.714471 where: bonds (distance) C4'-P energy: -110.308 bonds (distance) P-C4' energy: -128.563 flat angles C4'-P-C4' energy: -132.628 flat angles P-C4'-P energy: -85.747 tors. eta vs tors. theta energy: -161.469 Dist. restrs. and SS energy: 12.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1923.006720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.006720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.097961 (E_RNA) where: Base-Base interactions energy: -1342.565 where: short stacking energy: -543.322 Base-Backbone interact. energy: -2.360 local terms energy: -604.173024 where: bonds (distance) C4'-P energy: -107.818 bonds (distance) P-C4' energy: -114.593 flat angles C4'-P-C4' energy: -139.747 flat angles P-C4'-P energy: -80.500 tors. eta vs tors. theta energy: -161.515 Dist. restrs. and SS energy: 26.091 (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: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1883.476150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.476150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.272522 (E_RNA) where: Base-Base interactions energy: -1328.837 where: short stacking energy: -528.632 Base-Backbone interact. energy: -3.271 local terms energy: -572.164369 where: bonds (distance) C4'-P energy: -102.006 bonds (distance) P-C4' energy: -98.936 flat angles C4'-P-C4' energy: -116.927 flat angles P-C4'-P energy: -82.418 tors. eta vs tors. theta energy: -171.878 Dist. restrs. and SS energy: 20.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1694.637958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.637958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.743765 (E_RNA) where: Base-Base interactions energy: -1218.620 where: short stacking energy: -454.423 Base-Backbone interact. energy: -0.237 local terms energy: -501.885921 where: bonds (distance) C4'-P energy: -87.368 bonds (distance) P-C4' energy: -112.633 flat angles C4'-P-C4' energy: -117.493 flat angles P-C4'-P energy: -66.391 tors. eta vs tors. theta energy: -118.001 Dist. restrs. and SS energy: 26.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1610.626458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.626458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.418286 (E_RNA) where: Base-Base interactions energy: -1120.021 where: short stacking energy: -449.300 Base-Backbone interact. energy: -2.617 local terms energy: -514.780119 where: bonds (distance) C4'-P energy: -96.420 bonds (distance) P-C4' energy: -124.900 flat angles C4'-P-C4' energy: -106.983 flat angles P-C4'-P energy: -65.113 tors. eta vs tors. theta energy: -121.365 Dist. restrs. and SS energy: 26.792 (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: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1463.601242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.601242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.679172 (E_RNA) where: Base-Base interactions energy: -1008.096 where: short stacking energy: -386.314 Base-Backbone interact. energy: -3.980 local terms energy: -465.602905 where: bonds (distance) C4'-P energy: -88.794 bonds (distance) P-C4' energy: -107.252 flat angles C4'-P-C4' energy: -112.126 flat angles P-C4'-P energy: -70.588 tors. eta vs tors. theta energy: -86.843 Dist. restrs. and SS energy: 14.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1336.275542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.275542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.834892 (E_RNA) where: Base-Base interactions energy: -941.047 where: short stacking energy: -376.326 Base-Backbone interact. energy: -0.001 local terms energy: -417.787092 where: bonds (distance) C4'-P energy: -77.849 bonds (distance) P-C4' energy: -104.089 flat angles C4'-P-C4' energy: -117.173 flat angles P-C4'-P energy: -42.288 tors. eta vs tors. theta energy: -76.388 Dist. restrs. and SS energy: 22.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -2271.200132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.200132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.476094 (E_RNA) where: Base-Base interactions energy: -1602.508 where: short stacking energy: -636.356 Base-Backbone interact. energy: -2.489 local terms energy: -676.478470 where: bonds (distance) C4'-P energy: -114.385 bonds (distance) P-C4' energy: -130.617 flat angles C4'-P-C4' energy: -142.408 flat angles P-C4'-P energy: -98.741 tors. eta vs tors. theta energy: -190.327 Dist. restrs. and SS energy: 10.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -2204.878364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.878364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.677093 (E_RNA) where: Base-Base interactions energy: -1556.824 where: short stacking energy: -632.275 Base-Backbone interact. energy: -1.373 local terms energy: -662.479310 where: bonds (distance) C4'-P energy: -122.072 bonds (distance) P-C4' energy: -122.954 flat angles C4'-P-C4' energy: -143.627 flat angles P-C4'-P energy: -87.403 tors. eta vs tors. theta energy: -186.424 Dist. restrs. and SS energy: 15.799 (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: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -2125.990829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.990829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.356363 (E_RNA) where: Base-Base interactions energy: -1500.334 where: short stacking energy: -617.402 Base-Backbone interact. energy: -0.147 local terms energy: -639.875518 where: bonds (distance) C4'-P energy: -111.989 bonds (distance) P-C4' energy: -128.948 flat angles C4'-P-C4' energy: -137.195 flat angles P-C4'-P energy: -94.584 tors. eta vs tors. theta energy: -167.160 Dist. restrs. and SS energy: 14.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -2003.332628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.332628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.288667 (E_RNA) where: Base-Base interactions energy: -1400.670 where: short stacking energy: -571.641 Base-Backbone interact. energy: -1.753 local terms energy: -613.866124 where: bonds (distance) C4'-P energy: -121.049 bonds (distance) P-C4' energy: -97.817 flat angles C4'-P-C4' energy: -124.561 flat angles P-C4'-P energy: -90.141 tors. eta vs tors. theta energy: -180.298 Dist. restrs. and SS energy: 12.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1929.777917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.777917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.170890 (E_RNA) where: Base-Base interactions energy: -1363.579 where: short stacking energy: -555.082 Base-Backbone interact. energy: -1.647 local terms energy: -581.945490 where: bonds (distance) C4'-P energy: -110.331 bonds (distance) P-C4' energy: -112.939 flat angles C4'-P-C4' energy: -119.493 flat angles P-C4'-P energy: -91.188 tors. eta vs tors. theta energy: -147.995 Dist. restrs. and SS energy: 17.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1882.236466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.236466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.529659 (E_RNA) where: Base-Base interactions energy: -1329.727 where: short stacking energy: -542.715 Base-Backbone interact. energy: -1.490 local terms energy: -567.313361 where: bonds (distance) C4'-P energy: -116.678 bonds (distance) P-C4' energy: -112.397 flat angles C4'-P-C4' energy: -123.341 flat angles P-C4'-P energy: -74.867 tors. eta vs tors. theta energy: -140.030 Dist. restrs. and SS energy: 16.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1761.110826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.110826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.834057 (E_RNA) where: Base-Base interactions energy: -1251.460 where: short stacking energy: -489.201 Base-Backbone interact. energy: -0.738 local terms energy: -533.635875 where: bonds (distance) C4'-P energy: -109.553 bonds (distance) P-C4' energy: -99.068 flat angles C4'-P-C4' energy: -128.786 flat angles P-C4'-P energy: -65.464 tors. eta vs tors. theta energy: -130.764 Dist. restrs. and SS energy: 24.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1660.717321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.717321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.433058 (E_RNA) where: Base-Base interactions energy: -1174.876 where: short stacking energy: -477.222 Base-Backbone interact. energy: -2.180 local terms energy: -509.377332 where: bonds (distance) C4'-P energy: -88.490 bonds (distance) P-C4' energy: -104.430 flat angles C4'-P-C4' energy: -116.648 flat angles P-C4'-P energy: -76.715 tors. eta vs tors. theta energy: -123.094 Dist. restrs. and SS energy: 25.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1486.562878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.562878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.025500 (E_RNA) where: Base-Base interactions energy: -1033.251 where: short stacking energy: -403.923 Base-Backbone interact. energy: 6.111 local terms energy: -478.886008 where: bonds (distance) C4'-P energy: -93.719 bonds (distance) P-C4' energy: -109.737 flat angles C4'-P-C4' energy: -107.845 flat angles P-C4'-P energy: -57.099 tors. eta vs tors. theta energy: -110.486 Dist. restrs. and SS energy: 19.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1347.729581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.729581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.511030 (E_RNA) where: Base-Base interactions energy: -925.570 where: short stacking energy: -379.345 Base-Backbone interact. energy: 2.143 local terms energy: -450.084460 where: bonds (distance) C4'-P energy: -111.718 bonds (distance) P-C4' energy: -98.835 flat angles C4'-P-C4' energy: -110.267 flat angles P-C4'-P energy: -52.323 tors. eta vs tors. theta energy: -76.942 Dist. restrs. and SS energy: 25.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -2282.813412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.813412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.300189 (E_RNA) where: Base-Base interactions energy: -1601.529 where: short stacking energy: -647.719 Base-Backbone interact. energy: -2.124 local terms energy: -690.647629 where: bonds (distance) C4'-P energy: -133.908 bonds (distance) P-C4' energy: -122.368 flat angles C4'-P-C4' energy: -144.442 flat angles P-C4'-P energy: -110.716 tors. eta vs tors. theta energy: -179.213 Dist. restrs. and SS energy: 11.487 (S_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: 231 Temperature: 0.950000 Total energy: -2202.796886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.796886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.264044 (E_RNA) where: Base-Base interactions energy: -1537.492 where: short stacking energy: -636.669 Base-Backbone interact. energy: -3.733 local terms energy: -674.038711 where: bonds (distance) C4'-P energy: -120.611 bonds (distance) P-C4' energy: -119.477 flat angles C4'-P-C4' energy: -140.868 flat angles P-C4'-P energy: -96.449 tors. eta vs tors. theta energy: -196.634 Dist. restrs. and SS energy: 12.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -2121.013654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.013654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.513497 (E_RNA) where: Base-Base interactions energy: -1500.627 where: short stacking energy: -587.291 Base-Backbone interact. energy: 0.862 local terms energy: -633.748345 where: bonds (distance) C4'-P energy: -104.623 bonds (distance) P-C4' energy: -134.295 flat angles C4'-P-C4' energy: -129.753 flat angles P-C4'-P energy: -94.598 tors. eta vs tors. theta energy: -170.479 Dist. restrs. and SS energy: 12.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -2011.583346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.583346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.474710 (E_RNA) where: Base-Base interactions energy: -1408.431 where: short stacking energy: -573.429 Base-Backbone interact. energy: -1.757 local terms energy: -614.287238 where: bonds (distance) C4'-P energy: -105.817 bonds (distance) P-C4' energy: -123.334 flat angles C4'-P-C4' energy: -139.726 flat angles P-C4'-P energy: -87.726 tors. eta vs tors. theta energy: -157.684 Dist. restrs. and SS energy: 12.891 (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: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1968.146529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.146529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.894509 (E_RNA) where: Base-Base interactions energy: -1415.042 where: short stacking energy: -582.138 Base-Backbone interact. energy: 3.159 local terms energy: -570.011425 where: bonds (distance) C4'-P energy: -105.453 bonds (distance) P-C4' energy: -99.597 flat angles C4'-P-C4' energy: -134.445 flat angles P-C4'-P energy: -70.326 tors. eta vs tors. theta energy: -160.191 Dist. restrs. and SS energy: 13.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1897.316725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.316725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.003253 (E_RNA) where: Base-Base interactions energy: -1347.562 where: short stacking energy: -556.725 Base-Backbone interact. energy: 9.165 local terms energy: -580.606417 where: bonds (distance) C4'-P energy: -104.448 bonds (distance) P-C4' energy: -113.271 flat angles C4'-P-C4' energy: -133.021 flat angles P-C4'-P energy: -79.034 tors. eta vs tors. theta energy: -150.833 Dist. restrs. and SS energy: 21.687 (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: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1744.320132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.320132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.498938 (E_RNA) where: Base-Base interactions energy: -1234.334 where: short stacking energy: -487.216 Base-Backbone interact. energy: -2.908 local terms energy: -541.257152 where: bonds (distance) C4'-P energy: -79.564 bonds (distance) P-C4' energy: -113.516 flat angles C4'-P-C4' energy: -133.274 flat angles P-C4'-P energy: -72.991 tors. eta vs tors. theta energy: -141.913 Dist. restrs. and SS energy: 34.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1656.675424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.675424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.182677 (E_RNA) where: Base-Base interactions energy: -1186.026 where: short stacking energy: -484.617 Base-Backbone interact. energy: -2.067 local terms energy: -502.088982 where: bonds (distance) C4'-P energy: -105.052 bonds (distance) P-C4' energy: -97.120 flat angles C4'-P-C4' energy: -119.691 flat angles P-C4'-P energy: -64.109 tors. eta vs tors. theta energy: -116.118 Dist. restrs. and SS energy: 33.507 (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: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1495.448002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.448002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.574240 (E_RNA) where: Base-Base interactions energy: -1045.278 where: short stacking energy: -420.032 Base-Backbone interact. energy: 0.916 local terms energy: -481.212597 where: bonds (distance) C4'-P energy: -107.083 bonds (distance) P-C4' energy: -98.035 flat angles C4'-P-C4' energy: -112.698 flat angles P-C4'-P energy: -58.230 tors. eta vs tors. theta energy: -105.167 Dist. restrs. and SS energy: 30.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1344.352428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.352428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.381691 (E_RNA) where: Base-Base interactions energy: -942.823 where: short stacking energy: -370.219 Base-Backbone interact. energy: 2.423 local terms energy: -437.981738 where: bonds (distance) C4'-P energy: -108.586 bonds (distance) P-C4' energy: -99.976 flat angles C4'-P-C4' energy: -99.025 flat angles P-C4'-P energy: -47.114 tors. eta vs tors. theta energy: -83.281 Dist. restrs. and SS energy: 34.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -2262.351115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.351115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.234829 (E_RNA) where: Base-Base interactions energy: -1597.072 where: short stacking energy: -647.029 Base-Backbone interact. energy: -1.131 local terms energy: -675.032685 where: bonds (distance) C4'-P energy: -133.315 bonds (distance) P-C4' energy: -117.060 flat angles C4'-P-C4' energy: -146.161 flat angles P-C4'-P energy: -92.387 tors. eta vs tors. theta energy: -186.110 Dist. restrs. and SS energy: 10.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -2205.584661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.584661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.316111 (E_RNA) where: Base-Base interactions energy: -1550.021 where: short stacking energy: -627.779 Base-Backbone interact. energy: -2.774 local terms energy: -668.521027 where: bonds (distance) C4'-P energy: -113.713 bonds (distance) P-C4' energy: -111.600 flat angles C4'-P-C4' energy: -146.591 flat angles P-C4'-P energy: -93.604 tors. eta vs tors. theta energy: -203.012 Dist. restrs. and SS energy: 15.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -2166.756184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.756184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.914626 (E_RNA) where: Base-Base interactions energy: -1552.560 where: short stacking energy: -623.236 Base-Backbone interact. energy: -3.163 local terms energy: -625.192082 where: bonds (distance) C4'-P energy: -128.691 bonds (distance) P-C4' energy: -117.641 flat angles C4'-P-C4' energy: -119.786 flat angles P-C4'-P energy: -83.658 tors. eta vs tors. theta energy: -175.416 Dist. restrs. and SS energy: 14.158 (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: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -2008.581898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.581898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.082288 (E_RNA) where: Base-Base interactions energy: -1406.778 where: short stacking energy: -566.992 Base-Backbone interact. energy: -3.774 local terms energy: -612.529871 where: bonds (distance) C4'-P energy: -110.070 bonds (distance) P-C4' energy: -124.595 flat angles C4'-P-C4' energy: -130.517 flat angles P-C4'-P energy: -77.932 tors. eta vs tors. theta energy: -169.415 Dist. restrs. and SS energy: 14.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1948.263141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.263141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.398054 (E_RNA) where: Base-Base interactions energy: -1405.687 where: short stacking energy: -551.290 Base-Backbone interact. energy: 5.238 local terms energy: -570.948824 where: bonds (distance) C4'-P energy: -111.030 bonds (distance) P-C4' energy: -83.794 flat angles C4'-P-C4' energy: -136.818 flat angles P-C4'-P energy: -80.097 tors. eta vs tors. theta energy: -159.211 Dist. restrs. and SS energy: 23.135 (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: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1867.586196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.586196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.328253 (E_RNA) where: Base-Base interactions energy: -1308.721 where: short stacking energy: -519.377 Base-Backbone interact. energy: -2.167 local terms energy: -573.440022 where: bonds (distance) C4'-P energy: -94.317 bonds (distance) P-C4' energy: -110.718 flat angles C4'-P-C4' energy: -128.473 flat angles P-C4'-P energy: -79.688 tors. eta vs tors. theta energy: -160.244 Dist. restrs. and SS energy: 16.742 (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: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1799.516466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.516466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.744971 (E_RNA) where: Base-Base interactions energy: -1265.754 where: short stacking energy: -516.130 Base-Backbone interact. energy: 4.743 local terms energy: -563.734122 where: bonds (distance) C4'-P energy: -108.361 bonds (distance) P-C4' energy: -111.424 flat angles C4'-P-C4' energy: -114.851 flat angles P-C4'-P energy: -76.850 tors. eta vs tors. theta energy: -152.248 Dist. restrs. and SS energy: 25.229 (S_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: 232 Temperature: 1.250000 Total energy: -1615.307494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.307494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.504816 (E_RNA) where: Base-Base interactions energy: -1125.568 where: short stacking energy: -440.244 Base-Backbone interact. energy: -1.642 local terms energy: -521.294264 where: bonds (distance) C4'-P energy: -98.139 bonds (distance) P-C4' energy: -107.913 flat angles C4'-P-C4' energy: -112.827 flat angles P-C4'-P energy: -71.256 tors. eta vs tors. theta energy: -131.160 Dist. restrs. and SS energy: 33.197 (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: 232 Temperature: 1.300000 Total energy: -1500.562090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.562090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.384230 (E_RNA) where: Base-Base interactions energy: -1054.396 where: short stacking energy: -421.884 Base-Backbone interact. energy: 0.720 local terms energy: -466.708040 where: bonds (distance) C4'-P energy: -94.852 bonds (distance) P-C4' energy: -78.301 flat angles C4'-P-C4' energy: -116.802 flat angles P-C4'-P energy: -69.247 tors. eta vs tors. theta energy: -107.507 Dist. restrs. and SS energy: 19.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1315.208170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.208170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.786050 (E_RNA) where: Base-Base interactions energy: -925.975 where: short stacking energy: -359.324 Base-Backbone interact. energy: -3.329 local terms energy: -422.482054 where: bonds (distance) C4'-P energy: -98.546 bonds (distance) P-C4' energy: -104.649 flat angles C4'-P-C4' energy: -89.095 flat angles P-C4'-P energy: -51.755 tors. eta vs tors. theta energy: -78.437 Dist. restrs. and SS energy: 36.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -2273.952118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.952118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.615593 (E_RNA) where: Base-Base interactions energy: -1594.549 where: short stacking energy: -660.058 Base-Backbone interact. energy: -4.178 local terms energy: -685.887872 where: bonds (distance) C4'-P energy: -132.920 bonds (distance) P-C4' energy: -113.597 flat angles C4'-P-C4' energy: -141.775 flat angles P-C4'-P energy: -104.520 tors. eta vs tors. theta energy: -193.076 Dist. restrs. and SS energy: 10.663 (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: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -2177.597050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.597050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.108196 (E_RNA) where: Base-Base interactions energy: -1557.275 where: short stacking energy: -620.986 Base-Backbone interact. energy: 1.041 local terms energy: -638.874700 where: bonds (distance) C4'-P energy: -120.180 bonds (distance) P-C4' energy: -109.250 flat angles C4'-P-C4' energy: -139.899 flat angles P-C4'-P energy: -89.254 tors. eta vs tors. theta energy: -180.292 Dist. restrs. and SS energy: 17.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -2135.303699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.303699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.049748 (E_RNA) where: Base-Base interactions energy: -1533.888 where: short stacking energy: -595.902 Base-Backbone interact. energy: -2.507 local terms energy: -616.655272 where: bonds (distance) C4'-P energy: -106.279 bonds (distance) P-C4' energy: -108.028 flat angles C4'-P-C4' energy: -136.359 flat angles P-C4'-P energy: -95.167 tors. eta vs tors. theta energy: -170.823 Dist. restrs. and SS energy: 17.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -2010.029067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.029067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.803824 (E_RNA) where: Base-Base interactions energy: -1392.070 where: short stacking energy: -572.554 Base-Backbone interact. energy: -0.108 local terms energy: -629.626188 where: bonds (distance) C4'-P energy: -115.762 bonds (distance) P-C4' energy: -112.073 flat angles C4'-P-C4' energy: -133.108 flat angles P-C4'-P energy: -98.691 tors. eta vs tors. theta energy: -169.992 Dist. restrs. and SS energy: 11.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1961.938932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.938932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.321568 (E_RNA) where: Base-Base interactions energy: -1366.721 where: short stacking energy: -551.295 Base-Backbone interact. energy: -2.624 local terms energy: -610.975868 where: bonds (distance) C4'-P energy: -119.935 bonds (distance) P-C4' energy: -116.416 flat angles C4'-P-C4' energy: -139.324 flat angles P-C4'-P energy: -80.313 tors. eta vs tors. theta energy: -154.987 Dist. restrs. and SS energy: 18.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1853.173502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.173502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.160109 (E_RNA) where: Base-Base interactions energy: -1305.592 where: short stacking energy: -558.980 Base-Backbone interact. energy: -1.577 local terms energy: -569.991096 where: bonds (distance) C4'-P energy: -96.413 bonds (distance) P-C4' energy: -127.396 flat angles C4'-P-C4' energy: -117.072 flat angles P-C4'-P energy: -67.007 tors. eta vs tors. theta energy: -162.104 Dist. restrs. and SS energy: 23.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1812.213066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.213066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.074575 (E_RNA) where: Base-Base interactions energy: -1285.909 where: short stacking energy: -499.507 Base-Backbone interact. energy: 5.715 local terms energy: -547.880483 where: bonds (distance) C4'-P energy: -102.434 bonds (distance) P-C4' energy: -84.275 flat angles C4'-P-C4' energy: -116.161 flat angles P-C4'-P energy: -93.209 tors. eta vs tors. theta energy: -151.801 Dist. restrs. and SS energy: 15.862 (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: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1555.967474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.967474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.944347 (E_RNA) where: Base-Base interactions energy: -1096.409 where: short stacking energy: -467.499 Base-Backbone interact. energy: 5.430 local terms energy: -498.965096 where: bonds (distance) C4'-P energy: -116.035 bonds (distance) P-C4' energy: -95.258 flat angles C4'-P-C4' energy: -120.167 flat angles P-C4'-P energy: -53.246 tors. eta vs tors. theta energy: -114.258 Dist. restrs. and SS energy: 33.977 (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: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1526.127862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.127862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.687721 (E_RNA) where: Base-Base interactions energy: -1080.396 where: short stacking energy: -437.747 Base-Backbone interact. energy: -3.177 local terms energy: -468.114260 where: bonds (distance) C4'-P energy: -91.353 bonds (distance) P-C4' energy: -112.199 flat angles C4'-P-C4' energy: -107.248 flat angles P-C4'-P energy: -53.087 tors. eta vs tors. theta energy: -104.227 Dist. restrs. and SS energy: 25.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1496.498267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.498267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.407531 (E_RNA) where: Base-Base interactions energy: -1030.389 where: short stacking energy: -402.825 Base-Backbone interact. energy: -0.514 local terms energy: -493.504949 where: bonds (distance) C4'-P energy: -98.200 bonds (distance) P-C4' energy: -118.771 flat angles C4'-P-C4' energy: -109.809 flat angles P-C4'-P energy: -61.104 tors. eta vs tors. theta energy: -105.622 Dist. restrs. and SS energy: 27.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -2262.318753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.318753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.225914 (E_RNA) where: Base-Base interactions energy: -1583.216 where: short stacking energy: -647.059 Base-Backbone interact. energy: 0.353 local terms energy: -690.362680 where: bonds (distance) C4'-P energy: -128.534 bonds (distance) P-C4' energy: -120.768 flat angles C4'-P-C4' energy: -146.812 flat angles P-C4'-P energy: -104.861 tors. eta vs tors. theta energy: -189.387 Dist. restrs. and SS energy: 10.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -2195.022624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.022624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.140835 (E_RNA) where: Base-Base interactions energy: -1556.035 where: short stacking energy: -623.898 Base-Backbone interact. energy: 1.429 local terms energy: -656.535504 where: bonds (distance) C4'-P energy: -118.105 bonds (distance) P-C4' energy: -129.938 flat angles C4'-P-C4' energy: -133.381 flat angles P-C4'-P energy: -90.905 tors. eta vs tors. theta energy: -184.206 Dist. restrs. and SS energy: 16.118 (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: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -2146.712699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.712699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.950310 (E_RNA) where: Base-Base interactions energy: -1503.780 where: short stacking energy: -582.811 Base-Backbone interact. energy: 0.022 local terms energy: -655.192440 where: bonds (distance) C4'-P energy: -121.094 bonds (distance) P-C4' energy: -119.516 flat angles C4'-P-C4' energy: -147.261 flat angles P-C4'-P energy: -93.483 tors. eta vs tors. theta energy: -173.840 Dist. restrs. and SS energy: 12.238 (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: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -2015.935468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.935468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.317323 (E_RNA) where: Base-Base interactions energy: -1406.600 where: short stacking energy: -567.077 Base-Backbone interact. energy: -2.195 local terms energy: -621.521686 where: bonds (distance) C4'-P energy: -112.723 bonds (distance) P-C4' energy: -111.281 flat angles C4'-P-C4' energy: -138.597 flat angles P-C4'-P energy: -89.074 tors. eta vs tors. theta energy: -169.846 Dist. restrs. and SS energy: 14.382 (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: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1961.428488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.428488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.204785 (E_RNA) where: Base-Base interactions energy: -1372.359 where: short stacking energy: -559.405 Base-Backbone interact. energy: 3.591 local terms energy: -605.437005 where: bonds (distance) C4'-P energy: -114.147 bonds (distance) P-C4' energy: -100.824 flat angles C4'-P-C4' energy: -126.340 flat angles P-C4'-P energy: -94.179 tors. eta vs tors. theta energy: -169.947 Dist. restrs. and SS energy: 12.776 (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: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1820.071268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.071268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.420703 (E_RNA) where: Base-Base interactions energy: -1277.292 where: short stacking energy: -543.917 Base-Backbone interact. energy: -0.628 local terms energy: -568.501508 where: bonds (distance) C4'-P energy: -110.016 bonds (distance) P-C4' energy: -98.372 flat angles C4'-P-C4' energy: -132.020 flat angles P-C4'-P energy: -83.470 tors. eta vs tors. theta energy: -144.623 Dist. restrs. and SS energy: 26.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1817.431863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.431863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.198371 (E_RNA) where: Base-Base interactions energy: -1304.256 where: short stacking energy: -520.924 Base-Backbone interact. energy: -3.246 local terms energy: -524.696153 where: bonds (distance) C4'-P energy: -87.199 bonds (distance) P-C4' energy: -97.577 flat angles C4'-P-C4' energy: -119.866 flat angles P-C4'-P energy: -66.333 tors. eta vs tors. theta energy: -153.721 Dist. restrs. and SS energy: 14.767 (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: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1590.383998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.383998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.157383 (E_RNA) where: Base-Base interactions energy: -1122.268 where: short stacking energy: -443.754 Base-Backbone interact. energy: -0.451 local terms energy: -489.438512 where: bonds (distance) C4'-P energy: -87.105 bonds (distance) P-C4' energy: -108.948 flat angles C4'-P-C4' energy: -120.171 flat angles P-C4'-P energy: -52.485 tors. eta vs tors. theta energy: -120.730 Dist. restrs. and SS energy: 21.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1566.129414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.129414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.438582 (E_RNA) where: Base-Base interactions energy: -1115.895 where: short stacking energy: -455.764 Base-Backbone interact. energy: 2.075 local terms energy: -484.618583 where: bonds (distance) C4'-P energy: -97.338 bonds (distance) P-C4' energy: -87.474 flat angles C4'-P-C4' energy: -117.563 flat angles P-C4'-P energy: -60.333 tors. eta vs tors. theta energy: -121.910 Dist. restrs. and SS energy: 32.309 (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: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1381.998128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.998128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.959195 (E_RNA) where: Base-Base interactions energy: -983.271 where: short stacking energy: -381.779 Base-Backbone interact. energy: 3.420 local terms energy: -428.108474 where: bonds (distance) C4'-P energy: -85.282 bonds (distance) P-C4' energy: -76.470 flat angles C4'-P-C4' energy: -114.169 flat angles P-C4'-P energy: -56.746 tors. eta vs tors. theta energy: -95.441 Dist. restrs. and SS energy: 25.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -2270.828479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.828479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.287718 (E_RNA) where: Base-Base interactions energy: -1609.391 where: short stacking energy: -639.185 Base-Backbone interact. energy: -3.271 local terms energy: -668.625335 where: bonds (distance) C4'-P energy: -120.435 bonds (distance) P-C4' energy: -137.303 flat angles C4'-P-C4' energy: -141.016 flat angles P-C4'-P energy: -90.042 tors. eta vs tors. theta energy: -179.829 Dist. restrs. and SS energy: 10.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -2198.016358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.016358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.499916 (E_RNA) where: Base-Base interactions energy: -1559.957 where: short stacking energy: -638.527 Base-Backbone interact. energy: -2.451 local terms energy: -651.092271 where: bonds (distance) C4'-P energy: -109.856 bonds (distance) P-C4' energy: -122.945 flat angles C4'-P-C4' energy: -147.981 flat angles P-C4'-P energy: -90.829 tors. eta vs tors. theta energy: -179.480 Dist. restrs. and SS energy: 15.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -2174.407803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.407803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.005334 (E_RNA) where: Base-Base interactions energy: -1525.114 where: short stacking energy: -615.799 Base-Backbone interact. energy: -1.929 local terms energy: -661.962935 where: bonds (distance) C4'-P energy: -120.404 bonds (distance) P-C4' energy: -121.020 flat angles C4'-P-C4' energy: -146.787 flat angles P-C4'-P energy: -87.438 tors. eta vs tors. theta energy: -186.315 Dist. restrs. and SS energy: 14.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -2021.564453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.564453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.024043 (E_RNA) where: Base-Base interactions energy: -1419.004 where: short stacking energy: -577.451 Base-Backbone interact. energy: 0.907 local terms energy: -616.926334 where: bonds (distance) C4'-P energy: -118.310 bonds (distance) P-C4' energy: -111.160 flat angles C4'-P-C4' energy: -128.975 flat angles P-C4'-P energy: -87.311 tors. eta vs tors. theta energy: -171.170 Dist. restrs. and SS energy: 13.460 (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: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1956.263911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.263911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.619743 (E_RNA) where: Base-Base interactions energy: -1376.805 where: short stacking energy: -535.559 Base-Backbone interact. energy: -0.848 local terms energy: -586.966725 where: bonds (distance) C4'-P energy: -112.267 bonds (distance) P-C4' energy: -110.737 flat angles C4'-P-C4' energy: -128.687 flat angles P-C4'-P energy: -86.978 tors. eta vs tors. theta energy: -148.297 Dist. restrs. and SS energy: 8.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1879.002744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.002744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.363854 (E_RNA) where: Base-Base interactions energy: -1325.404 where: short stacking energy: -526.304 Base-Backbone interact. energy: 0.552 local terms energy: -574.511076 where: bonds (distance) C4'-P energy: -112.431 bonds (distance) P-C4' energy: -116.091 flat angles C4'-P-C4' energy: -122.554 flat angles P-C4'-P energy: -76.150 tors. eta vs tors. theta energy: -147.285 Dist. restrs. and SS energy: 20.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1806.155419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.155419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.599496 (E_RNA) where: Base-Base interactions energy: -1290.259 where: short stacking energy: -515.599 Base-Backbone interact. energy: 8.171 local terms energy: -555.511204 where: bonds (distance) C4'-P energy: -101.837 bonds (distance) P-C4' energy: -109.181 flat angles C4'-P-C4' energy: -133.048 flat angles P-C4'-P energy: -70.872 tors. eta vs tors. theta energy: -140.573 Dist. restrs. and SS energy: 31.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1617.138181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.138181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.583215 (E_RNA) where: Base-Base interactions energy: -1154.984 where: short stacking energy: -464.184 Base-Backbone interact. energy: -3.155 local terms energy: -477.445099 where: bonds (distance) C4'-P energy: -100.793 bonds (distance) P-C4' energy: -92.538 flat angles C4'-P-C4' energy: -114.116 flat angles P-C4'-P energy: -54.585 tors. eta vs tors. theta energy: -115.413 Dist. restrs. and SS energy: 18.445 (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: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1564.725659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.725659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.173076 (E_RNA) where: Base-Base interactions energy: -1112.346 where: short stacking energy: -442.999 Base-Backbone interact. energy: -2.681 local terms energy: -478.145841 where: bonds (distance) C4'-P energy: -102.295 bonds (distance) P-C4' energy: -90.181 flat angles C4'-P-C4' energy: -106.227 flat angles P-C4'-P energy: -62.088 tors. eta vs tors. theta energy: -117.355 Dist. restrs. and SS energy: 28.447 (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: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1352.073594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.073594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.589611 (E_RNA) where: Base-Base interactions energy: -953.783 where: short stacking energy: -357.669 Base-Backbone interact. energy: 3.425 local terms energy: -427.232299 where: bonds (distance) C4'-P energy: -81.358 bonds (distance) P-C4' energy: -104.952 flat angles C4'-P-C4' energy: -109.115 flat angles P-C4'-P energy: -52.877 tors. eta vs tors. theta energy: -78.930 Dist. restrs. and SS energy: 25.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -2266.390968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.390968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.580981 (E_RNA) where: Base-Base interactions energy: -1605.838 where: short stacking energy: -653.815 Base-Backbone interact. energy: 3.695 local terms energy: -673.438019 where: bonds (distance) C4'-P energy: -127.335 bonds (distance) P-C4' energy: -99.288 flat angles C4'-P-C4' energy: -157.369 flat angles P-C4'-P energy: -105.789 tors. eta vs tors. theta energy: -183.657 Dist. restrs. and SS energy: 9.190 (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: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -2196.049303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.049303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.669962 (E_RNA) where: Base-Base interactions energy: -1552.135 where: short stacking energy: -623.684 Base-Backbone interact. energy: -1.958 local terms energy: -656.577799 where: bonds (distance) C4'-P energy: -112.899 bonds (distance) P-C4' energy: -127.815 flat angles C4'-P-C4' energy: -136.076 flat angles P-C4'-P energy: -96.401 tors. eta vs tors. theta energy: -183.388 Dist. restrs. and SS energy: 14.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -2146.134450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.134450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.451891 (E_RNA) where: Base-Base interactions energy: -1506.911 where: short stacking energy: -604.790 Base-Backbone interact. energy: -1.191 local terms energy: -652.349946 where: bonds (distance) C4'-P energy: -119.337 bonds (distance) P-C4' energy: -110.670 flat angles C4'-P-C4' energy: -136.635 flat angles P-C4'-P energy: -100.680 tors. eta vs tors. theta energy: -185.028 Dist. restrs. and SS energy: 14.317 (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: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1993.227629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.227629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.923842 (E_RNA) where: Base-Base interactions energy: -1375.957 where: short stacking energy: -555.476 Base-Backbone interact. energy: -0.579 local terms energy: -633.388096 where: bonds (distance) C4'-P energy: -128.462 bonds (distance) P-C4' energy: -116.403 flat angles C4'-P-C4' energy: -122.539 flat angles P-C4'-P energy: -93.358 tors. eta vs tors. theta energy: -172.626 Dist. restrs. and SS energy: 16.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1932.298060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.298060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.449727 (E_RNA) where: Base-Base interactions energy: -1362.002 where: short stacking energy: -529.814 Base-Backbone interact. energy: -2.229 local terms energy: -580.219262 where: bonds (distance) C4'-P energy: -105.548 bonds (distance) P-C4' energy: -118.520 flat angles C4'-P-C4' energy: -131.409 flat angles P-C4'-P energy: -71.915 tors. eta vs tors. theta energy: -152.828 Dist. restrs. and SS energy: 12.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1846.766703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.766703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.912796 (E_RNA) where: Base-Base interactions energy: -1294.162 where: short stacking energy: -508.231 Base-Backbone interact. energy: -0.501 local terms energy: -569.249460 where: bonds (distance) C4'-P energy: -106.421 bonds (distance) P-C4' energy: -107.278 flat angles C4'-P-C4' energy: -119.287 flat angles P-C4'-P energy: -88.356 tors. eta vs tors. theta energy: -147.906 Dist. restrs. and SS energy: 17.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1813.177011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.177011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.152114 (E_RNA) where: Base-Base interactions energy: -1302.106 where: short stacking energy: -505.688 Base-Backbone interact. energy: 0.364 local terms energy: -536.410002 where: bonds (distance) C4'-P energy: -102.010 bonds (distance) P-C4' energy: -96.543 flat angles C4'-P-C4' energy: -113.291 flat angles P-C4'-P energy: -80.597 tors. eta vs tors. theta energy: -143.969 Dist. restrs. and SS energy: 24.975 (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: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1580.963658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.963658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.853033 (E_RNA) where: Base-Base interactions energy: -1112.078 where: short stacking energy: -444.036 Base-Backbone interact. energy: 0.057 local terms energy: -494.831884 where: bonds (distance) C4'-P energy: -102.805 bonds (distance) P-C4' energy: -119.898 flat angles C4'-P-C4' energy: -97.493 flat angles P-C4'-P energy: -66.314 tors. eta vs tors. theta energy: -108.323 Dist. restrs. and SS energy: 25.889 (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: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1514.296151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.296151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.379172 (E_RNA) where: Base-Base interactions energy: -1043.459 where: short stacking energy: -432.077 Base-Backbone interact. energy: 3.924 local terms energy: -501.844256 where: bonds (distance) C4'-P energy: -114.718 bonds (distance) P-C4' energy: -96.060 flat angles C4'-P-C4' energy: -115.281 flat angles P-C4'-P energy: -63.130 tors. eta vs tors. theta energy: -112.655 Dist. restrs. and SS energy: 27.083 (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: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1452.597847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.597847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.748387 (E_RNA) where: Base-Base interactions energy: -1017.361 where: short stacking energy: -405.742 Base-Backbone interact. energy: -2.549 local terms energy: -458.838182 where: bonds (distance) C4'-P energy: -96.818 bonds (distance) P-C4' energy: -96.671 flat angles C4'-P-C4' energy: -101.797 flat angles P-C4'-P energy: -67.875 tors. eta vs tors. theta energy: -95.677 Dist. restrs. and SS energy: 26.151 (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: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -2230.360869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.360869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.316223 (E_RNA) where: Base-Base interactions energy: -1567.572 where: short stacking energy: -623.124 Base-Backbone interact. energy: -0.622 local terms energy: -673.122136 where: bonds (distance) C4'-P energy: -110.601 bonds (distance) P-C4' energy: -123.258 flat angles C4'-P-C4' energy: -147.879 flat angles P-C4'-P energy: -107.751 tors. eta vs tors. theta energy: -183.632 Dist. restrs. and SS energy: 10.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -2174.609403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.609403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.019888 (E_RNA) where: Base-Base interactions energy: -1550.289 where: short stacking energy: -623.469 Base-Backbone interact. energy: -4.850 local terms energy: -632.880769 where: bonds (distance) C4'-P energy: -112.358 bonds (distance) P-C4' energy: -112.633 flat angles C4'-P-C4' energy: -134.765 flat angles P-C4'-P energy: -95.661 tors. eta vs tors. theta energy: -177.464 Dist. restrs. and SS energy: 13.410 (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: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -2146.369244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.369244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.153143 (E_RNA) where: Base-Base interactions energy: -1521.121 where: short stacking energy: -606.813 Base-Backbone interact. energy: -2.366 local terms energy: -634.666445 where: bonds (distance) C4'-P energy: -124.914 bonds (distance) P-C4' energy: -113.873 flat angles C4'-P-C4' energy: -133.391 flat angles P-C4'-P energy: -82.793 tors. eta vs tors. theta energy: -179.696 Dist. restrs. and SS energy: 11.784 (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: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -2005.049524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.049524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.756519 (E_RNA) where: Base-Base interactions energy: -1409.859 where: short stacking energy: -567.811 Base-Backbone interact. energy: -2.157 local terms energy: -605.741059 where: bonds (distance) C4'-P energy: -119.951 bonds (distance) P-C4' energy: -115.400 flat angles C4'-P-C4' energy: -126.309 flat angles P-C4'-P energy: -76.295 tors. eta vs tors. theta energy: -167.786 Dist. restrs. and SS energy: 12.707 (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: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1932.812832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.812832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.738102 (E_RNA) where: Base-Base interactions energy: -1361.352 where: short stacking energy: -557.655 Base-Backbone interact. energy: 1.613 local terms energy: -587.998688 where: bonds (distance) C4'-P energy: -110.873 bonds (distance) P-C4' energy: -118.769 flat angles C4'-P-C4' energy: -138.079 flat angles P-C4'-P energy: -65.475 tors. eta vs tors. theta energy: -154.803 Dist. restrs. and SS energy: 14.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1888.783968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.783968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.574478 (E_RNA) where: Base-Base interactions energy: -1308.398 where: short stacking energy: -548.130 Base-Backbone interact. energy: 0.712 local terms energy: -609.889222 where: bonds (distance) C4'-P energy: -105.839 bonds (distance) P-C4' energy: -112.511 flat angles C4'-P-C4' energy: -140.649 flat angles P-C4'-P energy: -83.951 tors. eta vs tors. theta energy: -166.939 Dist. restrs. and SS energy: 28.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1825.398118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.398118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.861467 (E_RNA) where: Base-Base interactions energy: -1299.862 where: short stacking energy: -531.556 Base-Backbone interact. energy: -3.577 local terms energy: -537.422500 where: bonds (distance) C4'-P energy: -102.208 bonds (distance) P-C4' energy: -90.792 flat angles C4'-P-C4' energy: -121.910 flat angles P-C4'-P energy: -60.698 tors. eta vs tors. theta energy: -161.815 Dist. restrs. and SS energy: 15.463 (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: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1617.888015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.888015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.644345 (E_RNA) where: Base-Base interactions energy: -1122.519 where: short stacking energy: -464.858 Base-Backbone interact. energy: -3.905 local terms energy: -521.221200 where: bonds (distance) C4'-P energy: -103.562 bonds (distance) P-C4' energy: -81.792 flat angles C4'-P-C4' energy: -132.304 flat angles P-C4'-P energy: -85.489 tors. eta vs tors. theta energy: -118.074 Dist. restrs. and SS energy: 29.756 (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: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1451.195812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.195812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.505100 (E_RNA) where: Base-Base interactions energy: -1029.040 where: short stacking energy: -394.215 Base-Backbone interact. energy: -2.326 local terms energy: -446.138989 where: bonds (distance) C4'-P energy: -105.873 bonds (distance) P-C4' energy: -80.027 flat angles C4'-P-C4' energy: -124.356 flat angles P-C4'-P energy: -51.407 tors. eta vs tors. theta energy: -84.475 Dist. restrs. and SS energy: 26.309 (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: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1430.362296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.362296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.962732 (E_RNA) where: Base-Base interactions energy: -1003.842 where: short stacking energy: -415.848 Base-Backbone interact. energy: -4.214 local terms energy: -451.907443 where: bonds (distance) C4'-P energy: -99.472 bonds (distance) P-C4' energy: -83.924 flat angles C4'-P-C4' energy: -96.535 flat angles P-C4'-P energy: -61.081 tors. eta vs tors. theta energy: -110.896 Dist. restrs. and SS energy: 29.600 (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: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -2242.415927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.415927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.197750 (E_RNA) where: Base-Base interactions energy: -1589.248 where: short stacking energy: -629.579 Base-Backbone interact. energy: -1.888 local terms energy: -662.061975 where: bonds (distance) C4'-P energy: -119.268 bonds (distance) P-C4' energy: -122.857 flat angles C4'-P-C4' energy: -142.198 flat angles P-C4'-P energy: -90.348 tors. eta vs tors. theta energy: -187.390 Dist. restrs. and SS energy: 10.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -2175.773499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.773499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.356848 (E_RNA) where: Base-Base interactions energy: -1534.434 where: short stacking energy: -627.982 Base-Backbone interact. energy: -3.087 local terms energy: -651.835677 where: bonds (distance) C4'-P energy: -113.939 bonds (distance) P-C4' energy: -122.128 flat angles C4'-P-C4' energy: -145.347 flat angles P-C4'-P energy: -91.398 tors. eta vs tors. theta energy: -179.024 Dist. restrs. and SS energy: 13.583 (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: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -2101.565079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.565079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.271546 (E_RNA) where: Base-Base interactions energy: -1481.256 where: short stacking energy: -586.699 Base-Backbone interact. energy: -2.555 local terms energy: -631.460685 where: bonds (distance) C4'-P energy: -117.413 bonds (distance) P-C4' energy: -122.064 flat angles C4'-P-C4' energy: -132.612 flat angles P-C4'-P energy: -88.558 tors. eta vs tors. theta energy: -170.814 Dist. restrs. and SS energy: 13.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -2020.261108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.261108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.304366 (E_RNA) where: Base-Base interactions energy: -1416.234 where: short stacking energy: -568.498 Base-Backbone interact. energy: -1.480 local terms energy: -614.590746 where: bonds (distance) C4'-P energy: -99.582 bonds (distance) P-C4' energy: -115.422 flat angles C4'-P-C4' energy: -137.516 flat angles P-C4'-P energy: -90.893 tors. eta vs tors. theta energy: -171.178 Dist. restrs. and SS energy: 12.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1967.031587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.031587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.477698 (E_RNA) where: Base-Base interactions energy: -1404.410 where: short stacking energy: -575.457 Base-Backbone interact. energy: 5.999 local terms energy: -580.066740 where: bonds (distance) C4'-P energy: -115.878 bonds (distance) P-C4' energy: -90.994 flat angles C4'-P-C4' energy: -133.753 flat angles P-C4'-P energy: -81.232 tors. eta vs tors. theta energy: -158.209 Dist. restrs. and SS energy: 11.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1898.720652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.720652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.253838 (E_RNA) where: Base-Base interactions energy: -1329.091 where: short stacking energy: -526.264 Base-Backbone interact. energy: -0.490 local terms energy: -592.672105 where: bonds (distance) C4'-P energy: -110.178 bonds (distance) P-C4' energy: -109.897 flat angles C4'-P-C4' energy: -133.626 flat angles P-C4'-P energy: -79.654 tors. eta vs tors. theta energy: -159.318 Dist. restrs. and SS energy: 23.533 (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: 238 Temperature: 1.200000 Total energy: -1811.699983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.699983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.300037 (E_RNA) where: Base-Base interactions energy: -1299.021 where: short stacking energy: -520.674 Base-Backbone interact. energy: 0.351 local terms energy: -532.629617 where: bonds (distance) C4'-P energy: -72.761 bonds (distance) P-C4' energy: -113.978 flat angles C4'-P-C4' energy: -124.538 flat angles P-C4'-P energy: -72.808 tors. eta vs tors. theta energy: -148.544 Dist. restrs. and SS energy: 19.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1608.864602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.864602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.320034 (E_RNA) where: Base-Base interactions energy: -1142.983 where: short stacking energy: -454.285 Base-Backbone interact. energy: 1.975 local terms energy: -491.311769 where: bonds (distance) C4'-P energy: -88.822 bonds (distance) P-C4' energy: -97.627 flat angles C4'-P-C4' energy: -115.628 flat angles P-C4'-P energy: -71.084 tors. eta vs tors. theta energy: -118.150 Dist. restrs. and SS energy: 23.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1513.726490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.726490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.308381 (E_RNA) where: Base-Base interactions energy: -1029.681 where: short stacking energy: -400.046 Base-Backbone interact. energy: -3.965 local terms energy: -508.661669 where: bonds (distance) C4'-P energy: -97.754 bonds (distance) P-C4' energy: -109.677 flat angles C4'-P-C4' energy: -110.718 flat angles P-C4'-P energy: -75.346 tors. eta vs tors. theta energy: -115.167 Dist. restrs. and SS energy: 28.582 (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: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1439.167943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.167943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.962594 (E_RNA) where: Base-Base interactions energy: -1049.666 where: short stacking energy: -416.385 Base-Backbone interact. energy: -2.172 local terms energy: -406.124982 where: bonds (distance) C4'-P energy: -96.989 bonds (distance) P-C4' energy: -88.727 flat angles C4'-P-C4' energy: -89.218 flat angles P-C4'-P energy: -52.969 tors. eta vs tors. theta energy: -78.222 Dist. restrs. and SS energy: 18.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -2245.540617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.540617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.032161 (E_RNA) where: Base-Base interactions energy: -1572.877 where: short stacking energy: -638.565 Base-Backbone interact. energy: 0.579 local terms energy: -682.733998 where: bonds (distance) C4'-P energy: -132.715 bonds (distance) P-C4' energy: -128.720 flat angles C4'-P-C4' energy: -138.378 flat angles P-C4'-P energy: -99.361 tors. eta vs tors. theta energy: -183.560 Dist. restrs. and SS energy: 9.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -2165.291248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.291248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.272897 (E_RNA) where: Base-Base interactions energy: -1536.417 where: short stacking energy: -603.050 Base-Backbone interact. energy: -4.373 local terms energy: -637.482968 where: bonds (distance) C4'-P energy: -127.172 bonds (distance) P-C4' energy: -120.434 flat angles C4'-P-C4' energy: -119.721 flat angles P-C4'-P energy: -92.236 tors. eta vs tors. theta energy: -177.920 Dist. restrs. and SS energy: 12.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -2139.569660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.569660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.276336 (E_RNA) where: Base-Base interactions energy: -1478.462 where: short stacking energy: -608.716 Base-Backbone interact. energy: -4.397 local terms energy: -668.417073 where: bonds (distance) C4'-P energy: -118.644 bonds (distance) P-C4' energy: -128.744 flat angles C4'-P-C4' energy: -150.163 flat angles P-C4'-P energy: -96.255 tors. eta vs tors. theta energy: -174.611 Dist. restrs. and SS energy: 11.707 (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: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -2033.357211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.357211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.722473 (E_RNA) where: Base-Base interactions energy: -1434.702 where: short stacking energy: -577.529 Base-Backbone interact. energy: 2.612 local terms energy: -613.632766 where: bonds (distance) C4'-P energy: -117.213 bonds (distance) P-C4' energy: -127.514 flat angles C4'-P-C4' energy: -134.850 flat angles P-C4'-P energy: -75.132 tors. eta vs tors. theta energy: -158.923 Dist. restrs. and SS energy: 12.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1970.062183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.062183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.004379 (E_RNA) where: Base-Base interactions energy: -1403.008 where: short stacking energy: -606.536 Base-Backbone interact. energy: 2.879 local terms energy: -586.875473 where: bonds (distance) C4'-P energy: -112.138 bonds (distance) P-C4' energy: -98.854 flat angles C4'-P-C4' energy: -120.155 flat angles P-C4'-P energy: -80.468 tors. eta vs tors. theta energy: -175.260 Dist. restrs. and SS energy: 16.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1926.555428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.555428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.890420 (E_RNA) where: Base-Base interactions energy: -1391.315 where: short stacking energy: -575.878 Base-Backbone interact. energy: -3.595 local terms energy: -557.980075 where: bonds (distance) C4'-P energy: -100.892 bonds (distance) P-C4' energy: -95.686 flat angles C4'-P-C4' energy: -122.394 flat angles P-C4'-P energy: -70.753 tors. eta vs tors. theta energy: -168.255 Dist. restrs. and SS energy: 26.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1802.013641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.013641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.228038 (E_RNA) where: Base-Base interactions energy: -1279.249 where: short stacking energy: -537.601 Base-Backbone interact. energy: 1.837 local terms energy: -548.815945 where: bonds (distance) C4'-P energy: -115.495 bonds (distance) P-C4' energy: -104.151 flat angles C4'-P-C4' energy: -126.669 flat angles P-C4'-P energy: -67.224 tors. eta vs tors. theta energy: -135.278 Dist. restrs. and SS energy: 24.214 (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: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1604.154720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.154720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.810265 (E_RNA) where: Base-Base interactions energy: -1141.526 where: short stacking energy: -466.545 Base-Backbone interact. energy: 1.058 local terms energy: -488.342007 where: bonds (distance) C4'-P energy: -67.424 bonds (distance) P-C4' energy: -98.098 flat angles C4'-P-C4' energy: -118.082 flat angles P-C4'-P energy: -69.141 tors. eta vs tors. theta energy: -135.598 Dist. restrs. and SS energy: 24.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1517.778961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.778961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.122830 (E_RNA) where: Base-Base interactions energy: -1065.309 where: short stacking energy: -414.418 Base-Backbone interact. energy: 3.009 local terms energy: -469.822506 where: bonds (distance) C4'-P energy: -104.671 bonds (distance) P-C4' energy: -106.056 flat angles C4'-P-C4' energy: -95.802 flat angles P-C4'-P energy: -63.871 tors. eta vs tors. theta energy: -99.423 Dist. restrs. and SS energy: 14.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1427.269640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.269640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.559196 (E_RNA) where: Base-Base interactions energy: -1037.629 where: short stacking energy: -399.532 Base-Backbone interact. energy: 2.533 local terms energy: -415.462850 where: bonds (distance) C4'-P energy: -101.208 bonds (distance) P-C4' energy: -96.584 flat angles C4'-P-C4' energy: -100.395 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -79.426 Dist. restrs. and SS energy: 23.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -2241.082660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.082660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.176469 (E_RNA) where: Base-Base interactions energy: -1592.483 where: short stacking energy: -622.130 Base-Backbone interact. energy: -1.560 local terms energy: -656.133202 where: bonds (distance) C4'-P energy: -120.078 bonds (distance) P-C4' energy: -125.248 flat angles C4'-P-C4' energy: -138.830 flat angles P-C4'-P energy: -93.131 tors. eta vs tors. theta energy: -178.846 Dist. restrs. and SS energy: 9.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -2147.428079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.428079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.177729 (E_RNA) where: Base-Base interactions energy: -1504.402 where: short stacking energy: -620.883 Base-Backbone interact. energy: -3.606 local terms energy: -655.169557 where: bonds (distance) C4'-P energy: -114.808 bonds (distance) P-C4' energy: -125.646 flat angles C4'-P-C4' energy: -139.684 flat angles P-C4'-P energy: -88.235 tors. eta vs tors. theta energy: -186.797 Dist. restrs. and SS energy: 15.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -2081.766225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.766225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.050043 (E_RNA) where: Base-Base interactions energy: -1471.000 where: short stacking energy: -589.173 Base-Backbone interact. energy: 6.742 local terms energy: -628.792249 where: bonds (distance) C4'-P energy: -119.829 bonds (distance) P-C4' energy: -126.102 flat angles C4'-P-C4' energy: -137.021 flat angles P-C4'-P energy: -81.149 tors. eta vs tors. theta energy: -164.693 Dist. restrs. and SS energy: 11.284 (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: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -2073.956782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.956782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.034762 (E_RNA) where: Base-Base interactions energy: -1469.455 where: short stacking energy: -590.038 Base-Backbone interact. energy: -3.252 local terms energy: -616.327847 where: bonds (distance) C4'-P energy: -123.100 bonds (distance) P-C4' energy: -114.205 flat angles C4'-P-C4' energy: -130.157 flat angles P-C4'-P energy: -82.687 tors. eta vs tors. theta energy: -166.179 Dist. restrs. and SS energy: 15.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1984.117770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.117770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.747820 (E_RNA) where: Base-Base interactions energy: -1380.835 where: short stacking energy: -555.311 Base-Backbone interact. energy: -3.473 local terms energy: -614.439431 where: bonds (distance) C4'-P energy: -128.396 bonds (distance) P-C4' energy: -101.932 flat angles C4'-P-C4' energy: -135.483 flat angles P-C4'-P energy: -85.359 tors. eta vs tors. theta energy: -163.269 Dist. restrs. and SS energy: 14.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1890.622937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.622937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.411226 (E_RNA) where: Base-Base interactions energy: -1335.282 where: short stacking energy: -546.899 Base-Backbone interact. energy: 1.042 local terms energy: -589.171250 where: bonds (distance) C4'-P energy: -100.922 bonds (distance) P-C4' energy: -105.800 flat angles C4'-P-C4' energy: -132.974 flat angles P-C4'-P energy: -93.096 tors. eta vs tors. theta energy: -156.379 Dist. restrs. and SS energy: 32.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1837.938369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.938369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.774214 (E_RNA) where: Base-Base interactions energy: -1293.410 where: short stacking energy: -531.025 Base-Backbone interact. energy: 1.538 local terms energy: -572.902091 where: bonds (distance) C4'-P energy: -106.373 bonds (distance) P-C4' energy: -100.904 flat angles C4'-P-C4' energy: -121.064 flat angles P-C4'-P energy: -71.059 tors. eta vs tors. theta energy: -173.502 Dist. restrs. and SS energy: 26.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1573.425346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.425346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.922878 (E_RNA) where: Base-Base interactions energy: -1122.623 where: short stacking energy: -449.242 Base-Backbone interact. energy: -3.989 local terms energy: -475.311580 where: bonds (distance) C4'-P energy: -83.945 bonds (distance) P-C4' energy: -100.793 flat angles C4'-P-C4' energy: -110.515 flat angles P-C4'-P energy: -62.142 tors. eta vs tors. theta energy: -117.917 Dist. restrs. and SS energy: 28.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1475.940531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.940531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.403126 (E_RNA) where: Base-Base interactions energy: -1034.425 where: short stacking energy: -384.649 Base-Backbone interact. energy: -2.189 local terms energy: -455.789119 where: bonds (distance) C4'-P energy: -96.998 bonds (distance) P-C4' energy: -104.657 flat angles C4'-P-C4' energy: -108.003 flat angles P-C4'-P energy: -40.224 tors. eta vs tors. theta energy: -105.907 Dist. restrs. and SS energy: 16.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1373.155368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.155368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.697896 (E_RNA) where: Base-Base interactions energy: -952.775 where: short stacking energy: -389.892 Base-Backbone interact. energy: 0.751 local terms energy: -449.673773 where: bonds (distance) C4'-P energy: -71.042 bonds (distance) P-C4' energy: -113.181 flat angles C4'-P-C4' energy: -112.266 flat angles P-C4'-P energy: -66.240 tors. eta vs tors. theta energy: -86.945 Dist. restrs. and SS energy: 28.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -2251.982990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.982990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.907943 (E_RNA) where: Base-Base interactions energy: -1592.962 where: short stacking energy: -644.925 Base-Backbone interact. energy: 0.440 local terms energy: -672.385895 where: bonds (distance) C4'-P energy: -130.863 bonds (distance) P-C4' energy: -136.828 flat angles C4'-P-C4' energy: -138.733 flat angles P-C4'-P energy: -88.385 tors. eta vs tors. theta energy: -177.577 Dist. restrs. and SS energy: 12.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -2142.554205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.554205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.132058 (E_RNA) where: Base-Base interactions energy: -1491.832 where: short stacking energy: -621.000 Base-Backbone interact. energy: -2.880 local terms energy: -659.420675 where: bonds (distance) C4'-P energy: -120.129 bonds (distance) P-C4' energy: -130.245 flat angles C4'-P-C4' energy: -149.399 flat angles P-C4'-P energy: -81.319 tors. eta vs tors. theta energy: -178.328 Dist. restrs. and SS energy: 11.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -2088.141924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.141924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.834900 (E_RNA) where: Base-Base interactions energy: -1464.865 where: short stacking energy: -576.264 Base-Backbone interact. energy: -2.971 local terms energy: -632.998824 where: bonds (distance) C4'-P energy: -116.009 bonds (distance) P-C4' energy: -131.869 flat angles C4'-P-C4' energy: -137.335 flat angles P-C4'-P energy: -80.617 tors. eta vs tors. theta energy: -167.169 Dist. restrs. and SS energy: 12.693 (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: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -2065.740770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.740770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.792582 (E_RNA) where: Base-Base interactions energy: -1465.136 where: short stacking energy: -583.054 Base-Backbone interact. energy: -4.054 local terms energy: -610.602775 where: bonds (distance) C4'-P energy: -108.080 bonds (distance) P-C4' energy: -111.490 flat angles C4'-P-C4' energy: -127.805 flat angles P-C4'-P energy: -89.534 tors. eta vs tors. theta energy: -173.693 Dist. restrs. and SS energy: 14.052 (S_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: 241 Temperature: 1.100000 Total energy: -1946.760529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.760529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.633715 (E_RNA) where: Base-Base interactions energy: -1356.913 where: short stacking energy: -570.848 Base-Backbone interact. energy: -0.538 local terms energy: -602.183208 where: bonds (distance) C4'-P energy: -117.120 bonds (distance) P-C4' energy: -98.181 flat angles C4'-P-C4' energy: -129.410 flat angles P-C4'-P energy: -87.032 tors. eta vs tors. theta energy: -170.440 Dist. restrs. and SS energy: 12.873 (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: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1853.555723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.555723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.738544 (E_RNA) where: Base-Base interactions energy: -1288.839 where: short stacking energy: -520.729 Base-Backbone interact. energy: -6.145 local terms energy: -575.754326 where: bonds (distance) C4'-P energy: -105.317 bonds (distance) P-C4' energy: -123.759 flat angles C4'-P-C4' energy: -127.235 flat angles P-C4'-P energy: -74.575 tors. eta vs tors. theta energy: -144.868 Dist. restrs. and SS energy: 17.183 (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: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1866.313728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.313728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.134200 (E_RNA) where: Base-Base interactions energy: -1316.132 where: short stacking energy: -514.192 Base-Backbone interact. energy: -7.407 local terms energy: -579.595113 where: bonds (distance) C4'-P energy: -123.616 bonds (distance) P-C4' energy: -99.856 flat angles C4'-P-C4' energy: -128.944 flat angles P-C4'-P energy: -84.716 tors. eta vs tors. theta energy: -142.463 Dist. restrs. and SS energy: 36.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1610.168666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.168666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.434121 (E_RNA) where: Base-Base interactions energy: -1115.735 where: short stacking energy: -468.939 Base-Backbone interact. energy: -2.344 local terms energy: -516.354900 where: bonds (distance) C4'-P energy: -103.668 bonds (distance) P-C4' energy: -114.288 flat angles C4'-P-C4' energy: -111.311 flat angles P-C4'-P energy: -68.880 tors. eta vs tors. theta energy: -118.207 Dist. restrs. and SS energy: 24.265 (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: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1477.242579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.242579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.415913 (E_RNA) where: Base-Base interactions energy: -1003.449 where: short stacking energy: -404.054 Base-Backbone interact. energy: -0.744 local terms energy: -510.223331 where: bonds (distance) C4'-P energy: -104.477 bonds (distance) P-C4' energy: -98.696 flat angles C4'-P-C4' energy: -108.197 flat angles P-C4'-P energy: -84.481 tors. eta vs tors. theta energy: -114.372 Dist. restrs. and SS energy: 37.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1404.259768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.259768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.049052 (E_RNA) where: Base-Base interactions energy: -978.211 where: short stacking energy: -390.181 Base-Backbone interact. energy: -1.759 local terms energy: -450.078785 where: bonds (distance) C4'-P energy: -98.992 bonds (distance) P-C4' energy: -95.682 flat angles C4'-P-C4' energy: -97.833 flat angles P-C4'-P energy: -57.155 tors. eta vs tors. theta energy: -100.416 Dist. restrs. and SS energy: 25.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -2230.519644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.519644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.202437 (E_RNA) where: Base-Base interactions energy: -1581.724 where: short stacking energy: -643.330 Base-Backbone interact. energy: -1.599 local terms energy: -662.878777 where: bonds (distance) C4'-P energy: -131.226 bonds (distance) P-C4' energy: -109.195 flat angles C4'-P-C4' energy: -146.750 flat angles P-C4'-P energy: -94.405 tors. eta vs tors. theta energy: -181.303 Dist. restrs. and SS energy: 15.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -2136.754364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.754364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.579251 (E_RNA) where: Base-Base interactions energy: -1485.182 where: short stacking energy: -604.683 Base-Backbone interact. energy: 3.075 local terms energy: -667.471829 where: bonds (distance) C4'-P energy: -124.368 bonds (distance) P-C4' energy: -127.949 flat angles C4'-P-C4' energy: -138.391 flat angles P-C4'-P energy: -103.657 tors. eta vs tors. theta energy: -173.107 Dist. restrs. and SS energy: 12.825 (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: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -2102.352789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.352789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.355028 (E_RNA) where: Base-Base interactions energy: -1469.395 where: short stacking energy: -590.802 Base-Backbone interact. energy: -2.382 local terms energy: -644.578121 where: bonds (distance) C4'-P energy: -122.208 bonds (distance) P-C4' energy: -123.383 flat angles C4'-P-C4' energy: -140.686 flat angles P-C4'-P energy: -96.945 tors. eta vs tors. theta energy: -161.356 Dist. restrs. and SS energy: 14.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -2077.877997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.877997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.583813 (E_RNA) where: Base-Base interactions energy: -1466.781 where: short stacking energy: -594.227 Base-Backbone interact. energy: -4.351 local terms energy: -624.451224 where: bonds (distance) C4'-P energy: -107.743 bonds (distance) P-C4' energy: -127.618 flat angles C4'-P-C4' energy: -132.862 flat angles P-C4'-P energy: -82.812 tors. eta vs tors. theta energy: -173.416 Dist. restrs. and SS energy: 17.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1956.481143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.481143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.881717 (E_RNA) where: Base-Base interactions energy: -1355.232 where: short stacking energy: -554.484 Base-Backbone interact. energy: -3.753 local terms energy: -610.896611 where: bonds (distance) C4'-P energy: -103.258 bonds (distance) P-C4' energy: -107.634 flat angles C4'-P-C4' energy: -130.530 flat angles P-C4'-P energy: -99.078 tors. eta vs tors. theta energy: -170.398 Dist. restrs. and SS energy: 13.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1866.257737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.257737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.842403 (E_RNA) where: Base-Base interactions energy: -1301.505 where: short stacking energy: -535.826 Base-Backbone interact. energy: -4.315 local terms energy: -581.022808 where: bonds (distance) C4'-P energy: -119.267 bonds (distance) P-C4' energy: -108.108 flat angles C4'-P-C4' energy: -126.771 flat angles P-C4'-P energy: -75.323 tors. eta vs tors. theta energy: -151.554 Dist. restrs. and SS energy: 20.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1789.046958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.046958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.624392 (E_RNA) where: Base-Base interactions energy: -1273.741 where: short stacking energy: -522.394 Base-Backbone interact. energy: -5.154 local terms energy: -541.729284 where: bonds (distance) C4'-P energy: -88.060 bonds (distance) P-C4' energy: -117.267 flat angles C4'-P-C4' energy: -117.038 flat angles P-C4'-P energy: -77.017 tors. eta vs tors. theta energy: -142.347 Dist. restrs. and SS energy: 31.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1586.956277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.956277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.546270 (E_RNA) where: Base-Base interactions energy: -1134.859 where: short stacking energy: -457.019 Base-Backbone interact. energy: 1.320 local terms energy: -477.006735 where: bonds (distance) C4'-P energy: -105.336 bonds (distance) P-C4' energy: -95.606 flat angles C4'-P-C4' energy: -98.162 flat angles P-C4'-P energy: -66.314 tors. eta vs tors. theta energy: -111.588 Dist. restrs. and SS energy: 23.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1467.728408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.728408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.709206 (E_RNA) where: Base-Base interactions energy: -1043.913 where: short stacking energy: -403.243 Base-Backbone interact. energy: 0.279 local terms energy: -449.075084 where: bonds (distance) C4'-P energy: -88.225 bonds (distance) P-C4' energy: -92.547 flat angles C4'-P-C4' energy: -107.223 flat angles P-C4'-P energy: -69.631 tors. eta vs tors. theta energy: -91.449 Dist. restrs. and SS energy: 24.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1419.378674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.378674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.421308 (E_RNA) where: Base-Base interactions energy: -1014.702 where: short stacking energy: -406.730 Base-Backbone interact. energy: 7.881 local terms energy: -434.600536 where: bonds (distance) C4'-P energy: -87.993 bonds (distance) P-C4' energy: -86.119 flat angles C4'-P-C4' energy: -94.696 flat angles P-C4'-P energy: -63.269 tors. eta vs tors. theta energy: -102.523 Dist. restrs. and SS energy: 22.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -2242.589953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.589953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.701481 (E_RNA) where: Base-Base interactions energy: -1595.572 where: short stacking energy: -630.648 Base-Backbone interact. energy: 1.094 local terms energy: -659.223556 where: bonds (distance) C4'-P energy: -123.725 bonds (distance) P-C4' energy: -119.846 flat angles C4'-P-C4' energy: -143.114 flat angles P-C4'-P energy: -94.571 tors. eta vs tors. theta energy: -177.968 Dist. restrs. and SS energy: 11.112 (S_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: -2146.644335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.644335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.825692 (E_RNA) where: Base-Base interactions energy: -1513.952 where: short stacking energy: -614.055 Base-Backbone interact. energy: -0.219 local terms energy: -643.655279 where: bonds (distance) C4'-P energy: -129.475 bonds (distance) P-C4' energy: -136.800 flat angles C4'-P-C4' energy: -125.406 flat angles P-C4'-P energy: -80.614 tors. eta vs tors. theta energy: -171.360 Dist. restrs. and SS energy: 11.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -2072.460438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.460438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.763737 (E_RNA) where: Base-Base interactions energy: -1447.711 where: short stacking energy: -591.029 Base-Backbone interact. energy: -1.453 local terms energy: -636.599087 where: bonds (distance) C4'-P energy: -111.295 bonds (distance) P-C4' energy: -123.171 flat angles C4'-P-C4' energy: -136.971 flat angles P-C4'-P energy: -89.554 tors. eta vs tors. theta energy: -175.609 Dist. restrs. and SS energy: 13.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -2084.598818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.598818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.827710 (E_RNA) where: Base-Base interactions energy: -1473.722 where: short stacking energy: -602.387 Base-Backbone interact. energy: -1.959 local terms energy: -625.146402 where: bonds (distance) C4'-P energy: -98.512 bonds (distance) P-C4' energy: -122.618 flat angles C4'-P-C4' energy: -134.862 flat angles P-C4'-P energy: -93.269 tors. eta vs tors. theta energy: -175.885 Dist. restrs. and SS energy: 16.229 (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: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1969.572056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.572056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.626366 (E_RNA) where: Base-Base interactions energy: -1379.473 where: short stacking energy: -550.238 Base-Backbone interact. energy: 1.778 local terms energy: -607.931663 where: bonds (distance) C4'-P energy: -117.166 bonds (distance) P-C4' energy: -113.221 flat angles C4'-P-C4' energy: -133.025 flat angles P-C4'-P energy: -88.575 tors. eta vs tors. theta energy: -155.945 Dist. restrs. and SS energy: 16.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1904.207164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.207164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.376136 (E_RNA) where: Base-Base interactions energy: -1319.439 where: short stacking energy: -537.066 Base-Backbone interact. energy: -1.426 local terms energy: -598.511667 where: bonds (distance) C4'-P energy: -124.030 bonds (distance) P-C4' energy: -123.790 flat angles C4'-P-C4' energy: -125.715 flat angles P-C4'-P energy: -75.751 tors. eta vs tors. theta energy: -149.227 Dist. restrs. and SS energy: 15.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1844.650147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.650147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.029510 (E_RNA) where: Base-Base interactions energy: -1314.823 where: short stacking energy: -521.338 Base-Backbone interact. energy: -2.330 local terms energy: -569.877326 where: bonds (distance) C4'-P energy: -115.745 bonds (distance) P-C4' energy: -111.982 flat angles C4'-P-C4' energy: -116.149 flat angles P-C4'-P energy: -78.620 tors. eta vs tors. theta energy: -147.381 Dist. restrs. and SS energy: 42.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1600.042380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.042380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.698534 (E_RNA) where: Base-Base interactions energy: -1112.104 where: short stacking energy: -467.382 Base-Backbone interact. energy: -4.603 local terms energy: -515.991512 where: bonds (distance) C4'-P energy: -95.931 bonds (distance) P-C4' energy: -106.849 flat angles C4'-P-C4' energy: -118.442 flat angles P-C4'-P energy: -67.839 tors. eta vs tors. theta energy: -126.931 Dist. restrs. and SS energy: 32.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1463.532079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.532079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.879435 (E_RNA) where: Base-Base interactions energy: -1044.819 where: short stacking energy: -398.946 Base-Backbone interact. energy: 10.078 local terms energy: -448.138367 where: bonds (distance) C4'-P energy: -97.532 bonds (distance) P-C4' energy: -106.233 flat angles C4'-P-C4' energy: -101.998 flat angles P-C4'-P energy: -51.573 tors. eta vs tors. theta energy: -90.802 Dist. restrs. and SS energy: 19.347 (S_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: 243 Temperature: 1.350000 Total energy: -1385.905941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.905941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.036633 (E_RNA) where: Base-Base interactions energy: -971.779 where: short stacking energy: -404.966 Base-Backbone interact. energy: 5.630 local terms energy: -447.887696 where: bonds (distance) C4'-P energy: -72.994 bonds (distance) P-C4' energy: -106.706 flat angles C4'-P-C4' energy: -105.143 flat angles P-C4'-P energy: -67.147 tors. eta vs tors. theta energy: -95.898 Dist. restrs. and SS energy: 28.131 (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: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -2259.141993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.141993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.592295 (E_RNA) where: Base-Base interactions energy: -1590.247 where: short stacking energy: -644.306 Base-Backbone interact. energy: -3.777 local terms energy: -674.567800 where: bonds (distance) C4'-P energy: -119.249 bonds (distance) P-C4' energy: -128.135 flat angles C4'-P-C4' energy: -141.071 flat angles P-C4'-P energy: -95.598 tors. eta vs tors. theta energy: -190.515 Dist. restrs. and SS energy: 9.450 (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: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -2196.275264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.275264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.615916 (E_RNA) where: Base-Base interactions energy: -1546.478 where: short stacking energy: -638.271 Base-Backbone interact. energy: -0.754 local terms energy: -660.383640 where: bonds (distance) C4'-P energy: -114.282 bonds (distance) P-C4' energy: -121.551 flat angles C4'-P-C4' energy: -139.907 flat angles P-C4'-P energy: -95.452 tors. eta vs tors. theta energy: -189.192 Dist. restrs. and SS energy: 11.341 (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: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -2142.498973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.498973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.978580 (E_RNA) where: Base-Base interactions energy: -1505.743 where: short stacking energy: -609.327 Base-Backbone interact. energy: -3.622 local terms energy: -649.613649 where: bonds (distance) C4'-P energy: -124.188 bonds (distance) P-C4' energy: -131.225 flat angles C4'-P-C4' energy: -137.962 flat angles P-C4'-P energy: -85.321 tors. eta vs tors. theta energy: -170.918 Dist. restrs. and SS energy: 16.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -2015.117942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.117942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.013516 (E_RNA) where: Base-Base interactions energy: -1400.082 where: short stacking energy: -570.572 Base-Backbone interact. energy: -0.744 local terms energy: -629.187080 where: bonds (distance) C4'-P energy: -123.840 bonds (distance) P-C4' energy: -118.836 flat angles C4'-P-C4' energy: -133.654 flat angles P-C4'-P energy: -87.745 tors. eta vs tors. theta energy: -165.113 Dist. restrs. and SS energy: 14.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1949.803989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.803989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.111336 (E_RNA) where: Base-Base interactions energy: -1355.060 where: short stacking energy: -555.890 Base-Backbone interact. energy: -5.028 local terms energy: -609.023056 where: bonds (distance) C4'-P energy: -113.214 bonds (distance) P-C4' energy: -119.782 flat angles C4'-P-C4' energy: -133.242 flat angles P-C4'-P energy: -73.015 tors. eta vs tors. theta energy: -169.770 Dist. restrs. and SS energy: 19.307 (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: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1933.383289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.383289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.367660 (E_RNA) where: Base-Base interactions energy: -1357.791 where: short stacking energy: -566.606 Base-Backbone interact. energy: -3.040 local terms energy: -589.536419 where: bonds (distance) C4'-P energy: -102.477 bonds (distance) P-C4' energy: -107.424 flat angles C4'-P-C4' energy: -132.206 flat angles P-C4'-P energy: -86.303 tors. eta vs tors. theta energy: -161.126 Dist. restrs. and SS energy: 16.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1805.412052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.412052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.636965 (E_RNA) where: Base-Base interactions energy: -1275.725 where: short stacking energy: -513.770 Base-Backbone interact. energy: 3.458 local terms energy: -554.370439 where: bonds (distance) C4'-P energy: -114.171 bonds (distance) P-C4' energy: -96.246 flat angles C4'-P-C4' energy: -125.542 flat angles P-C4'-P energy: -72.695 tors. eta vs tors. theta energy: -145.718 Dist. restrs. and SS energy: 21.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1655.466899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.466899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.007422 (E_RNA) where: Base-Base interactions energy: -1160.293 where: short stacking energy: -480.837 Base-Backbone interact. energy: -2.094 local terms energy: -515.620372 where: bonds (distance) C4'-P energy: -98.773 bonds (distance) P-C4' energy: -110.803 flat angles C4'-P-C4' energy: -115.834 flat angles P-C4'-P energy: -54.094 tors. eta vs tors. theta energy: -136.117 Dist. restrs. and SS energy: 22.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1447.007273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.007273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.198075 (E_RNA) where: Base-Base interactions energy: -1000.097 where: short stacking energy: -414.836 Base-Backbone interact. energy: -0.896 local terms energy: -482.204700 where: bonds (distance) C4'-P energy: -93.673 bonds (distance) P-C4' energy: -102.987 flat angles C4'-P-C4' energy: -125.803 flat angles P-C4'-P energy: -71.129 tors. eta vs tors. theta energy: -88.613 Dist. restrs. and SS energy: 36.191 (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: 244 Temperature: 1.350000 Total energy: -1417.516388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.516388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.634789 (E_RNA) where: Base-Base interactions energy: -985.580 where: short stacking energy: -411.196 Base-Backbone interact. energy: -3.607 local terms energy: -449.447382 where: bonds (distance) C4'-P energy: -102.348 bonds (distance) P-C4' energy: -108.295 flat angles C4'-P-C4' energy: -96.606 flat angles P-C4'-P energy: -50.572 tors. eta vs tors. theta energy: -91.626 Dist. restrs. and SS energy: 21.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -2243.506020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.506020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.440539 (E_RNA) where: Base-Base interactions energy: -1591.548 where: short stacking energy: -644.292 Base-Backbone interact. energy: -3.489 local terms energy: -660.403225 where: bonds (distance) C4'-P energy: -121.080 bonds (distance) P-C4' energy: -114.717 flat angles C4'-P-C4' energy: -149.055 flat angles P-C4'-P energy: -104.886 tors. eta vs tors. theta energy: -170.665 Dist. restrs. and SS energy: 11.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -2197.824248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.824248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.096438 (E_RNA) where: Base-Base interactions energy: -1555.809 where: short stacking energy: -601.328 Base-Backbone interact. energy: -0.381 local terms energy: -659.906734 where: bonds (distance) C4'-P energy: -114.408 bonds (distance) P-C4' energy: -117.330 flat angles C4'-P-C4' energy: -145.589 flat angles P-C4'-P energy: -98.332 tors. eta vs tors. theta energy: -184.247 Dist. restrs. and SS energy: 18.272 (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: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -2124.081755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.081755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.769281 (E_RNA) where: Base-Base interactions energy: -1485.694 where: short stacking energy: -599.957 Base-Backbone interact. energy: 0.376 local terms energy: -650.451350 where: bonds (distance) C4'-P energy: -116.465 bonds (distance) P-C4' energy: -134.691 flat angles C4'-P-C4' energy: -124.506 flat angles P-C4'-P energy: -102.108 tors. eta vs tors. theta energy: -172.681 Dist. restrs. and SS energy: 11.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -2034.133810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.133810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.624522 (E_RNA) where: Base-Base interactions energy: -1440.844 where: short stacking energy: -578.237 Base-Backbone interact. energy: -2.004 local terms energy: -605.776035 where: bonds (distance) C4'-P energy: -107.535 bonds (distance) P-C4' energy: -108.593 flat angles C4'-P-C4' energy: -137.539 flat angles P-C4'-P energy: -79.856 tors. eta vs tors. theta energy: -172.252 Dist. restrs. and SS energy: 14.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -2009.931194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.931194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.771702 (E_RNA) where: Base-Base interactions energy: -1406.436 where: short stacking energy: -585.358 Base-Backbone interact. energy: 1.446 local terms energy: -619.781350 where: bonds (distance) C4'-P energy: -104.639 bonds (distance) P-C4' energy: -121.882 flat angles C4'-P-C4' energy: -126.314 flat angles P-C4'-P energy: -93.102 tors. eta vs tors. theta energy: -173.844 Dist. restrs. and SS energy: 14.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1866.445262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.445262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.313852 (E_RNA) where: Base-Base interactions energy: -1315.136 where: short stacking energy: -524.152 Base-Backbone interact. energy: 0.557 local terms energy: -569.735393 where: bonds (distance) C4'-P energy: -99.725 bonds (distance) P-C4' energy: -107.405 flat angles C4'-P-C4' energy: -125.175 flat angles P-C4'-P energy: -84.536 tors. eta vs tors. theta energy: -152.894 Dist. restrs. and SS energy: 17.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1812.397959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.397959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.540383 (E_RNA) where: Base-Base interactions energy: -1298.689 where: short stacking energy: -544.203 Base-Backbone interact. energy: 1.050 local terms energy: -549.900856 where: bonds (distance) C4'-P energy: -97.497 bonds (distance) P-C4' energy: -116.864 flat angles C4'-P-C4' energy: -117.785 flat angles P-C4'-P energy: -70.742 tors. eta vs tors. theta energy: -147.013 Dist. restrs. and SS energy: 35.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1638.433531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.433531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.536896 (E_RNA) where: Base-Base interactions energy: -1161.676 where: short stacking energy: -479.006 Base-Backbone interact. energy: -1.323 local terms energy: -499.537984 where: bonds (distance) C4'-P energy: -78.827 bonds (distance) P-C4' energy: -107.171 flat angles C4'-P-C4' energy: -112.926 flat angles P-C4'-P energy: -75.316 tors. eta vs tors. theta energy: -125.298 Dist. restrs. and SS energy: 24.103 (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: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1463.371899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.371899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.510543 (E_RNA) where: Base-Base interactions energy: -1060.886 where: short stacking energy: -424.265 Base-Backbone interact. energy: 1.057 local terms energy: -421.681265 where: bonds (distance) C4'-P energy: -78.530 bonds (distance) P-C4' energy: -87.803 flat angles C4'-P-C4' energy: -99.984 flat angles P-C4'-P energy: -58.108 tors. eta vs tors. theta energy: -97.256 Dist. restrs. and SS energy: 18.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1359.345858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.345858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.528338 (E_RNA) where: Base-Base interactions energy: -957.337 where: short stacking energy: -390.628 Base-Backbone interact. energy: 2.796 local terms energy: -434.987414 where: bonds (distance) C4'-P energy: -93.709 bonds (distance) P-C4' energy: -90.045 flat angles C4'-P-C4' energy: -118.334 flat angles P-C4'-P energy: -44.934 tors. eta vs tors. theta energy: -87.965 Dist. restrs. and SS energy: 30.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -2254.414826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.414826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.935340 (E_RNA) where: Base-Base interactions energy: -1584.611 where: short stacking energy: -628.189 Base-Backbone interact. energy: -2.227 local terms energy: -683.096753 where: bonds (distance) C4'-P energy: -139.294 bonds (distance) P-C4' energy: -108.275 flat angles C4'-P-C4' energy: -129.800 flat angles P-C4'-P energy: -101.811 tors. eta vs tors. theta energy: -203.916 Dist. restrs. and SS energy: 15.521 (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: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -2191.808283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.808283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.226913 (E_RNA) where: Base-Base interactions energy: -1543.967 where: short stacking energy: -639.985 Base-Backbone interact. energy: -3.567 local terms energy: -655.693687 where: bonds (distance) C4'-P energy: -134.674 bonds (distance) P-C4' energy: -125.853 flat angles C4'-P-C4' energy: -139.349 flat angles P-C4'-P energy: -82.210 tors. eta vs tors. theta energy: -173.607 Dist. restrs. and SS energy: 11.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -2128.283199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.283199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.414659 (E_RNA) where: Base-Base interactions energy: -1486.165 where: short stacking energy: -592.249 Base-Backbone interact. energy: -1.553 local terms energy: -653.697071 where: bonds (distance) C4'-P energy: -123.348 bonds (distance) P-C4' energy: -129.065 flat angles C4'-P-C4' energy: -141.132 flat angles P-C4'-P energy: -97.978 tors. eta vs tors. theta energy: -162.174 Dist. restrs. and SS energy: 13.131 (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: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -2000.471110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.471110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.418628 (E_RNA) where: Base-Base interactions energy: -1385.039 where: short stacking energy: -565.010 Base-Backbone interact. energy: -3.038 local terms energy: -622.341530 where: bonds (distance) C4'-P energy: -99.195 bonds (distance) P-C4' energy: -116.106 flat angles C4'-P-C4' energy: -150.734 flat angles P-C4'-P energy: -97.547 tors. eta vs tors. theta energy: -158.759 Dist. restrs. and SS energy: 9.948 (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: 246 Temperature: 1.100000 Total energy: -1971.832987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.832987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.124530 (E_RNA) where: Base-Base interactions energy: -1383.163 where: short stacking energy: -592.397 Base-Backbone interact. energy: -1.005 local terms energy: -603.957242 where: bonds (distance) C4'-P energy: -86.382 bonds (distance) P-C4' energy: -114.402 flat angles C4'-P-C4' energy: -135.756 flat angles P-C4'-P energy: -96.135 tors. eta vs tors. theta energy: -171.282 Dist. restrs. and SS energy: 16.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1903.709667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.709667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.304906 (E_RNA) where: Base-Base interactions energy: -1333.642 where: short stacking energy: -519.063 Base-Backbone interact. energy: 0.200 local terms energy: -595.863078 where: bonds (distance) C4'-P energy: -115.661 bonds (distance) P-C4' energy: -124.263 flat angles C4'-P-C4' energy: -124.024 flat angles P-C4'-P energy: -79.527 tors. eta vs tors. theta energy: -152.387 Dist. restrs. and SS energy: 25.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1771.720517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.720517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.331010 (E_RNA) where: Base-Base interactions energy: -1253.451 where: short stacking energy: -477.996 Base-Backbone interact. energy: -3.313 local terms energy: -532.567095 where: bonds (distance) C4'-P energy: -99.302 bonds (distance) P-C4' energy: -115.305 flat angles C4'-P-C4' energy: -108.950 flat angles P-C4'-P energy: -77.935 tors. eta vs tors. theta energy: -131.076 Dist. restrs. and SS energy: 17.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1668.210518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.210518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.820358 (E_RNA) where: Base-Base interactions energy: -1183.632 where: short stacking energy: -486.040 Base-Backbone interact. energy: -2.677 local terms energy: -512.510951 where: bonds (distance) C4'-P energy: -97.074 bonds (distance) P-C4' energy: -99.339 flat angles C4'-P-C4' energy: -99.975 flat angles P-C4'-P energy: -73.021 tors. eta vs tors. theta energy: -143.102 Dist. restrs. and SS energy: 30.610 (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: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1453.508062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.508062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.007593 (E_RNA) where: Base-Base interactions energy: -1029.364 where: short stacking energy: -419.446 Base-Backbone interact. energy: -1.361 local terms energy: -437.282378 where: bonds (distance) C4'-P energy: -91.582 bonds (distance) P-C4' energy: -93.541 flat angles C4'-P-C4' energy: -101.096 flat angles P-C4'-P energy: -48.315 tors. eta vs tors. theta energy: -102.750 Dist. restrs. and SS energy: 14.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1389.825817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.825817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.887101 (E_RNA) where: Base-Base interactions energy: -989.616 where: short stacking energy: -414.543 Base-Backbone interact. energy: 2.515 local terms energy: -434.786158 where: bonds (distance) C4'-P energy: -98.844 bonds (distance) P-C4' energy: -97.059 flat angles C4'-P-C4' energy: -98.356 flat angles P-C4'-P energy: -55.677 tors. eta vs tors. theta energy: -84.851 Dist. restrs. and SS energy: 32.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -2253.231284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.231284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.522308 (E_RNA) where: Base-Base interactions energy: -1602.007 where: short stacking energy: -638.871 Base-Backbone interact. energy: 0.803 local terms energy: -667.318080 where: bonds (distance) C4'-P energy: -109.589 bonds (distance) P-C4' energy: -129.689 flat angles C4'-P-C4' energy: -145.700 flat angles P-C4'-P energy: -98.793 tors. eta vs tors. theta energy: -183.547 Dist. restrs. and SS energy: 15.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -2210.697383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.697383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.385079 (E_RNA) where: Base-Base interactions energy: -1556.465 where: short stacking energy: -620.946 Base-Backbone interact. energy: 0.162 local terms energy: -671.082634 where: bonds (distance) C4'-P energy: -132.133 bonds (distance) P-C4' energy: -121.218 flat angles C4'-P-C4' energy: -136.554 flat angles P-C4'-P energy: -92.698 tors. eta vs tors. theta energy: -188.481 Dist. restrs. and SS energy: 16.688 (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: 247 Temperature: 1.000000 Total energy: -2131.602063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.602063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.266600 (E_RNA) where: Base-Base interactions energy: -1516.682 where: short stacking energy: -605.289 Base-Backbone interact. energy: -2.518 local terms energy: -623.067016 where: bonds (distance) C4'-P energy: -118.210 bonds (distance) P-C4' energy: -108.437 flat angles C4'-P-C4' energy: -131.726 flat angles P-C4'-P energy: -90.601 tors. eta vs tors. theta energy: -174.094 Dist. restrs. and SS energy: 10.665 (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: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -2047.778394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.778394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.308784 (E_RNA) where: Base-Base interactions energy: -1436.231 where: short stacking energy: -595.514 Base-Backbone interact. energy: -1.943 local terms energy: -628.134543 where: bonds (distance) C4'-P energy: -124.858 bonds (distance) P-C4' energy: -113.296 flat angles C4'-P-C4' energy: -135.336 flat angles P-C4'-P energy: -84.032 tors. eta vs tors. theta energy: -170.614 Dist. restrs. and SS energy: 18.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1946.246018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.246018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.022851 (E_RNA) where: Base-Base interactions energy: -1379.964 where: short stacking energy: -534.850 Base-Backbone interact. energy: -2.645 local terms energy: -576.414029 where: bonds (distance) C4'-P energy: -104.747 bonds (distance) P-C4' energy: -112.862 flat angles C4'-P-C4' energy: -122.298 flat angles P-C4'-P energy: -85.605 tors. eta vs tors. theta energy: -150.902 Dist. restrs. and SS energy: 12.777 (S_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: 247 Temperature: 1.150000 Total energy: -1882.425991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.425991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.713960 (E_RNA) where: Base-Base interactions energy: -1333.473 where: short stacking energy: -506.074 Base-Backbone interact. energy: 3.199 local terms energy: -567.439951 where: bonds (distance) C4'-P energy: -103.972 bonds (distance) P-C4' energy: -106.276 flat angles C4'-P-C4' energy: -120.972 flat angles P-C4'-P energy: -84.890 tors. eta vs tors. theta energy: -151.331 Dist. restrs. and SS energy: 15.288 (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: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1805.051917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.051917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.515709 (E_RNA) where: Base-Base interactions energy: -1299.687 where: short stacking energy: -528.433 Base-Backbone interact. energy: -0.879 local terms energy: -532.948897 where: bonds (distance) C4'-P energy: -94.121 bonds (distance) P-C4' energy: -125.209 flat angles C4'-P-C4' energy: -100.447 flat angles P-C4'-P energy: -70.191 tors. eta vs tors. theta energy: -142.981 Dist. restrs. and SS energy: 28.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1629.412959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.412959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.151350 (E_RNA) where: Base-Base interactions energy: -1156.546 where: short stacking energy: -473.112 Base-Backbone interact. energy: -2.090 local terms energy: -497.514717 where: bonds (distance) C4'-P energy: -92.869 bonds (distance) P-C4' energy: -98.173 flat angles C4'-P-C4' energy: -112.380 flat angles P-C4'-P energy: -61.799 tors. eta vs tors. theta energy: -132.293 Dist. restrs. and SS energy: 26.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1437.224058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.224058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.404585 (E_RNA) where: Base-Base interactions energy: -972.959 where: short stacking energy: -384.691 Base-Backbone interact. energy: -1.434 local terms energy: -483.011593 where: bonds (distance) C4'-P energy: -101.306 bonds (distance) P-C4' energy: -99.025 flat angles C4'-P-C4' energy: -111.365 flat angles P-C4'-P energy: -70.707 tors. eta vs tors. theta energy: -100.609 Dist. restrs. and SS energy: 20.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1392.920268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.920268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.916859 (E_RNA) where: Base-Base interactions energy: -990.403 where: short stacking energy: -384.252 Base-Backbone interact. energy: -1.061 local terms energy: -424.453526 where: bonds (distance) C4'-P energy: -74.333 bonds (distance) P-C4' energy: -97.282 flat angles C4'-P-C4' energy: -91.117 flat angles P-C4'-P energy: -56.916 tors. eta vs tors. theta energy: -104.806 Dist. restrs. and SS energy: 22.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -2229.346853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.346853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.431059 (E_RNA) where: Base-Base interactions energy: -1554.285 where: short stacking energy: -641.898 Base-Backbone interact. energy: -1.487 local terms energy: -686.658897 where: bonds (distance) C4'-P energy: -122.853 bonds (distance) P-C4' energy: -123.039 flat angles C4'-P-C4' energy: -143.628 flat angles P-C4'-P energy: -108.521 tors. eta vs tors. theta energy: -188.618 Dist. restrs. and SS energy: 13.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -2219.302190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.302190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.696874 (E_RNA) where: Base-Base interactions energy: -1585.586 where: short stacking energy: -636.542 Base-Backbone interact. energy: -1.216 local terms energy: -644.895469 where: bonds (distance) C4'-P energy: -130.672 bonds (distance) P-C4' energy: -120.241 flat angles C4'-P-C4' energy: -143.120 flat angles P-C4'-P energy: -75.268 tors. eta vs tors. theta energy: -175.593 Dist. restrs. and SS energy: 12.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -2148.519413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.519413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.030278 (E_RNA) where: Base-Base interactions energy: -1517.148 where: short stacking energy: -596.468 Base-Backbone interact. energy: -3.582 local terms energy: -640.300063 where: bonds (distance) C4'-P energy: -118.977 bonds (distance) P-C4' energy: -129.516 flat angles C4'-P-C4' energy: -145.842 flat angles P-C4'-P energy: -71.610 tors. eta vs tors. theta energy: -174.356 Dist. restrs. and SS energy: 12.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -2054.927915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.927915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.957045 (E_RNA) where: Base-Base interactions energy: -1452.616 where: short stacking energy: -590.677 Base-Backbone interact. energy: -0.601 local terms energy: -613.740163 where: bonds (distance) C4'-P energy: -116.188 bonds (distance) P-C4' energy: -108.942 flat angles C4'-P-C4' energy: -125.868 flat angles P-C4'-P energy: -89.656 tors. eta vs tors. theta energy: -173.086 Dist. restrs. and SS energy: 12.029 (S_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: 248 Temperature: 1.100000 Total energy: -1969.299442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.299442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.499066 (E_RNA) where: Base-Base interactions energy: -1396.868 where: short stacking energy: -568.090 Base-Backbone interact. energy: -0.154 local terms energy: -586.476725 where: bonds (distance) C4'-P energy: -107.669 bonds (distance) P-C4' energy: -118.163 flat angles C4'-P-C4' energy: -123.243 flat angles P-C4'-P energy: -77.982 tors. eta vs tors. theta energy: -159.419 Dist. restrs. and SS energy: 14.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1893.735777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.735777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.603887 (E_RNA) where: Base-Base interactions energy: -1363.353 where: short stacking energy: -549.833 Base-Backbone interact. energy: -2.847 local terms energy: -548.403480 where: bonds (distance) C4'-P energy: -83.508 bonds (distance) P-C4' energy: -108.427 flat angles C4'-P-C4' energy: -111.454 flat angles P-C4'-P energy: -88.207 tors. eta vs tors. theta energy: -156.807 Dist. restrs. and SS energy: 20.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1786.917026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.917026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.637878 (E_RNA) where: Base-Base interactions energy: -1248.220 where: short stacking energy: -495.932 Base-Backbone interact. energy: -1.392 local terms energy: -558.025882 where: bonds (distance) C4'-P energy: -111.726 bonds (distance) P-C4' energy: -105.955 flat angles C4'-P-C4' energy: -125.319 flat angles P-C4'-P energy: -72.651 tors. eta vs tors. theta energy: -142.375 Dist. restrs. and SS energy: 20.721 (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: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1672.571619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.571619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.091881 (E_RNA) where: Base-Base interactions energy: -1169.444 where: short stacking energy: -464.213 Base-Backbone interact. energy: -3.558 local terms energy: -525.089695 where: bonds (distance) C4'-P energy: -95.386 bonds (distance) P-C4' energy: -129.390 flat angles C4'-P-C4' energy: -100.249 flat angles P-C4'-P energy: -83.536 tors. eta vs tors. theta energy: -116.529 Dist. restrs. and SS energy: 25.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1415.636663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.636663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.944509 (E_RNA) where: Base-Base interactions energy: -957.963 where: short stacking energy: -376.219 Base-Backbone interact. energy: -1.755 local terms energy: -486.226503 where: bonds (distance) C4'-P energy: -112.484 bonds (distance) P-C4' energy: -125.288 flat angles C4'-P-C4' energy: -106.030 flat angles P-C4'-P energy: -51.131 tors. eta vs tors. theta energy: -91.295 Dist. restrs. and SS energy: 30.308 (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: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1430.855454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.855454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.958318 (E_RNA) where: Base-Base interactions energy: -994.082 where: short stacking energy: -382.399 Base-Backbone interact. energy: -1.024 local terms energy: -449.852691 where: bonds (distance) C4'-P energy: -95.567 bonds (distance) P-C4' energy: -92.580 flat angles C4'-P-C4' energy: -101.441 flat angles P-C4'-P energy: -60.379 tors. eta vs tors. theta energy: -99.886 Dist. restrs. and SS energy: 14.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -2255.414015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.414015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.583963 (E_RNA) where: Base-Base interactions energy: -1583.107 where: short stacking energy: -646.772 Base-Backbone interact. energy: -0.305 local terms energy: -688.171962 where: bonds (distance) C4'-P energy: -126.958 bonds (distance) P-C4' energy: -121.113 flat angles C4'-P-C4' energy: -141.646 flat angles P-C4'-P energy: -99.566 tors. eta vs tors. theta energy: -198.888 Dist. restrs. and SS energy: 16.170 (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: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -2185.610888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.610888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.677940 (E_RNA) where: Base-Base interactions energy: -1532.683 where: short stacking energy: -625.308 Base-Backbone interact. energy: 1.801 local terms energy: -666.796183 where: bonds (distance) C4'-P energy: -129.450 bonds (distance) P-C4' energy: -121.920 flat angles C4'-P-C4' energy: -136.948 flat angles P-C4'-P energy: -94.364 tors. eta vs tors. theta energy: -184.114 Dist. restrs. and SS energy: 12.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -2144.147198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.147198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.268040 (E_RNA) where: Base-Base interactions energy: -1514.902 where: short stacking energy: -639.232 Base-Backbone interact. energy: -1.512 local terms energy: -638.853327 where: bonds (distance) C4'-P energy: -108.669 bonds (distance) P-C4' energy: -125.978 flat angles C4'-P-C4' energy: -132.676 flat angles P-C4'-P energy: -90.946 tors. eta vs tors. theta energy: -180.584 Dist. restrs. and SS energy: 11.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -2029.679485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.679485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.871821 (E_RNA) where: Base-Base interactions energy: -1420.452 where: short stacking energy: -587.996 Base-Backbone interact. energy: -2.566 local terms energy: -621.853994 where: bonds (distance) C4'-P energy: -118.911 bonds (distance) P-C4' energy: -111.103 flat angles C4'-P-C4' energy: -133.239 flat angles P-C4'-P energy: -78.447 tors. eta vs tors. theta energy: -180.153 Dist. restrs. and SS energy: 15.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1979.800087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.800087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.796754 (E_RNA) where: Base-Base interactions energy: -1385.481 where: short stacking energy: -570.118 Base-Backbone interact. energy: 0.150 local terms energy: -613.465459 where: bonds (distance) C4'-P energy: -105.992 bonds (distance) P-C4' energy: -132.574 flat angles C4'-P-C4' energy: -130.890 flat angles P-C4'-P energy: -78.065 tors. eta vs tors. theta energy: -165.944 Dist. restrs. and SS energy: 18.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1920.120914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.120914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.567256 (E_RNA) where: Base-Base interactions energy: -1334.390 where: short stacking energy: -540.045 Base-Backbone interact. energy: 0.651 local terms energy: -598.828094 where: bonds (distance) C4'-P energy: -108.750 bonds (distance) P-C4' energy: -102.544 flat angles C4'-P-C4' energy: -137.870 flat angles P-C4'-P energy: -88.244 tors. eta vs tors. theta energy: -161.420 Dist. restrs. and SS energy: 12.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1753.382320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.382320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.675581 (E_RNA) where: Base-Base interactions energy: -1193.436 where: short stacking energy: -482.192 Base-Backbone interact. energy: -2.139 local terms energy: -588.100438 where: bonds (distance) C4'-P energy: -115.535 bonds (distance) P-C4' energy: -121.504 flat angles C4'-P-C4' energy: -135.460 flat angles P-C4'-P energy: -75.998 tors. eta vs tors. theta energy: -139.604 Dist. restrs. and SS energy: 30.293 (S_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: 249 Temperature: 1.250000 Total energy: -1647.521214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.521214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.130254 (E_RNA) where: Base-Base interactions energy: -1163.980 where: short stacking energy: -462.740 Base-Backbone interact. energy: -1.706 local terms energy: -502.444601 where: bonds (distance) C4'-P energy: -105.404 bonds (distance) P-C4' energy: -85.336 flat angles C4'-P-C4' energy: -123.570 flat angles P-C4'-P energy: -70.960 tors. eta vs tors. theta energy: -117.175 Dist. restrs. and SS energy: 20.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1454.577138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.577138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.921671 (E_RNA) where: Base-Base interactions energy: -1016.311 where: short stacking energy: -391.082 Base-Backbone interact. energy: -1.011 local terms energy: -470.598887 where: bonds (distance) C4'-P energy: -99.411 bonds (distance) P-C4' energy: -115.001 flat angles C4'-P-C4' energy: -104.247 flat angles P-C4'-P energy: -50.524 tors. eta vs tors. theta energy: -101.416 Dist. restrs. and SS energy: 33.345 (S_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: 249 Temperature: 1.350000 Total energy: -1451.183583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.183583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.012643 (E_RNA) where: Base-Base interactions energy: -1013.203 where: short stacking energy: -363.382 Base-Backbone interact. energy: 2.569 local terms energy: -460.379068 where: bonds (distance) C4'-P energy: -103.053 bonds (distance) P-C4' energy: -99.789 flat angles C4'-P-C4' energy: -111.576 flat angles P-C4'-P energy: -59.778 tors. eta vs tors. theta energy: -86.183 Dist. restrs. and SS energy: 19.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -2249.072263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.072263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.361821 (E_RNA) where: Base-Base interactions energy: -1587.458 where: short stacking energy: -632.525 Base-Backbone interact. energy: -2.389 local terms energy: -675.514981 where: bonds (distance) C4'-P energy: -135.582 bonds (distance) P-C4' energy: -114.295 flat angles C4'-P-C4' energy: -141.332 flat angles P-C4'-P energy: -96.207 tors. eta vs tors. theta energy: -188.099 Dist. restrs. and SS energy: 16.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -2173.691469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.691469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.891065 (E_RNA) where: Base-Base interactions energy: -1517.007 where: short stacking energy: -616.225 Base-Backbone interact. energy: -2.584 local terms energy: -666.299630 where: bonds (distance) C4'-P energy: -129.830 bonds (distance) P-C4' energy: -118.701 flat angles C4'-P-C4' energy: -143.837 flat angles P-C4'-P energy: -89.179 tors. eta vs tors. theta energy: -184.752 Dist. restrs. and SS energy: 12.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -2096.153908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.153908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.823945 (E_RNA) where: Base-Base interactions energy: -1477.650 where: short stacking energy: -589.837 Base-Backbone interact. energy: 2.005 local terms energy: -632.179288 where: bonds (distance) C4'-P energy: -117.092 bonds (distance) P-C4' energy: -109.288 flat angles C4'-P-C4' energy: -145.015 flat angles P-C4'-P energy: -96.473 tors. eta vs tors. theta energy: -164.312 Dist. restrs. and SS energy: 11.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1991.207480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.207480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.306440 (E_RNA) where: Base-Base interactions energy: -1386.112 where: short stacking energy: -555.353 Base-Backbone interact. energy: -3.850 local terms energy: -614.344312 where: bonds (distance) C4'-P energy: -111.715 bonds (distance) P-C4' energy: -121.082 flat angles C4'-P-C4' energy: -129.301 flat angles P-C4'-P energy: -84.346 tors. eta vs tors. theta energy: -167.901 Dist. restrs. and SS energy: 13.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1960.802463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.802463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.352967 (E_RNA) where: Base-Base interactions energy: -1402.152 where: short stacking energy: -558.255 Base-Backbone interact. energy: -4.600 local terms energy: -568.601384 where: bonds (distance) C4'-P energy: -120.569 bonds (distance) P-C4' energy: -113.236 flat angles C4'-P-C4' energy: -105.499 flat angles P-C4'-P energy: -77.948 tors. eta vs tors. theta energy: -151.350 Dist. restrs. and SS energy: 14.551 (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: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1912.400459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.400459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.153926 (E_RNA) where: Base-Base interactions energy: -1364.082 where: short stacking energy: -571.840 Base-Backbone interact. energy: -3.592 local terms energy: -562.479855 where: bonds (distance) C4'-P energy: -99.890 bonds (distance) P-C4' energy: -98.905 flat angles C4'-P-C4' energy: -122.618 flat angles P-C4'-P energy: -79.978 tors. eta vs tors. theta energy: -161.089 Dist. restrs. and SS energy: 17.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1805.510567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.510567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.568479 (E_RNA) where: Base-Base interactions energy: -1267.426 where: short stacking energy: -496.550 Base-Backbone interact. energy: -2.239 local terms energy: -564.903259 where: bonds (distance) C4'-P energy: -111.680 bonds (distance) P-C4' energy: -121.079 flat angles C4'-P-C4' energy: -118.446 flat angles P-C4'-P energy: -67.879 tors. eta vs tors. theta energy: -145.820 Dist. restrs. and SS energy: 29.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1636.911960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.911960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.384325 (E_RNA) where: Base-Base interactions energy: -1206.859 where: short stacking energy: -493.848 Base-Backbone interact. energy: 16.691 local terms energy: -481.215836 where: bonds (distance) C4'-P energy: -80.229 bonds (distance) P-C4' energy: -102.771 flat angles C4'-P-C4' energy: -110.626 flat angles P-C4'-P energy: -64.036 tors. eta vs tors. theta energy: -123.554 Dist. restrs. and SS energy: 34.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1537.471057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.471057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.223277 (E_RNA) where: Base-Base interactions energy: -1096.348 where: short stacking energy: -418.782 Base-Backbone interact. energy: -2.310 local terms energy: -456.565713 where: bonds (distance) C4'-P energy: -80.218 bonds (distance) P-C4' energy: -91.629 flat angles C4'-P-C4' energy: -110.632 flat angles P-C4'-P energy: -71.360 tors. eta vs tors. theta energy: -102.727 Dist. restrs. and SS energy: 17.752 (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: 250 Temperature: 1.350000 Total energy: -1437.410849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.410849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.750571 (E_RNA) where: Base-Base interactions energy: -1007.711 where: short stacking energy: -405.029 Base-Backbone interact. energy: -0.242 local terms energy: -451.797932 where: bonds (distance) C4'-P energy: -81.647 bonds (distance) P-C4' energy: -104.912 flat angles C4'-P-C4' energy: -121.049 flat angles P-C4'-P energy: -50.480 tors. eta vs tors. theta energy: -93.711 Dist. restrs. and SS energy: 22.340 (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: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -2251.982448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.982448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.147915 (E_RNA) where: Base-Base interactions energy: -1587.385 where: short stacking energy: -647.610 Base-Backbone interact. energy: -0.286 local terms energy: -679.477117 where: bonds (distance) C4'-P energy: -115.497 bonds (distance) P-C4' energy: -129.860 flat angles C4'-P-C4' energy: -152.458 flat angles P-C4'-P energy: -84.481 tors. eta vs tors. theta energy: -197.180 Dist. restrs. and SS energy: 15.165 (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: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -2194.364446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.364446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.823848 (E_RNA) where: Base-Base interactions energy: -1535.644 where: short stacking energy: -649.716 Base-Backbone interact. energy: -0.238 local terms energy: -671.941482 where: bonds (distance) C4'-P energy: -125.283 bonds (distance) P-C4' energy: -121.547 flat angles C4'-P-C4' energy: -136.081 flat angles P-C4'-P energy: -111.386 tors. eta vs tors. theta energy: -177.645 Dist. restrs. and SS energy: 13.459 (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: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -2079.343905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.343905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.434122 (E_RNA) where: Base-Base interactions energy: -1458.283 where: short stacking energy: -604.994 Base-Backbone interact. energy: -1.362 local terms energy: -628.788610 where: bonds (distance) C4'-P energy: -120.309 bonds (distance) P-C4' energy: -112.649 flat angles C4'-P-C4' energy: -133.903 flat angles P-C4'-P energy: -94.693 tors. eta vs tors. theta energy: -167.235 Dist. restrs. and SS energy: 9.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -2043.536822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.536822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.356209 (E_RNA) where: Base-Base interactions energy: -1414.754 where: short stacking energy: -601.550 Base-Backbone interact. energy: 0.076 local terms energy: -641.678316 where: bonds (distance) C4'-P energy: -120.092 bonds (distance) P-C4' energy: -134.479 flat angles C4'-P-C4' energy: -130.819 flat angles P-C4'-P energy: -76.954 tors. eta vs tors. theta energy: -179.334 Dist. restrs. and SS energy: 12.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -2001.189786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.189786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.071098 (E_RNA) where: Base-Base interactions energy: -1432.705 where: short stacking energy: -576.500 Base-Backbone interact. energy: -1.439 local terms energy: -585.927382 where: bonds (distance) C4'-P energy: -116.546 bonds (distance) P-C4' energy: -128.724 flat angles C4'-P-C4' energy: -113.753 flat angles P-C4'-P energy: -87.959 tors. eta vs tors. theta energy: -138.945 Dist. restrs. and SS energy: 18.881 (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: 251 Temperature: 1.150000 Total energy: -1852.635616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.635616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.092545 (E_RNA) where: Base-Base interactions energy: -1281.817 where: short stacking energy: -506.026 Base-Backbone interact. energy: -1.855 local terms energy: -594.421299 where: bonds (distance) C4'-P energy: -120.346 bonds (distance) P-C4' energy: -129.979 flat angles C4'-P-C4' energy: -121.992 flat angles P-C4'-P energy: -72.516 tors. eta vs tors. theta energy: -149.588 Dist. restrs. and SS energy: 25.457 (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: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1815.180296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.180296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.224356 (E_RNA) where: Base-Base interactions energy: -1284.483 where: short stacking energy: -492.123 Base-Backbone interact. energy: 2.819 local terms energy: -555.560788 where: bonds (distance) C4'-P energy: -106.541 bonds (distance) P-C4' energy: -115.776 flat angles C4'-P-C4' energy: -112.232 flat angles P-C4'-P energy: -83.494 tors. eta vs tors. theta energy: -137.518 Dist. restrs. and SS energy: 22.044 (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: 251 Temperature: 1.250000 Total energy: -1688.877489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.877489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.917945 (E_RNA) where: Base-Base interactions energy: -1175.451 where: short stacking energy: -480.067 Base-Backbone interact. energy: 1.808 local terms energy: -534.274274 where: bonds (distance) C4'-P energy: -95.622 bonds (distance) P-C4' energy: -105.765 flat angles C4'-P-C4' energy: -116.516 flat angles P-C4'-P energy: -67.201 tors. eta vs tors. theta energy: -149.171 Dist. restrs. and SS energy: 19.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1469.207148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.207148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.667530 (E_RNA) where: Base-Base interactions energy: -1035.188 where: short stacking energy: -389.965 Base-Backbone interact. energy: -2.295 local terms energy: -460.185152 where: bonds (distance) C4'-P energy: -93.904 bonds (distance) P-C4' energy: -101.224 flat angles C4'-P-C4' energy: -115.295 flat angles P-C4'-P energy: -45.214 tors. eta vs tors. theta energy: -104.548 Dist. restrs. and SS energy: 28.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1401.175026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.175026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.539774 (E_RNA) where: Base-Base interactions energy: -969.811 where: short stacking energy: -373.965 Base-Backbone interact. energy: -0.672 local terms energy: -463.056566 where: bonds (distance) C4'-P energy: -105.264 bonds (distance) P-C4' energy: -102.369 flat angles C4'-P-C4' energy: -105.360 flat angles P-C4'-P energy: -59.318 tors. eta vs tors. theta energy: -90.746 Dist. restrs. and SS energy: 32.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -2250.328582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.328582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.822328 (E_RNA) where: Base-Base interactions energy: -1595.064 where: short stacking energy: -647.532 Base-Backbone interact. energy: -2.955 local terms energy: -669.803616 where: bonds (distance) C4'-P energy: -124.795 bonds (distance) P-C4' energy: -124.113 flat angles C4'-P-C4' energy: -141.951 flat angles P-C4'-P energy: -98.954 tors. eta vs tors. theta energy: -179.989 Dist. restrs. and SS energy: 17.494 (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: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -2198.325054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.325054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.547519 (E_RNA) where: Base-Base interactions energy: -1576.775 where: short stacking energy: -638.437 Base-Backbone interact. energy: 1.425 local terms energy: -633.197382 where: bonds (distance) C4'-P energy: -114.248 bonds (distance) P-C4' energy: -124.989 flat angles C4'-P-C4' energy: -132.167 flat angles P-C4'-P energy: -82.430 tors. eta vs tors. theta energy: -179.363 Dist. restrs. and SS energy: 10.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -2108.080278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.080278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.300241 (E_RNA) where: Base-Base interactions energy: -1483.234 where: short stacking energy: -615.059 Base-Backbone interact. energy: 1.103 local terms energy: -640.169492 where: bonds (distance) C4'-P energy: -127.917 bonds (distance) P-C4' energy: -120.314 flat angles C4'-P-C4' energy: -130.271 flat angles P-C4'-P energy: -83.049 tors. eta vs tors. theta energy: -178.619 Dist. restrs. and SS energy: 14.220 (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: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1999.278745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.278745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.260320 (E_RNA) where: Base-Base interactions energy: -1411.306 where: short stacking energy: -584.630 Base-Backbone interact. energy: 0.731 local terms energy: -606.685928 where: bonds (distance) C4'-P energy: -111.012 bonds (distance) P-C4' energy: -108.320 flat angles C4'-P-C4' energy: -131.449 flat angles P-C4'-P energy: -78.703 tors. eta vs tors. theta energy: -177.202 Dist. restrs. and SS energy: 17.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1992.045326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.045326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.104111 (E_RNA) where: Base-Base interactions energy: -1395.387 where: short stacking energy: -556.763 Base-Backbone interact. energy: -4.588 local terms energy: -605.130036 where: bonds (distance) C4'-P energy: -113.036 bonds (distance) P-C4' energy: -120.634 flat angles C4'-P-C4' energy: -125.737 flat angles P-C4'-P energy: -89.630 tors. eta vs tors. theta energy: -156.093 Dist. restrs. and SS energy: 13.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1889.497897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.497897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.989226 (E_RNA) where: Base-Base interactions energy: -1363.885 where: short stacking energy: -537.651 Base-Backbone interact. energy: 4.249 local terms energy: -561.352924 where: bonds (distance) C4'-P energy: -97.564 bonds (distance) P-C4' energy: -98.339 flat angles C4'-P-C4' energy: -127.016 flat angles P-C4'-P energy: -69.500 tors. eta vs tors. theta energy: -168.933 Dist. restrs. and SS energy: 31.491 (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: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1843.564305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.564305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.668816 (E_RNA) where: Base-Base interactions energy: -1290.540 where: short stacking energy: -526.020 Base-Backbone interact. energy: 0.637 local terms energy: -575.766240 where: bonds (distance) C4'-P energy: -105.908 bonds (distance) P-C4' energy: -121.903 flat angles C4'-P-C4' energy: -109.566 flat angles P-C4'-P energy: -81.117 tors. eta vs tors. theta energy: -157.272 Dist. restrs. and SS energy: 22.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1714.319255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.319255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.051881 (E_RNA) where: Base-Base interactions energy: -1204.545 where: short stacking energy: -497.851 Base-Backbone interact. energy: -0.587 local terms energy: -526.919510 where: bonds (distance) C4'-P energy: -104.191 bonds (distance) P-C4' energy: -97.795 flat angles C4'-P-C4' energy: -123.885 flat angles P-C4'-P energy: -64.811 tors. eta vs tors. theta energy: -136.238 Dist. restrs. and SS energy: 17.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1518.494958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.494958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.343364 (E_RNA) where: Base-Base interactions energy: -1060.758 where: short stacking energy: -431.807 Base-Backbone interact. energy: -2.698 local terms energy: -478.887291 where: bonds (distance) C4'-P energy: -103.317 bonds (distance) P-C4' energy: -86.155 flat angles C4'-P-C4' energy: -110.095 flat angles P-C4'-P energy: -61.167 tors. eta vs tors. theta energy: -118.153 Dist. restrs. and SS energy: 23.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1425.191088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.191088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.518753 (E_RNA) where: Base-Base interactions energy: -1014.216 where: short stacking energy: -390.774 Base-Backbone interact. energy: -3.281 local terms energy: -428.020959 where: bonds (distance) C4'-P energy: -96.358 bonds (distance) P-C4' energy: -97.385 flat angles C4'-P-C4' energy: -97.282 flat angles P-C4'-P energy: -55.038 tors. eta vs tors. theta energy: -81.958 Dist. restrs. and SS energy: 20.328 (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: 253 Temperature: 0.900000 Total energy: -2238.369703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.369703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.103461 (E_RNA) where: Base-Base interactions energy: -1565.959 where: short stacking energy: -636.977 Base-Backbone interact. energy: -2.445 local terms energy: -686.699230 where: bonds (distance) C4'-P energy: -131.299 bonds (distance) P-C4' energy: -124.896 flat angles C4'-P-C4' energy: -144.462 flat angles P-C4'-P energy: -104.272 tors. eta vs tors. theta energy: -181.770 Dist. restrs. and SS energy: 16.734 (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: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -2201.791693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.791693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.549788 (E_RNA) where: Base-Base interactions energy: -1563.129 where: short stacking energy: -631.857 Base-Backbone interact. energy: -2.236 local terms energy: -648.185286 where: bonds (distance) C4'-P energy: -122.304 bonds (distance) P-C4' energy: -117.652 flat angles C4'-P-C4' energy: -133.837 flat angles P-C4'-P energy: -86.128 tors. eta vs tors. theta energy: -188.264 Dist. restrs. and SS energy: 11.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -2100.995244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.995244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.730655 (E_RNA) where: Base-Base interactions energy: -1487.732 where: short stacking energy: -608.259 Base-Backbone interact. energy: -0.417 local terms energy: -627.581214 where: bonds (distance) C4'-P energy: -118.485 bonds (distance) P-C4' energy: -116.439 flat angles C4'-P-C4' energy: -132.248 flat angles P-C4'-P energy: -81.452 tors. eta vs tors. theta energy: -178.958 Dist. restrs. and SS energy: 14.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -2023.979743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.979743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.903491 (E_RNA) where: Base-Base interactions energy: -1427.560 where: short stacking energy: -565.647 Base-Backbone interact. energy: -0.509 local terms energy: -610.834330 where: bonds (distance) C4'-P energy: -106.998 bonds (distance) P-C4' energy: -112.548 flat angles C4'-P-C4' energy: -136.529 flat angles P-C4'-P energy: -87.766 tors. eta vs tors. theta energy: -166.993 Dist. restrs. and SS energy: 14.924 (S_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: 253 Temperature: 1.100000 Total energy: -1946.625029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.625029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.047771 (E_RNA) where: Base-Base interactions energy: -1359.576 where: short stacking energy: -554.256 Base-Backbone interact. energy: -1.366 local terms energy: -600.105721 where: bonds (distance) C4'-P energy: -117.807 bonds (distance) P-C4' energy: -111.047 flat angles C4'-P-C4' energy: -128.230 flat angles P-C4'-P energy: -78.835 tors. eta vs tors. theta energy: -164.186 Dist. restrs. and SS energy: 14.423 (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: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1908.907706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.907706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.180267 (E_RNA) where: Base-Base interactions energy: -1370.149 where: short stacking energy: -552.463 Base-Backbone interact. energy: 0.675 local terms energy: -566.706666 where: bonds (distance) C4'-P energy: -103.228 bonds (distance) P-C4' energy: -99.513 flat angles C4'-P-C4' energy: -118.035 flat angles P-C4'-P energy: -79.397 tors. eta vs tors. theta energy: -166.533 Dist. restrs. and SS energy: 27.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1816.552295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.552295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.227087 (E_RNA) where: Base-Base interactions energy: -1317.455 where: short stacking energy: -511.114 Base-Backbone interact. energy: 0.126 local terms energy: -516.897780 where: bonds (distance) C4'-P energy: -116.749 bonds (distance) P-C4' energy: -81.842 flat angles C4'-P-C4' energy: -113.753 flat angles P-C4'-P energy: -63.257 tors. eta vs tors. theta energy: -141.297 Dist. restrs. and SS energy: 17.675 (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: 253 Temperature: 1.250000 Total energy: -1710.610380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.610380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.109832 (E_RNA) where: Base-Base interactions energy: -1215.881 where: short stacking energy: -478.030 Base-Backbone interact. energy: -4.395 local terms energy: -519.834366 where: bonds (distance) C4'-P energy: -98.084 bonds (distance) P-C4' energy: -103.439 flat angles C4'-P-C4' energy: -120.447 flat angles P-C4'-P energy: -69.862 tors. eta vs tors. theta energy: -128.003 Dist. restrs. and SS energy: 29.499 (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: 253 Temperature: 1.300000 Total energy: -1497.618955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.618955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.335147 (E_RNA) where: Base-Base interactions energy: -1053.771 where: short stacking energy: -423.599 Base-Backbone interact. energy: -2.095 local terms energy: -460.469604 where: bonds (distance) C4'-P energy: -89.870 bonds (distance) P-C4' energy: -98.109 flat angles C4'-P-C4' energy: -121.134 flat angles P-C4'-P energy: -45.415 tors. eta vs tors. theta energy: -105.941 Dist. restrs. and SS energy: 18.716 (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: 253 Temperature: 1.350000 Total energy: -1486.745510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.745510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.642428 (E_RNA) where: Base-Base interactions energy: -1086.282 where: short stacking energy: -433.620 Base-Backbone interact. energy: -3.230 local terms energy: -426.130171 where: bonds (distance) C4'-P energy: -90.046 bonds (distance) P-C4' energy: -85.864 flat angles C4'-P-C4' energy: -95.600 flat angles P-C4'-P energy: -58.120 tors. eta vs tors. theta energy: -96.499 Dist. restrs. and SS energy: 28.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -2222.241199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.241199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.252899 (E_RNA) where: Base-Base interactions energy: -1558.173 where: short stacking energy: -626.562 Base-Backbone interact. energy: -2.982 local terms energy: -673.098081 where: bonds (distance) C4'-P energy: -117.974 bonds (distance) P-C4' energy: -134.096 flat angles C4'-P-C4' energy: -142.512 flat angles P-C4'-P energy: -93.687 tors. eta vs tors. theta energy: -184.829 Dist. restrs. and SS energy: 12.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -2202.705614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.705614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.153120 (E_RNA) where: Base-Base interactions energy: -1546.497 where: short stacking energy: -636.799 Base-Backbone interact. energy: -3.691 local terms energy: -670.964931 where: bonds (distance) C4'-P energy: -130.199 bonds (distance) P-C4' energy: -125.809 flat angles C4'-P-C4' energy: -131.691 flat angles P-C4'-P energy: -83.557 tors. eta vs tors. theta energy: -199.710 Dist. restrs. and SS energy: 18.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -2113.640788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.640788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.133875 (E_RNA) where: Base-Base interactions energy: -1498.836 where: short stacking energy: -599.582 Base-Backbone interact. energy: 0.981 local terms energy: -631.278756 where: bonds (distance) C4'-P energy: -108.282 bonds (distance) P-C4' energy: -121.698 flat angles C4'-P-C4' energy: -139.798 flat angles P-C4'-P energy: -86.328 tors. eta vs tors. theta energy: -175.172 Dist. restrs. and SS energy: 15.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -2013.774368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.774368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.155635 (E_RNA) where: Base-Base interactions energy: -1445.303 where: short stacking energy: -566.877 Base-Backbone interact. energy: -1.852 local terms energy: -587.000616 where: bonds (distance) C4'-P energy: -107.469 bonds (distance) P-C4' energy: -117.238 flat angles C4'-P-C4' energy: -124.445 flat angles P-C4'-P energy: -75.106 tors. eta vs tors. theta energy: -162.743 Dist. restrs. and SS energy: 20.381 (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: 254 Temperature: 1.100000 Total energy: -1960.891771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.891771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.499873 (E_RNA) where: Base-Base interactions energy: -1390.192 where: short stacking energy: -569.707 Base-Backbone interact. energy: 4.150 local terms energy: -606.457359 where: bonds (distance) C4'-P energy: -118.581 bonds (distance) P-C4' energy: -109.698 flat angles C4'-P-C4' energy: -127.706 flat angles P-C4'-P energy: -84.345 tors. eta vs tors. theta energy: -166.128 Dist. restrs. and SS energy: 31.608 (S_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: 254 Temperature: 1.150000 Total energy: -1898.277042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.277042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.222621 (E_RNA) where: Base-Base interactions energy: -1317.675 where: short stacking energy: -542.827 Base-Backbone interact. energy: -1.099 local terms energy: -598.448292 where: bonds (distance) C4'-P energy: -116.541 bonds (distance) P-C4' energy: -116.000 flat angles C4'-P-C4' energy: -135.406 flat angles P-C4'-P energy: -78.687 tors. eta vs tors. theta energy: -151.815 Dist. restrs. and SS energy: 18.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1791.556279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.556279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.908867 (E_RNA) where: Base-Base interactions energy: -1273.043 where: short stacking energy: -530.266 Base-Backbone interact. energy: -2.700 local terms energy: -534.165899 where: bonds (distance) C4'-P energy: -98.590 bonds (distance) P-C4' energy: -119.219 flat angles C4'-P-C4' energy: -120.647 flat angles P-C4'-P energy: -53.398 tors. eta vs tors. theta energy: -142.312 Dist. restrs. and SS energy: 18.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1719.934557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.934557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.076893 (E_RNA) where: Base-Base interactions energy: -1218.035 where: short stacking energy: -480.031 Base-Backbone interact. energy: -3.949 local terms energy: -520.092232 where: bonds (distance) C4'-P energy: -103.173 bonds (distance) P-C4' energy: -100.019 flat angles C4'-P-C4' energy: -119.975 flat angles P-C4'-P energy: -72.414 tors. eta vs tors. theta energy: -124.511 Dist. restrs. and SS energy: 22.142 (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: 254 Temperature: 1.300000 Total energy: -1540.394219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.394219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.014707 (E_RNA) where: Base-Base interactions energy: -1045.981 where: short stacking energy: -429.107 Base-Backbone interact. energy: 0.361 local terms energy: -513.395127 where: bonds (distance) C4'-P energy: -108.941 bonds (distance) P-C4' energy: -108.102 flat angles C4'-P-C4' energy: -112.627 flat angles P-C4'-P energy: -69.934 tors. eta vs tors. theta energy: -113.790 Dist. restrs. and SS energy: 18.620 (S_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: 254 Temperature: 1.350000 Total energy: -1450.757332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.757332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.673623 (E_RNA) where: Base-Base interactions energy: -1018.301 where: short stacking energy: -398.165 Base-Backbone interact. energy: -3.123 local terms energy: -456.249334 where: bonds (distance) C4'-P energy: -75.387 bonds (distance) P-C4' energy: -105.636 flat angles C4'-P-C4' energy: -112.826 flat angles P-C4'-P energy: -69.459 tors. eta vs tors. theta energy: -92.940 Dist. restrs. and SS energy: 26.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -2232.495862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.495862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.939519 (E_RNA) where: Base-Base interactions energy: -1572.499 where: short stacking energy: -628.799 Base-Backbone interact. energy: 1.068 local terms energy: -671.508413 where: bonds (distance) C4'-P energy: -128.276 bonds (distance) P-C4' energy: -125.472 flat angles C4'-P-C4' energy: -141.072 flat angles P-C4'-P energy: -90.282 tors. eta vs tors. theta energy: -186.406 Dist. restrs. and SS energy: 10.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -2193.331091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.331091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.155600 (E_RNA) where: Base-Base interactions energy: -1538.832 where: short stacking energy: -641.331 Base-Backbone interact. energy: 2.230 local terms energy: -672.553291 where: bonds (distance) C4'-P energy: -120.514 bonds (distance) P-C4' energy: -113.631 flat angles C4'-P-C4' energy: -143.467 flat angles P-C4'-P energy: -100.743 tors. eta vs tors. theta energy: -194.198 Dist. restrs. and SS energy: 15.825 (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: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -2108.197655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.197655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.393652 (E_RNA) where: Base-Base interactions energy: -1510.472 where: short stacking energy: -611.863 Base-Backbone interact. energy: -0.969 local terms energy: -612.953080 where: bonds (distance) C4'-P energy: -100.626 bonds (distance) P-C4' energy: -118.934 flat angles C4'-P-C4' energy: -136.622 flat angles P-C4'-P energy: -84.372 tors. eta vs tors. theta energy: -172.400 Dist. restrs. and SS energy: 16.196 (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: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -2088.849038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.849038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.122153 (E_RNA) where: Base-Base interactions energy: -1509.228 where: short stacking energy: -614.468 Base-Backbone interact. energy: -1.144 local terms energy: -597.749587 where: bonds (distance) C4'-P energy: -117.942 bonds (distance) P-C4' energy: -106.934 flat angles C4'-P-C4' energy: -127.317 flat angles P-C4'-P energy: -75.863 tors. eta vs tors. theta energy: -169.694 Dist. restrs. and SS energy: 19.273 (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: 255 Temperature: 1.100000 Total energy: -1992.529400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.529400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.642166 (E_RNA) where: Base-Base interactions energy: -1413.400 where: short stacking energy: -555.597 Base-Backbone interact. energy: -0.680 local terms energy: -600.562360 where: bonds (distance) C4'-P energy: -115.947 bonds (distance) P-C4' energy: -114.271 flat angles C4'-P-C4' energy: -120.729 flat angles P-C4'-P energy: -82.827 tors. eta vs tors. theta energy: -166.789 Dist. restrs. and SS energy: 22.113 (S_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: 255 Temperature: 1.150000 Total energy: -1896.170929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.170929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.743464 (E_RNA) where: Base-Base interactions energy: -1297.064 where: short stacking energy: -522.255 Base-Backbone interact. energy: 0.137 local terms energy: -615.816083 where: bonds (distance) C4'-P energy: -117.250 bonds (distance) P-C4' energy: -132.612 flat angles C4'-P-C4' energy: -115.834 flat angles P-C4'-P energy: -84.254 tors. eta vs tors. theta energy: -165.867 Dist. restrs. and SS energy: 16.573 (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: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1816.305672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.305672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.851244 (E_RNA) where: Base-Base interactions energy: -1303.658 where: short stacking energy: -536.084 Base-Backbone interact. energy: -5.028 local terms energy: -526.165363 where: bonds (distance) C4'-P energy: -72.759 bonds (distance) P-C4' energy: -112.675 flat angles C4'-P-C4' energy: -132.336 flat angles P-C4'-P energy: -62.682 tors. eta vs tors. theta energy: -145.714 Dist. restrs. and SS energy: 18.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1678.511733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.511733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.104037 (E_RNA) where: Base-Base interactions energy: -1192.524 where: short stacking energy: -474.542 Base-Backbone interact. energy: 5.976 local terms energy: -511.556309 where: bonds (distance) C4'-P energy: -86.381 bonds (distance) P-C4' energy: -110.776 flat angles C4'-P-C4' energy: -120.159 flat angles P-C4'-P energy: -63.157 tors. eta vs tors. theta energy: -131.083 Dist. restrs. and SS energy: 19.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1557.779210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.779210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.624772 (E_RNA) where: Base-Base interactions energy: -1072.939 where: short stacking energy: -428.309 Base-Backbone interact. energy: -2.824 local terms energy: -501.861439 where: bonds (distance) C4'-P energy: -118.102 bonds (distance) P-C4' energy: -90.772 flat angles C4'-P-C4' energy: -118.898 flat angles P-C4'-P energy: -63.487 tors. eta vs tors. theta energy: -110.602 Dist. restrs. and SS energy: 19.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1448.355406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.355406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.019898 (E_RNA) where: Base-Base interactions energy: -1042.061 where: short stacking energy: -439.787 Base-Backbone interact. energy: -2.822 local terms energy: -431.137555 where: bonds (distance) C4'-P energy: -73.735 bonds (distance) P-C4' energy: -74.949 flat angles C4'-P-C4' energy: -113.604 flat angles P-C4'-P energy: -60.497 tors. eta vs tors. theta energy: -108.352 Dist. restrs. and SS energy: 27.664 (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: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -2252.964922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.964922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.596437 (E_RNA) where: Base-Base interactions energy: -1571.854 where: short stacking energy: -630.478 Base-Backbone interact. energy: 0.537 local terms energy: -692.278658 where: bonds (distance) C4'-P energy: -142.268 bonds (distance) P-C4' energy: -132.369 flat angles C4'-P-C4' energy: -142.408 flat angles P-C4'-P energy: -85.316 tors. eta vs tors. theta energy: -189.918 Dist. restrs. and SS energy: 10.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -2204.842215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.842215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.487176 (E_RNA) where: Base-Base interactions energy: -1549.085 where: short stacking energy: -632.623 Base-Backbone interact. energy: -2.478 local terms energy: -674.924246 where: bonds (distance) C4'-P energy: -134.467 bonds (distance) P-C4' energy: -123.407 flat angles C4'-P-C4' energy: -141.409 flat angles P-C4'-P energy: -84.184 tors. eta vs tors. theta energy: -191.457 Dist. restrs. and SS energy: 21.645 (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: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -2108.285364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.285364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.358547 (E_RNA) where: Base-Base interactions energy: -1483.027 where: short stacking energy: -600.190 Base-Backbone interact. energy: -2.592 local terms energy: -634.739550 where: bonds (distance) C4'-P energy: -106.958 bonds (distance) P-C4' energy: -125.354 flat angles C4'-P-C4' energy: -131.454 flat angles P-C4'-P energy: -90.094 tors. eta vs tors. theta energy: -180.880 Dist. restrs. and SS energy: 12.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -2043.911771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.911771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.903819 (E_RNA) where: Base-Base interactions energy: -1454.273 where: short stacking energy: -594.753 Base-Backbone interact. energy: -1.190 local terms energy: -605.441259 where: bonds (distance) C4'-P energy: -101.301 bonds (distance) P-C4' energy: -108.487 flat angles C4'-P-C4' energy: -143.036 flat angles P-C4'-P energy: -85.021 tors. eta vs tors. theta energy: -167.596 Dist. restrs. and SS energy: 16.992 (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: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1966.651514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.651514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.869634 (E_RNA) where: Base-Base interactions energy: -1389.225 where: short stacking energy: -567.420 Base-Backbone interact. energy: -3.106 local terms energy: -604.538637 where: bonds (distance) C4'-P energy: -120.352 bonds (distance) P-C4' energy: -111.635 flat angles C4'-P-C4' energy: -129.340 flat angles P-C4'-P energy: -67.718 tors. eta vs tors. theta energy: -175.494 Dist. restrs. and SS energy: 30.218 (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: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1884.036503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.036503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.568504 (E_RNA) where: Base-Base interactions energy: -1304.116 where: short stacking energy: -527.082 Base-Backbone interact. energy: -0.398 local terms energy: -595.054570 where: bonds (distance) C4'-P energy: -122.085 bonds (distance) P-C4' energy: -129.488 flat angles C4'-P-C4' energy: -106.487 flat angles P-C4'-P energy: -85.480 tors. eta vs tors. theta energy: -151.513 Dist. restrs. and SS energy: 15.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1808.733627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.733627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.099835 (E_RNA) where: Base-Base interactions energy: -1296.987 where: short stacking energy: -538.332 Base-Backbone interact. energy: -2.920 local terms energy: -531.192719 where: bonds (distance) C4'-P energy: -101.792 bonds (distance) P-C4' energy: -92.181 flat angles C4'-P-C4' energy: -117.806 flat angles P-C4'-P energy: -71.376 tors. eta vs tors. theta energy: -148.037 Dist. restrs. and SS energy: 22.366 (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: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1709.916547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.916547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.614569 (E_RNA) where: Base-Base interactions energy: -1209.378 where: short stacking energy: -485.018 Base-Backbone interact. energy: -4.882 local terms energy: -515.354256 where: bonds (distance) C4'-P energy: -96.623 bonds (distance) P-C4' energy: -97.981 flat angles C4'-P-C4' energy: -109.897 flat angles P-C4'-P energy: -65.353 tors. eta vs tors. theta energy: -145.500 Dist. restrs. and SS energy: 19.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1564.597242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.597242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.377324 (E_RNA) where: Base-Base interactions energy: -1117.926 where: short stacking energy: -424.277 Base-Backbone interact. energy: -0.983 local terms energy: -469.468685 where: bonds (distance) C4'-P energy: -101.050 bonds (distance) P-C4' energy: -84.097 flat angles C4'-P-C4' energy: -105.302 flat angles P-C4'-P energy: -66.261 tors. eta vs tors. theta energy: -112.758 Dist. restrs. and SS energy: 23.780 (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: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1456.815335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.815335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.663192 (E_RNA) where: Base-Base interactions energy: -1031.651 where: short stacking energy: -406.109 Base-Backbone interact. energy: -1.381 local terms energy: -455.631074 where: bonds (distance) C4'-P energy: -94.972 bonds (distance) P-C4' energy: -106.028 flat angles C4'-P-C4' energy: -99.709 flat angles P-C4'-P energy: -54.080 tors. eta vs tors. theta energy: -100.843 Dist. restrs. and SS energy: 31.848 (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: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -2241.037124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.037124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.181007 (E_RNA) where: Base-Base interactions energy: -1578.779 where: short stacking energy: -626.794 Base-Backbone interact. energy: 0.032 local terms energy: -674.433730 where: bonds (distance) C4'-P energy: -137.498 bonds (distance) P-C4' energy: -124.313 flat angles C4'-P-C4' energy: -141.194 flat angles P-C4'-P energy: -90.674 tors. eta vs tors. theta energy: -180.755 Dist. restrs. and SS energy: 12.144 (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: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -2196.938232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.938232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.182334 (E_RNA) where: Base-Base interactions energy: -1549.174 where: short stacking energy: -619.543 Base-Backbone interact. energy: -1.655 local terms energy: -665.352599 where: bonds (distance) C4'-P energy: -117.610 bonds (distance) P-C4' energy: -133.687 flat angles C4'-P-C4' energy: -137.860 flat angles P-C4'-P energy: -86.926 tors. eta vs tors. theta energy: -189.270 Dist. restrs. and SS energy: 19.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -2141.049752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.049752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.771888 (E_RNA) where: Base-Base interactions energy: -1509.991 where: short stacking energy: -590.681 Base-Backbone interact. energy: 0.256 local terms energy: -641.036896 where: bonds (distance) C4'-P energy: -112.221 bonds (distance) P-C4' energy: -118.701 flat angles C4'-P-C4' energy: -139.578 flat angles P-C4'-P energy: -94.270 tors. eta vs tors. theta energy: -176.267 Dist. restrs. and SS energy: 9.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -2039.464822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.464822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.568525 (E_RNA) where: Base-Base interactions energy: -1446.243 where: short stacking energy: -565.839 Base-Backbone interact. energy: 0.497 local terms energy: -610.822180 where: bonds (distance) C4'-P energy: -127.021 bonds (distance) P-C4' energy: -102.642 flat angles C4'-P-C4' energy: -119.702 flat angles P-C4'-P energy: -100.501 tors. eta vs tors. theta energy: -160.956 Dist. restrs. and SS energy: 17.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1949.793184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.793184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.573495 (E_RNA) where: Base-Base interactions energy: -1361.210 where: short stacking energy: -548.291 Base-Backbone interact. energy: -2.583 local terms energy: -616.780646 where: bonds (distance) C4'-P energy: -109.283 bonds (distance) P-C4' energy: -131.249 flat angles C4'-P-C4' energy: -130.274 flat angles P-C4'-P energy: -90.749 tors. eta vs tors. theta energy: -155.225 Dist. restrs. and SS energy: 30.780 (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: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1870.809055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.809055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.965425 (E_RNA) where: Base-Base interactions energy: -1301.796 where: short stacking energy: -530.034 Base-Backbone interact. energy: -0.729 local terms energy: -589.440105 where: bonds (distance) C4'-P energy: -117.634 bonds (distance) P-C4' energy: -113.923 flat angles C4'-P-C4' energy: -125.487 flat angles P-C4'-P energy: -77.633 tors. eta vs tors. theta energy: -154.763 Dist. restrs. and SS energy: 21.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1775.826594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.826594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.671413 (E_RNA) where: Base-Base interactions energy: -1267.393 where: short stacking energy: -540.671 Base-Backbone interact. energy: -4.861 local terms energy: -539.417970 where: bonds (distance) C4'-P energy: -97.775 bonds (distance) P-C4' energy: -112.462 flat angles C4'-P-C4' energy: -113.673 flat angles P-C4'-P energy: -64.436 tors. eta vs tors. theta energy: -151.071 Dist. restrs. and SS energy: 35.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1618.173370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.173370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.121142 (E_RNA) where: Base-Base interactions energy: -1139.041 where: short stacking energy: -441.588 Base-Backbone interact. energy: 2.853 local terms energy: -504.932327 where: bonds (distance) C4'-P energy: -97.230 bonds (distance) P-C4' energy: -99.010 flat angles C4'-P-C4' energy: -108.523 flat angles P-C4'-P energy: -66.311 tors. eta vs tors. theta energy: -133.860 Dist. restrs. and SS energy: 22.948 (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: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1623.026691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.026691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.760031 (E_RNA) where: Base-Base interactions energy: -1141.145 where: short stacking energy: -453.764 Base-Backbone interact. energy: 7.803 local terms energy: -510.417364 where: bonds (distance) C4'-P energy: -101.189 bonds (distance) P-C4' energy: -105.306 flat angles C4'-P-C4' energy: -105.577 flat angles P-C4'-P energy: -74.852 tors. eta vs tors. theta energy: -123.492 Dist. restrs. and SS energy: 20.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1481.339963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.339963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.425418 (E_RNA) where: Base-Base interactions energy: -1062.065 where: short stacking energy: -436.356 Base-Backbone interact. energy: 0.726 local terms energy: -444.086858 where: bonds (distance) C4'-P energy: -65.499 bonds (distance) P-C4' energy: -107.833 flat angles C4'-P-C4' energy: -107.163 flat angles P-C4'-P energy: -63.622 tors. eta vs tors. theta energy: -99.969 Dist. restrs. and SS energy: 24.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -2286.360587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.360587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.760009 (E_RNA) where: Base-Base interactions energy: -1610.984 where: short stacking energy: -643.835 Base-Backbone interact. energy: -2.851 local terms energy: -682.925105 where: bonds (distance) C4'-P energy: -123.125 bonds (distance) P-C4' energy: -137.719 flat angles C4'-P-C4' energy: -149.422 flat angles P-C4'-P energy: -97.418 tors. eta vs tors. theta energy: -175.242 Dist. restrs. and SS energy: 10.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -2182.029585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.029585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.739297 (E_RNA) where: Base-Base interactions energy: -1545.711 where: short stacking energy: -610.522 Base-Backbone interact. energy: -3.005 local terms energy: -649.024116 where: bonds (distance) C4'-P energy: -117.636 bonds (distance) P-C4' energy: -129.266 flat angles C4'-P-C4' energy: -134.019 flat angles P-C4'-P energy: -91.449 tors. eta vs tors. theta energy: -176.654 Dist. restrs. and SS energy: 15.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -2118.845172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.845172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.816070 (E_RNA) where: Base-Base interactions energy: -1489.608 where: short stacking energy: -616.828 Base-Backbone interact. energy: -4.606 local terms energy: -635.602509 where: bonds (distance) C4'-P energy: -119.399 bonds (distance) P-C4' energy: -111.934 flat angles C4'-P-C4' energy: -138.473 flat angles P-C4'-P energy: -90.626 tors. eta vs tors. theta energy: -175.170 Dist. restrs. and SS energy: 10.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -2036.357307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.357307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.644977 (E_RNA) where: Base-Base interactions energy: -1435.365 where: short stacking energy: -603.616 Base-Backbone interact. energy: -2.067 local terms energy: -614.213390 where: bonds (distance) C4'-P energy: -113.473 bonds (distance) P-C4' energy: -118.900 flat angles C4'-P-C4' energy: -121.443 flat angles P-C4'-P energy: -82.077 tors. eta vs tors. theta energy: -178.321 Dist. restrs. and SS energy: 15.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1961.452048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.452048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.724000 (E_RNA) where: Base-Base interactions energy: -1399.640 where: short stacking energy: -551.164 Base-Backbone interact. energy: -2.196 local terms energy: -593.887715 where: bonds (distance) C4'-P energy: -117.139 bonds (distance) P-C4' energy: -111.179 flat angles C4'-P-C4' energy: -130.363 flat angles P-C4'-P energy: -61.913 tors. eta vs tors. theta energy: -173.294 Dist. restrs. and SS energy: 34.272 (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: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1849.940741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.940741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.804683 (E_RNA) where: Base-Base interactions energy: -1317.004 where: short stacking energy: -551.738 Base-Backbone interact. energy: 1.082 local terms energy: -554.883093 where: bonds (distance) C4'-P energy: -104.164 bonds (distance) P-C4' energy: -99.826 flat angles C4'-P-C4' energy: -120.391 flat angles P-C4'-P energy: -80.510 tors. eta vs tors. theta energy: -149.992 Dist. restrs. and SS energy: 20.864 (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: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1786.597291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.597291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.585773 (E_RNA) where: Base-Base interactions energy: -1260.792 where: short stacking energy: -499.152 Base-Backbone interact. energy: -0.465 local terms energy: -548.329600 where: bonds (distance) C4'-P energy: -100.213 bonds (distance) P-C4' energy: -95.207 flat angles C4'-P-C4' energy: -123.118 flat angles P-C4'-P energy: -84.217 tors. eta vs tors. theta energy: -145.575 Dist. restrs. and SS energy: 22.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1641.735392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.735392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.004128 (E_RNA) where: Base-Base interactions energy: -1167.531 where: short stacking energy: -475.883 Base-Backbone interact. energy: -1.331 local terms energy: -497.141666 where: bonds (distance) C4'-P energy: -78.201 bonds (distance) P-C4' energy: -106.244 flat angles C4'-P-C4' energy: -111.635 flat angles P-C4'-P energy: -67.442 tors. eta vs tors. theta energy: -133.619 Dist. restrs. and SS energy: 24.269 (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: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1596.040904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.040904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.002489 (E_RNA) where: Base-Base interactions energy: -1123.110 where: short stacking energy: -444.308 Base-Backbone interact. energy: -4.067 local terms energy: -494.824612 where: bonds (distance) C4'-P energy: -111.705 bonds (distance) P-C4' energy: -116.188 flat angles C4'-P-C4' energy: -101.112 flat angles P-C4'-P energy: -53.962 tors. eta vs tors. theta energy: -111.858 Dist. restrs. and SS energy: 25.962 (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: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1502.580680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.580680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.527583 (E_RNA) where: Base-Base interactions energy: -1074.574 where: short stacking energy: -443.643 Base-Backbone interact. energy: -2.092 local terms energy: -451.861677 where: bonds (distance) C4'-P energy: -75.998 bonds (distance) P-C4' energy: -97.088 flat angles C4'-P-C4' energy: -111.738 flat angles P-C4'-P energy: -52.251 tors. eta vs tors. theta energy: -114.786 Dist. restrs. and SS energy: 25.947 (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: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -2241.520993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.520993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.899674 (E_RNA) where: Base-Base interactions energy: -1583.902 where: short stacking energy: -645.623 Base-Backbone interact. energy: -6.059 local terms energy: -662.938899 where: bonds (distance) C4'-P energy: -116.900 bonds (distance) P-C4' energy: -127.741 flat angles C4'-P-C4' energy: -138.793 flat angles P-C4'-P energy: -100.600 tors. eta vs tors. theta energy: -178.904 Dist. restrs. and SS energy: 11.379 (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: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -2213.928593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.928593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.154367 (E_RNA) where: Base-Base interactions energy: -1579.685 where: short stacking energy: -639.074 Base-Backbone interact. energy: -2.854 local terms energy: -645.615285 where: bonds (distance) C4'-P energy: -110.141 bonds (distance) P-C4' energy: -118.170 flat angles C4'-P-C4' energy: -134.312 flat angles P-C4'-P energy: -93.277 tors. eta vs tors. theta energy: -189.716 Dist. restrs. and SS energy: 14.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -2112.361071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.361071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.315007 (E_RNA) where: Base-Base interactions energy: -1494.430 where: short stacking energy: -612.226 Base-Backbone interact. energy: -2.624 local terms energy: -626.260880 where: bonds (distance) C4'-P energy: -118.245 bonds (distance) P-C4' energy: -109.292 flat angles C4'-P-C4' energy: -142.853 flat angles P-C4'-P energy: -87.435 tors. eta vs tors. theta energy: -168.437 Dist. restrs. and SS energy: 10.954 (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: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -2019.395982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.395982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.859306 (E_RNA) where: Base-Base interactions energy: -1410.068 where: short stacking energy: -572.041 Base-Backbone interact. energy: 1.492 local terms energy: -620.283444 where: bonds (distance) C4'-P energy: -124.409 bonds (distance) P-C4' energy: -105.155 flat angles C4'-P-C4' energy: -142.424 flat angles P-C4'-P energy: -84.489 tors. eta vs tors. theta energy: -163.806 Dist. restrs. and SS energy: 9.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1981.331921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.331921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.225736 (E_RNA) where: Base-Base interactions energy: -1406.275 where: short stacking energy: -571.156 Base-Backbone interact. energy: 3.161 local terms energy: -616.112580 where: bonds (distance) C4'-P energy: -113.514 bonds (distance) P-C4' energy: -113.352 flat angles C4'-P-C4' energy: -128.011 flat angles P-C4'-P energy: -92.666 tors. eta vs tors. theta energy: -168.568 Dist. restrs. and SS energy: 37.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1812.938729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.938729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.670286 (E_RNA) where: Base-Base interactions energy: -1277.829 where: short stacking energy: -516.643 Base-Backbone interact. energy: -4.233 local terms energy: -551.607864 where: bonds (distance) C4'-P energy: -115.449 bonds (distance) P-C4' energy: -100.799 flat angles C4'-P-C4' energy: -122.074 flat angles P-C4'-P energy: -70.408 tors. eta vs tors. theta energy: -142.878 Dist. restrs. and SS energy: 20.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1789.067624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.067624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.376428 (E_RNA) where: Base-Base interactions energy: -1276.934 where: short stacking energy: -529.082 Base-Backbone interact. energy: -1.600 local terms energy: -533.842051 where: bonds (distance) C4'-P energy: -110.659 bonds (distance) P-C4' energy: -95.322 flat angles C4'-P-C4' energy: -107.372 flat angles P-C4'-P energy: -61.331 tors. eta vs tors. theta energy: -159.158 Dist. restrs. and SS energy: 23.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1696.728347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.728347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.666715 (E_RNA) where: Base-Base interactions energy: -1201.467 where: short stacking energy: -476.189 Base-Backbone interact. energy: -2.614 local terms energy: -508.585789 where: bonds (distance) C4'-P energy: -93.914 bonds (distance) P-C4' energy: -92.934 flat angles C4'-P-C4' energy: -114.534 flat angles P-C4'-P energy: -68.449 tors. eta vs tors. theta energy: -138.755 Dist. restrs. and SS energy: 15.938 (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: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1537.085996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.085996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.157240 (E_RNA) where: Base-Base interactions energy: -1062.632 where: short stacking energy: -408.219 Base-Backbone interact. energy: -5.094 local terms energy: -494.431186 where: bonds (distance) C4'-P energy: -87.944 bonds (distance) P-C4' energy: -109.195 flat angles C4'-P-C4' energy: -118.621 flat angles P-C4'-P energy: -75.670 tors. eta vs tors. theta energy: -103.001 Dist. restrs. and SS energy: 25.071 (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: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1503.872386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.872386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.978622 (E_RNA) where: Base-Base interactions energy: -1045.227 where: short stacking energy: -434.105 Base-Backbone interact. energy: -0.897 local terms energy: -490.854854 where: bonds (distance) C4'-P energy: -109.402 bonds (distance) P-C4' energy: -106.412 flat angles C4'-P-C4' energy: -110.875 flat angles P-C4'-P energy: -73.319 tors. eta vs tors. theta energy: -90.847 Dist. restrs. and SS energy: 33.106 (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: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -2267.952378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.952378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.973904 (E_RNA) where: Base-Base interactions energy: -1597.394 where: short stacking energy: -664.896 Base-Backbone interact. energy: -1.600 local terms energy: -680.979483 where: bonds (distance) C4'-P energy: -134.024 bonds (distance) P-C4' energy: -132.285 flat angles C4'-P-C4' energy: -142.508 flat angles P-C4'-P energy: -91.669 tors. eta vs tors. theta energy: -180.493 Dist. restrs. and SS energy: 12.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -2215.639875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.639875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.309800 (E_RNA) where: Base-Base interactions energy: -1558.487 where: short stacking energy: -655.533 Base-Backbone interact. energy: -2.298 local terms energy: -671.524202 where: bonds (distance) C4'-P energy: -126.538 bonds (distance) P-C4' energy: -123.352 flat angles C4'-P-C4' energy: -130.153 flat angles P-C4'-P energy: -101.849 tors. eta vs tors. theta energy: -189.633 Dist. restrs. and SS energy: 16.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -2150.905236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.905236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.385609 (E_RNA) where: Base-Base interactions energy: -1535.001 where: short stacking energy: -616.618 Base-Backbone interact. energy: 2.618 local terms energy: -629.003005 where: bonds (distance) C4'-P energy: -110.088 bonds (distance) P-C4' energy: -106.489 flat angles C4'-P-C4' energy: -134.544 flat angles P-C4'-P energy: -98.299 tors. eta vs tors. theta energy: -179.583 Dist. restrs. and SS energy: 10.480 (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: 260 Temperature: 1.050000 Total energy: -2026.543746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.543746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.021200 (E_RNA) where: Base-Base interactions energy: -1450.817 where: short stacking energy: -570.099 Base-Backbone interact. energy: 2.312 local terms energy: -589.515658 where: bonds (distance) C4'-P energy: -99.106 bonds (distance) P-C4' energy: -115.376 flat angles C4'-P-C4' energy: -131.548 flat angles P-C4'-P energy: -84.213 tors. eta vs tors. theta energy: -159.273 Dist. restrs. and SS energy: 11.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -2000.673315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.673315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.457647 (E_RNA) where: Base-Base interactions energy: -1417.270 where: short stacking energy: -581.097 Base-Backbone interact. energy: 0.984 local terms energy: -616.171011 where: bonds (distance) C4'-P energy: -126.166 bonds (distance) P-C4' energy: -106.849 flat angles C4'-P-C4' energy: -130.228 flat angles P-C4'-P energy: -80.351 tors. eta vs tors. theta energy: -172.577 Dist. restrs. and SS energy: 31.784 (S_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: 260 Temperature: 1.150000 Total energy: -1836.394904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.394904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.134059 (E_RNA) where: Base-Base interactions energy: -1308.396 where: short stacking energy: -551.975 Base-Backbone interact. energy: 5.412 local terms energy: -562.150077 where: bonds (distance) C4'-P energy: -100.911 bonds (distance) P-C4' energy: -104.335 flat angles C4'-P-C4' energy: -117.700 flat angles P-C4'-P energy: -81.582 tors. eta vs tors. theta energy: -157.622 Dist. restrs. and SS energy: 28.739 (S_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: 260 Temperature: 1.200000 Total energy: -1793.499605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.499605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.096385 (E_RNA) where: Base-Base interactions energy: -1294.983 where: short stacking energy: -530.891 Base-Backbone interact. energy: 5.445 local terms energy: -523.558938 where: bonds (distance) C4'-P energy: -92.166 bonds (distance) P-C4' energy: -101.914 flat angles C4'-P-C4' energy: -107.658 flat angles P-C4'-P energy: -65.697 tors. eta vs tors. theta energy: -156.124 Dist. restrs. and SS energy: 19.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1643.516776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.516776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.583059 (E_RNA) where: Base-Base interactions energy: -1160.142 where: short stacking energy: -448.546 Base-Backbone interact. energy: -3.176 local terms energy: -493.265771 where: bonds (distance) C4'-P energy: -91.604 bonds (distance) P-C4' energy: -90.503 flat angles C4'-P-C4' energy: -120.167 flat angles P-C4'-P energy: -69.309 tors. eta vs tors. theta energy: -121.682 Dist. restrs. and SS energy: 13.066 (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: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1557.962191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.962191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.849287 (E_RNA) where: Base-Base interactions energy: -1087.567 where: short stacking energy: -444.663 Base-Backbone interact. energy: -1.222 local terms energy: -499.059797 where: bonds (distance) C4'-P energy: -90.075 bonds (distance) P-C4' energy: -101.845 flat angles C4'-P-C4' energy: -129.104 flat angles P-C4'-P energy: -76.716 tors. eta vs tors. theta energy: -101.319 Dist. restrs. and SS energy: 29.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1518.499202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.499202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.061999 (E_RNA) where: Base-Base interactions energy: -1076.437 where: short stacking energy: -452.060 Base-Backbone interact. energy: -0.792 local terms energy: -480.833182 where: bonds (distance) C4'-P energy: -84.191 bonds (distance) P-C4' energy: -116.092 flat angles C4'-P-C4' energy: -93.243 flat angles P-C4'-P energy: -63.787 tors. eta vs tors. theta energy: -123.520 Dist. restrs. and SS energy: 39.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -2250.093595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.093595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.692621 (E_RNA) where: Base-Base interactions energy: -1591.774 where: short stacking energy: -638.988 Base-Backbone interact. energy: -3.054 local terms energy: -667.864523 where: bonds (distance) C4'-P energy: -117.495 bonds (distance) P-C4' energy: -136.631 flat angles C4'-P-C4' energy: -135.989 flat angles P-C4'-P energy: -94.761 tors. eta vs tors. theta energy: -182.988 Dist. restrs. and SS energy: 12.599 (S_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: 261 Temperature: 0.950000 Total energy: -2197.428782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.428782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.275722 (E_RNA) where: Base-Base interactions energy: -1561.107 where: short stacking energy: -623.295 Base-Backbone interact. energy: -5.098 local terms energy: -645.070486 where: bonds (distance) C4'-P energy: -120.512 bonds (distance) P-C4' energy: -116.765 flat angles C4'-P-C4' energy: -134.054 flat angles P-C4'-P energy: -88.030 tors. eta vs tors. theta energy: -185.710 Dist. restrs. and SS energy: 13.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -2111.770903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.770903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.823186 (E_RNA) where: Base-Base interactions energy: -1480.547 where: short stacking energy: -593.864 Base-Backbone interact. energy: -4.353 local terms energy: -636.922446 where: bonds (distance) C4'-P energy: -113.936 bonds (distance) P-C4' energy: -122.392 flat angles C4'-P-C4' energy: -127.174 flat angles P-C4'-P energy: -94.515 tors. eta vs tors. theta energy: -178.904 Dist. restrs. and SS energy: 10.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -2065.991784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.991784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.635679 (E_RNA) where: Base-Base interactions energy: -1449.168 where: short stacking energy: -579.016 Base-Backbone interact. energy: -3.068 local terms energy: -629.398793 where: bonds (distance) C4'-P energy: -100.684 bonds (distance) P-C4' energy: -128.756 flat angles C4'-P-C4' energy: -132.934 flat angles P-C4'-P energy: -86.585 tors. eta vs tors. theta energy: -180.439 Dist. restrs. and SS energy: 15.644 (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: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1930.705256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.705256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.548155 (E_RNA) where: Base-Base interactions energy: -1368.366 where: short stacking energy: -527.503 Base-Backbone interact. energy: 0.899 local terms energy: -593.080736 where: bonds (distance) C4'-P energy: -125.382 bonds (distance) P-C4' energy: -101.361 flat angles C4'-P-C4' energy: -129.865 flat angles P-C4'-P energy: -87.990 tors. eta vs tors. theta energy: -148.482 Dist. restrs. and SS energy: 29.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1854.492964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.492964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.271357 (E_RNA) where: Base-Base interactions energy: -1302.079 where: short stacking energy: -525.829 Base-Backbone interact. energy: -2.510 local terms energy: -568.682811 where: bonds (distance) C4'-P energy: -106.372 bonds (distance) P-C4' energy: -116.922 flat angles C4'-P-C4' energy: -115.265 flat angles P-C4'-P energy: -79.468 tors. eta vs tors. theta energy: -150.656 Dist. restrs. and SS energy: 18.778 (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: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1789.490538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.490538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.902722 (E_RNA) where: Base-Base interactions energy: -1260.752 where: short stacking energy: -502.506 Base-Backbone interact. energy: -2.566 local terms energy: -552.585356 where: bonds (distance) C4'-P energy: -102.801 bonds (distance) P-C4' energy: -118.914 flat angles C4'-P-C4' energy: -124.491 flat angles P-C4'-P energy: -74.131 tors. eta vs tors. theta energy: -132.249 Dist. restrs. and SS energy: 26.412 (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: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1658.815009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.815009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.084808 (E_RNA) where: Base-Base interactions energy: -1153.018 where: short stacking energy: -477.606 Base-Backbone interact. energy: -1.172 local terms energy: -520.894884 where: bonds (distance) C4'-P energy: -103.302 bonds (distance) P-C4' energy: -104.689 flat angles C4'-P-C4' energy: -107.645 flat angles P-C4'-P energy: -77.378 tors. eta vs tors. theta energy: -127.882 Dist. restrs. and SS energy: 16.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1589.428535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.428535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.592557 (E_RNA) where: Base-Base interactions energy: -1128.679 where: short stacking energy: -441.773 Base-Backbone interact. energy: 0.327 local terms energy: -483.240942 where: bonds (distance) C4'-P energy: -108.075 bonds (distance) P-C4' energy: -84.487 flat angles C4'-P-C4' energy: -107.982 flat angles P-C4'-P energy: -63.165 tors. eta vs tors. theta energy: -119.531 Dist. restrs. and SS energy: 22.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1498.990051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.990051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.250788 (E_RNA) where: Base-Base interactions energy: -1098.522 where: short stacking energy: -419.993 Base-Backbone interact. energy: 3.025 local terms energy: -433.754314 where: bonds (distance) C4'-P energy: -80.837 bonds (distance) P-C4' energy: -88.234 flat angles C4'-P-C4' energy: -99.581 flat angles P-C4'-P energy: -52.882 tors. eta vs tors. theta energy: -112.220 Dist. restrs. and SS energy: 30.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -2239.654586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.654586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.386508 (E_RNA) where: Base-Base interactions energy: -1591.336 where: short stacking energy: -644.912 Base-Backbone interact. energy: -3.827 local terms energy: -655.223336 where: bonds (distance) C4'-P energy: -127.038 bonds (distance) P-C4' energy: -124.696 flat angles C4'-P-C4' energy: -130.715 flat angles P-C4'-P energy: -95.130 tors. eta vs tors. theta energy: -177.645 Dist. restrs. and SS energy: 10.732 (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: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -2197.314134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.314134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.526094 (E_RNA) where: Base-Base interactions energy: -1547.074 where: short stacking energy: -630.224 Base-Backbone interact. energy: -1.758 local terms energy: -667.693985 where: bonds (distance) C4'-P energy: -123.508 bonds (distance) P-C4' energy: -126.005 flat angles C4'-P-C4' energy: -141.894 flat angles P-C4'-P energy: -98.718 tors. eta vs tors. theta energy: -177.569 Dist. restrs. and SS energy: 19.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -2124.193256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.193256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.470739 (E_RNA) where: Base-Base interactions energy: -1507.034 where: short stacking energy: -607.870 Base-Backbone interact. energy: -2.731 local terms energy: -625.706560 where: bonds (distance) C4'-P energy: -108.833 bonds (distance) P-C4' energy: -108.829 flat angles C4'-P-C4' energy: -139.852 flat angles P-C4'-P energy: -91.788 tors. eta vs tors. theta energy: -176.405 Dist. restrs. and SS energy: 11.277 (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: 262 Temperature: 1.050000 Total energy: -2049.453726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.453726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.871020 (E_RNA) where: Base-Base interactions energy: -1460.841 where: short stacking energy: -589.371 Base-Backbone interact. energy: -3.882 local terms energy: -598.147569 where: bonds (distance) C4'-P energy: -111.958 bonds (distance) P-C4' energy: -106.068 flat angles C4'-P-C4' energy: -133.413 flat angles P-C4'-P energy: -74.487 tors. eta vs tors. theta energy: -172.221 Dist. restrs. and SS energy: 13.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1928.889481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.889481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.885436 (E_RNA) where: Base-Base interactions energy: -1342.683 where: short stacking energy: -538.291 Base-Backbone interact. energy: 5.515 local terms energy: -604.717462 where: bonds (distance) C4'-P energy: -115.870 bonds (distance) P-C4' energy: -113.307 flat angles C4'-P-C4' energy: -117.177 flat angles P-C4'-P energy: -90.045 tors. eta vs tors. theta energy: -168.319 Dist. restrs. and SS energy: 12.996 (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: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1885.270449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.270449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.689819 (E_RNA) where: Base-Base interactions energy: -1354.570 where: short stacking energy: -527.237 Base-Backbone interact. energy: -2.656 local terms energy: -552.463651 where: bonds (distance) C4'-P energy: -94.153 bonds (distance) P-C4' energy: -104.156 flat angles C4'-P-C4' energy: -115.188 flat angles P-C4'-P energy: -76.898 tors. eta vs tors. theta energy: -162.068 Dist. restrs. and SS energy: 24.419 (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: 262 Temperature: 1.200000 Total energy: -1734.978314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.978314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.742995 (E_RNA) where: Base-Base interactions energy: -1230.568 where: short stacking energy: -468.162 Base-Backbone interact. energy: -1.721 local terms energy: -531.453751 where: bonds (distance) C4'-P energy: -96.983 bonds (distance) P-C4' energy: -104.582 flat angles C4'-P-C4' energy: -130.950 flat angles P-C4'-P energy: -58.113 tors. eta vs tors. theta energy: -140.825 Dist. restrs. and SS energy: 28.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1673.849506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.849506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.155039 (E_RNA) where: Base-Base interactions energy: -1180.056 where: short stacking energy: -474.136 Base-Backbone interact. energy: 0.887 local terms energy: -507.985906 where: bonds (distance) C4'-P energy: -83.061 bonds (distance) P-C4' energy: -123.718 flat angles C4'-P-C4' energy: -96.061 flat angles P-C4'-P energy: -69.035 tors. eta vs tors. theta energy: -136.111 Dist. restrs. and SS energy: 13.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1557.458134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.458134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.891960 (E_RNA) where: Base-Base interactions energy: -1061.203 where: short stacking energy: -423.496 Base-Backbone interact. energy: -0.919 local terms energy: -514.769185 where: bonds (distance) C4'-P energy: -109.712 bonds (distance) P-C4' energy: -102.208 flat angles C4'-P-C4' energy: -129.626 flat angles P-C4'-P energy: -65.165 tors. eta vs tors. theta energy: -108.058 Dist. restrs. and SS energy: 19.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1451.038899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.038899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.262559 (E_RNA) where: Base-Base interactions energy: -1038.359 where: short stacking energy: -402.390 Base-Backbone interact. energy: -1.797 local terms energy: -438.106759 where: bonds (distance) C4'-P energy: -81.677 bonds (distance) P-C4' energy: -97.291 flat angles C4'-P-C4' energy: -85.077 flat angles P-C4'-P energy: -75.538 tors. eta vs tors. theta energy: -98.524 Dist. restrs. and SS energy: 27.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -2231.577214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.577214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.017126 (E_RNA) where: Base-Base interactions energy: -1584.409 where: short stacking energy: -647.956 Base-Backbone interact. energy: -2.428 local terms energy: -654.180316 where: bonds (distance) C4'-P energy: -122.265 bonds (distance) P-C4' energy: -120.590 flat angles C4'-P-C4' energy: -142.272 flat angles P-C4'-P energy: -81.900 tors. eta vs tors. theta energy: -187.154 Dist. restrs. and SS energy: 9.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -2216.420043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.420043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.383417 (E_RNA) where: Base-Base interactions energy: -1562.959 where: short stacking energy: -653.320 Base-Backbone interact. energy: -0.277 local terms energy: -671.147511 where: bonds (distance) C4'-P energy: -128.876 bonds (distance) P-C4' energy: -121.104 flat angles C4'-P-C4' energy: -139.817 flat angles P-C4'-P energy: -96.696 tors. eta vs tors. theta energy: -184.655 Dist. restrs. and SS energy: 17.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -2120.507182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.507182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.682847 (E_RNA) where: Base-Base interactions energy: -1471.768 where: short stacking energy: -595.621 Base-Backbone interact. energy: 1.131 local terms energy: -660.045549 where: bonds (distance) C4'-P energy: -122.889 bonds (distance) P-C4' energy: -132.349 flat angles C4'-P-C4' energy: -137.194 flat angles P-C4'-P energy: -98.499 tors. eta vs tors. theta energy: -169.114 Dist. restrs. and SS energy: 10.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -2014.342697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.342697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.357031 (E_RNA) where: Base-Base interactions energy: -1391.240 where: short stacking energy: -548.056 Base-Backbone interact. energy: -2.548 local terms energy: -633.569210 where: bonds (distance) C4'-P energy: -109.900 bonds (distance) P-C4' energy: -118.471 flat angles C4'-P-C4' energy: -138.123 flat angles P-C4'-P energy: -106.085 tors. eta vs tors. theta energy: -160.990 Dist. restrs. and SS energy: 13.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1980.838223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.838223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.664645 (E_RNA) where: Base-Base interactions energy: -1375.756 where: short stacking energy: -595.430 Base-Backbone interact. energy: -0.906 local terms energy: -618.002470 where: bonds (distance) C4'-P energy: -124.307 bonds (distance) P-C4' energy: -110.560 flat angles C4'-P-C4' energy: -126.896 flat angles P-C4'-P energy: -85.981 tors. eta vs tors. theta energy: -170.258 Dist. restrs. and SS energy: 13.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1904.906594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.906594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.446917 (E_RNA) where: Base-Base interactions energy: -1313.617 where: short stacking energy: -547.669 Base-Backbone interact. energy: 4.546 local terms energy: -618.376107 where: bonds (distance) C4'-P energy: -117.766 bonds (distance) P-C4' energy: -108.092 flat angles C4'-P-C4' energy: -148.690 flat angles P-C4'-P energy: -84.341 tors. eta vs tors. theta energy: -159.487 Dist. restrs. and SS energy: 22.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1755.733337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.733337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.365267 (E_RNA) where: Base-Base interactions energy: -1243.496 where: short stacking energy: -517.614 Base-Backbone interact. energy: -5.659 local terms energy: -525.209918 where: bonds (distance) C4'-P energy: -86.694 bonds (distance) P-C4' energy: -93.254 flat angles C4'-P-C4' energy: -117.885 flat angles P-C4'-P energy: -78.556 tors. eta vs tors. theta energy: -148.821 Dist. restrs. and SS energy: 18.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1644.604528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.604528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.475039 (E_RNA) where: Base-Base interactions energy: -1182.724 where: short stacking energy: -457.423 Base-Backbone interact. energy: 0.402 local terms energy: -477.153325 where: bonds (distance) C4'-P energy: -96.364 bonds (distance) P-C4' energy: -90.599 flat angles C4'-P-C4' energy: -103.390 flat angles P-C4'-P energy: -54.271 tors. eta vs tors. theta energy: -132.529 Dist. restrs. and SS energy: 14.871 (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: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1554.668823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.668823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.725341 (E_RNA) where: Base-Base interactions energy: -1105.445 where: short stacking energy: -429.727 Base-Backbone interact. energy: 6.111 local terms energy: -476.391449 where: bonds (distance) C4'-P energy: -98.392 bonds (distance) P-C4' energy: -109.454 flat angles C4'-P-C4' energy: -92.293 flat angles P-C4'-P energy: -70.903 tors. eta vs tors. theta energy: -105.350 Dist. restrs. and SS energy: 21.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1454.236324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.236324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.825972 (E_RNA) where: Base-Base interactions energy: -1025.421 where: short stacking energy: -405.978 Base-Backbone interact. energy: 1.365 local terms energy: -452.770398 where: bonds (distance) C4'-P energy: -87.782 bonds (distance) P-C4' energy: -111.409 flat angles C4'-P-C4' energy: -92.429 flat angles P-C4'-P energy: -62.791 tors. eta vs tors. theta energy: -98.359 Dist. restrs. and SS energy: 22.590 (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: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -2242.976239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.976239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.220730 (E_RNA) where: Base-Base interactions energy: -1593.389 where: short stacking energy: -651.974 Base-Backbone interact. energy: -0.935 local terms energy: -658.896966 where: bonds (distance) C4'-P energy: -133.546 bonds (distance) P-C4' energy: -113.858 flat angles C4'-P-C4' energy: -135.430 flat angles P-C4'-P energy: -95.470 tors. eta vs tors. theta energy: -180.593 Dist. restrs. and SS energy: 10.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -2173.950734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.950734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.267464 (E_RNA) where: Base-Base interactions energy: -1529.021 where: short stacking energy: -627.182 Base-Backbone interact. energy: -2.994 local terms energy: -657.251736 where: bonds (distance) C4'-P energy: -119.961 bonds (distance) P-C4' energy: -135.433 flat angles C4'-P-C4' energy: -134.325 flat angles P-C4'-P energy: -84.141 tors. eta vs tors. theta energy: -183.391 Dist. restrs. and SS energy: 15.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -2074.346161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.346161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.142068 (E_RNA) where: Base-Base interactions energy: -1453.657 where: short stacking energy: -600.764 Base-Backbone interact. energy: -3.031 local terms energy: -631.454407 where: bonds (distance) C4'-P energy: -110.982 bonds (distance) P-C4' energy: -119.620 flat angles C4'-P-C4' energy: -139.966 flat angles P-C4'-P energy: -90.952 tors. eta vs tors. theta energy: -169.934 Dist. restrs. and SS energy: 13.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -2086.522371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.522371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.701186 (E_RNA) where: Base-Base interactions energy: -1460.129 where: short stacking energy: -600.406 Base-Backbone interact. energy: 2.661 local terms energy: -640.233081 where: bonds (distance) C4'-P energy: -125.303 bonds (distance) P-C4' energy: -118.556 flat angles C4'-P-C4' energy: -139.135 flat angles P-C4'-P energy: -79.812 tors. eta vs tors. theta energy: -177.427 Dist. restrs. and SS energy: 11.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1987.636325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.636325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.402534 (E_RNA) where: Base-Base interactions energy: -1381.167 where: short stacking energy: -583.902 Base-Backbone interact. energy: -1.392 local terms energy: -619.843848 where: bonds (distance) C4'-P energy: -105.189 bonds (distance) P-C4' energy: -112.289 flat angles C4'-P-C4' energy: -134.517 flat angles P-C4'-P energy: -92.962 tors. eta vs tors. theta energy: -174.887 Dist. restrs. and SS energy: 14.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1913.456326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.456326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.187610 (E_RNA) where: Base-Base interactions energy: -1351.368 where: short stacking energy: -542.367 Base-Backbone interact. energy: -6.769 local terms energy: -578.051007 where: bonds (distance) C4'-P energy: -103.268 bonds (distance) P-C4' energy: -87.145 flat angles C4'-P-C4' energy: -128.785 flat angles P-C4'-P energy: -89.878 tors. eta vs tors. theta energy: -168.974 Dist. restrs. and SS energy: 22.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1756.362047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.362047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.309224 (E_RNA) where: Base-Base interactions energy: -1247.790 where: short stacking energy: -489.241 Base-Backbone interact. energy: 1.263 local terms energy: -518.782060 where: bonds (distance) C4'-P energy: -95.906 bonds (distance) P-C4' energy: -107.575 flat angles C4'-P-C4' energy: -118.901 flat angles P-C4'-P energy: -63.947 tors. eta vs tors. theta energy: -132.452 Dist. restrs. and SS energy: 8.947 (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: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1743.425887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.425887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.556847 (E_RNA) where: Base-Base interactions energy: -1241.785 where: short stacking energy: -478.616 Base-Backbone interact. energy: -0.795 local terms energy: -523.977420 where: bonds (distance) C4'-P energy: -113.605 bonds (distance) P-C4' energy: -108.176 flat angles C4'-P-C4' energy: -100.541 flat angles P-C4'-P energy: -63.611 tors. eta vs tors. theta energy: -138.046 Dist. restrs. and SS energy: 23.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1522.046926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.046926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.990478 (E_RNA) where: Base-Base interactions energy: -1069.211 where: short stacking energy: -447.816 Base-Backbone interact. energy: 5.165 local terms energy: -489.944711 where: bonds (distance) C4'-P energy: -98.757 bonds (distance) P-C4' energy: -88.737 flat angles C4'-P-C4' energy: -124.968 flat angles P-C4'-P energy: -54.654 tors. eta vs tors. theta energy: -122.828 Dist. restrs. and SS energy: 31.944 (S_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: 264 Temperature: 1.350000 Total energy: -1460.235665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.235665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.726586 (E_RNA) where: Base-Base interactions energy: -1022.161 where: short stacking energy: -434.655 Base-Backbone interact. energy: -2.467 local terms energy: -469.099014 where: bonds (distance) C4'-P energy: -97.907 bonds (distance) P-C4' energy: -97.657 flat angles C4'-P-C4' energy: -99.932 flat angles P-C4'-P energy: -65.318 tors. eta vs tors. theta energy: -108.284 Dist. restrs. and SS energy: 33.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -2252.150486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.150486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.108087 (E_RNA) where: Base-Base interactions energy: -1590.796 where: short stacking energy: -643.311 Base-Backbone interact. energy: -0.397 local terms energy: -672.914960 where: bonds (distance) C4'-P energy: -129.389 bonds (distance) P-C4' energy: -130.398 flat angles C4'-P-C4' energy: -139.531 flat angles P-C4'-P energy: -92.133 tors. eta vs tors. theta energy: -181.464 Dist. restrs. and SS energy: 11.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -2177.211525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.211525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.315225 (E_RNA) where: Base-Base interactions energy: -1536.070 where: short stacking energy: -620.092 Base-Backbone interact. energy: -6.134 local terms energy: -651.110941 where: bonds (distance) C4'-P energy: -114.280 bonds (distance) P-C4' energy: -131.911 flat angles C4'-P-C4' energy: -134.501 flat angles P-C4'-P energy: -83.230 tors. eta vs tors. theta energy: -187.189 Dist. restrs. and SS energy: 16.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -2063.111846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.111846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.904483 (E_RNA) where: Base-Base interactions energy: -1451.818 where: short stacking energy: -587.447 Base-Backbone interact. energy: -0.264 local terms energy: -623.821689 where: bonds (distance) C4'-P energy: -97.493 bonds (distance) P-C4' energy: -125.480 flat angles C4'-P-C4' energy: -142.741 flat angles P-C4'-P energy: -95.234 tors. eta vs tors. theta energy: -162.874 Dist. restrs. and SS energy: 12.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -2075.517420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.517420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.850823 (E_RNA) where: Base-Base interactions energy: -1452.131 where: short stacking energy: -581.848 Base-Backbone interact. energy: -1.608 local terms energy: -634.112140 where: bonds (distance) C4'-P energy: -122.712 bonds (distance) P-C4' energy: -127.611 flat angles C4'-P-C4' energy: -137.675 flat angles P-C4'-P energy: -75.237 tors. eta vs tors. theta energy: -170.876 Dist. restrs. and SS energy: 12.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1939.585725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.585725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.383583 (E_RNA) where: Base-Base interactions energy: -1366.523 where: short stacking energy: -568.863 Base-Backbone interact. energy: -2.345 local terms energy: -583.515261 where: bonds (distance) C4'-P energy: -93.136 bonds (distance) P-C4' energy: -115.907 flat angles C4'-P-C4' energy: -119.951 flat angles P-C4'-P energy: -86.481 tors. eta vs tors. theta energy: -168.040 Dist. restrs. and SS energy: 12.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1899.593190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.593190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.495553 (E_RNA) where: Base-Base interactions energy: -1346.825 where: short stacking energy: -542.500 Base-Backbone interact. energy: -3.566 local terms energy: -583.104775 where: bonds (distance) C4'-P energy: -113.048 bonds (distance) P-C4' energy: -109.835 flat angles C4'-P-C4' energy: -112.957 flat angles P-C4'-P energy: -88.033 tors. eta vs tors. theta energy: -159.231 Dist. restrs. and SS energy: 33.902 (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: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1673.945819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.945819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.600401 (E_RNA) where: Base-Base interactions energy: -1156.420 where: short stacking energy: -445.618 Base-Backbone interact. energy: -1.048 local terms energy: -525.132107 where: bonds (distance) C4'-P energy: -103.354 bonds (distance) P-C4' energy: -108.922 flat angles C4'-P-C4' energy: -116.798 flat angles P-C4'-P energy: -71.217 tors. eta vs tors. theta energy: -124.841 Dist. restrs. and SS energy: 8.655 (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: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1803.320680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.320680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.332888 (E_RNA) where: Base-Base interactions energy: -1255.736 where: short stacking energy: -516.537 Base-Backbone interact. energy: -5.037 local terms energy: -555.560354 where: bonds (distance) C4'-P energy: -90.122 bonds (distance) P-C4' energy: -117.930 flat angles C4'-P-C4' energy: -129.216 flat angles P-C4'-P energy: -81.292 tors. eta vs tors. theta energy: -137.001 Dist. restrs. and SS energy: 13.012 (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: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1466.458857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.458857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.483586 (E_RNA) where: Base-Base interactions energy: -973.375 where: short stacking energy: -387.446 Base-Backbone interact. energy: 4.101 local terms energy: -518.209392 where: bonds (distance) C4'-P energy: -105.681 bonds (distance) P-C4' energy: -112.692 flat angles C4'-P-C4' energy: -116.555 flat angles P-C4'-P energy: -64.796 tors. eta vs tors. theta energy: -118.486 Dist. restrs. and SS energy: 21.025 (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: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1472.825991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.825991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.847123 (E_RNA) where: Base-Base interactions energy: -1069.191 where: short stacking energy: -438.521 Base-Backbone interact. energy: 2.148 local terms energy: -428.803890 where: bonds (distance) C4'-P energy: -68.449 bonds (distance) P-C4' energy: -90.343 flat angles C4'-P-C4' energy: -102.974 flat angles P-C4'-P energy: -56.883 tors. eta vs tors. theta energy: -110.155 Dist. restrs. and SS energy: 23.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -2277.184264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.184264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.310212 (E_RNA) where: Base-Base interactions energy: -1614.365 where: short stacking energy: -655.469 Base-Backbone interact. energy: -2.836 local terms energy: -671.109179 where: bonds (distance) C4'-P energy: -131.747 bonds (distance) P-C4' energy: -126.051 flat angles C4'-P-C4' energy: -148.335 flat angles P-C4'-P energy: -84.106 tors. eta vs tors. theta energy: -180.869 Dist. restrs. and SS energy: 11.126 (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: 266 Temperature: 0.950000 Total energy: -2173.492572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.492572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.572619 (E_RNA) where: Base-Base interactions energy: -1526.299 where: short stacking energy: -615.906 Base-Backbone interact. energy: -3.104 local terms energy: -659.169769 where: bonds (distance) C4'-P energy: -119.682 bonds (distance) P-C4' energy: -119.131 flat angles C4'-P-C4' energy: -133.654 flat angles P-C4'-P energy: -93.283 tors. eta vs tors. theta energy: -193.420 Dist. restrs. and SS energy: 15.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -2113.407818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.407818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.452516 (E_RNA) where: Base-Base interactions energy: -1493.720 where: short stacking energy: -614.677 Base-Backbone interact. energy: -3.561 local terms energy: -629.171725 where: bonds (distance) C4'-P energy: -110.286 bonds (distance) P-C4' energy: -105.906 flat angles C4'-P-C4' energy: -133.347 flat angles P-C4'-P energy: -102.191 tors. eta vs tors. theta energy: -177.443 Dist. restrs. and SS energy: 13.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -2024.346674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.346674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.961161 (E_RNA) where: Base-Base interactions energy: -1424.903 where: short stacking energy: -578.390 Base-Backbone interact. energy: -4.098 local terms energy: -612.960035 where: bonds (distance) C4'-P energy: -110.778 bonds (distance) P-C4' energy: -120.873 flat angles C4'-P-C4' energy: -128.301 flat angles P-C4'-P energy: -83.916 tors. eta vs tors. theta energy: -169.092 Dist. restrs. and SS energy: 17.614 (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: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1966.229619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.229619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.647296 (E_RNA) where: Base-Base interactions energy: -1390.311 where: short stacking energy: -578.847 Base-Backbone interact. energy: -3.322 local terms energy: -593.014400 where: bonds (distance) C4'-P energy: -109.662 bonds (distance) P-C4' energy: -112.819 flat angles C4'-P-C4' energy: -134.377 flat angles P-C4'-P energy: -72.714 tors. eta vs tors. theta energy: -163.442 Dist. restrs. and SS energy: 20.418 (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: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1874.041437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.041437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.370806 (E_RNA) where: Base-Base interactions energy: -1324.322 where: short stacking energy: -538.448 Base-Backbone interact. energy: -1.471 local terms energy: -579.578114 where: bonds (distance) C4'-P energy: -105.675 bonds (distance) P-C4' energy: -111.439 flat angles C4'-P-C4' energy: -128.742 flat angles P-C4'-P energy: -82.349 tors. eta vs tors. theta energy: -151.373 Dist. restrs. and SS energy: 31.329 (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: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1805.077100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.077100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.247340 (E_RNA) where: Base-Base interactions energy: -1253.754 where: short stacking energy: -495.017 Base-Backbone interact. energy: -3.539 local terms energy: -561.954178 where: bonds (distance) C4'-P energy: -116.415 bonds (distance) P-C4' energy: -103.413 flat angles C4'-P-C4' energy: -134.722 flat angles P-C4'-P energy: -69.955 tors. eta vs tors. theta energy: -137.449 Dist. restrs. and SS energy: 14.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1648.472308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.472308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.061999 (E_RNA) where: Base-Base interactions energy: -1176.561 where: short stacking energy: -452.035 Base-Backbone interact. energy: -0.656 local terms energy: -488.845088 where: bonds (distance) C4'-P energy: -96.955 bonds (distance) P-C4' energy: -77.493 flat angles C4'-P-C4' energy: -121.584 flat angles P-C4'-P energy: -72.307 tors. eta vs tors. theta energy: -120.507 Dist. restrs. and SS energy: 17.590 (S_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: 266 Temperature: 1.300000 Total energy: -1515.448898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.448898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.847245 (E_RNA) where: Base-Base interactions energy: -1058.507 where: short stacking energy: -445.729 Base-Backbone interact. energy: -0.263 local terms energy: -491.077910 where: bonds (distance) C4'-P energy: -102.901 bonds (distance) P-C4' energy: -92.339 flat angles C4'-P-C4' energy: -110.477 flat angles P-C4'-P energy: -65.179 tors. eta vs tors. theta energy: -120.181 Dist. restrs. and SS energy: 34.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1373.278278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.278278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.975567 (E_RNA) where: Base-Base interactions energy: -972.520 where: short stacking energy: -394.323 Base-Backbone interact. energy: 4.608 local terms energy: -430.063168 where: bonds (distance) C4'-P energy: -68.318 bonds (distance) P-C4' energy: -88.004 flat angles C4'-P-C4' energy: -106.333 flat angles P-C4'-P energy: -66.666 tors. eta vs tors. theta energy: -100.742 Dist. restrs. and SS energy: 24.697 (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: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -2278.411978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.411978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.154978 (E_RNA) where: Base-Base interactions energy: -1612.400 where: short stacking energy: -652.739 Base-Backbone interact. energy: 1.048 local terms energy: -677.802556 where: bonds (distance) C4'-P energy: -119.559 bonds (distance) P-C4' energy: -131.542 flat angles C4'-P-C4' energy: -149.945 flat angles P-C4'-P energy: -91.860 tors. eta vs tors. theta energy: -184.897 Dist. restrs. and SS energy: 10.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -2172.019658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.019658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.568323 (E_RNA) where: Base-Base interactions energy: -1530.442 where: short stacking energy: -617.613 Base-Backbone interact. energy: -2.163 local terms energy: -653.963206 where: bonds (distance) C4'-P energy: -122.803 bonds (distance) P-C4' energy: -127.879 flat angles C4'-P-C4' energy: -137.747 flat angles P-C4'-P energy: -84.507 tors. eta vs tors. theta energy: -181.027 Dist. restrs. and SS energy: 14.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -2096.246935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.246935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.944487 (E_RNA) where: Base-Base interactions energy: -1447.686 where: short stacking energy: -584.175 Base-Backbone interact. energy: -2.308 local terms energy: -659.950620 where: bonds (distance) C4'-P energy: -114.081 bonds (distance) P-C4' energy: -126.617 flat angles C4'-P-C4' energy: -146.001 flat angles P-C4'-P energy: -90.795 tors. eta vs tors. theta energy: -182.457 Dist. restrs. and SS energy: 13.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -2031.190256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.190256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.185683 (E_RNA) where: Base-Base interactions energy: -1429.386 where: short stacking energy: -592.758 Base-Backbone interact. energy: -0.244 local terms energy: -617.555536 where: bonds (distance) C4'-P energy: -118.105 bonds (distance) P-C4' energy: -115.426 flat angles C4'-P-C4' energy: -132.572 flat angles P-C4'-P energy: -82.357 tors. eta vs tors. theta energy: -169.096 Dist. restrs. and SS energy: 15.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1969.947875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.947875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.994001 (E_RNA) where: Base-Base interactions energy: -1360.730 where: short stacking energy: -553.224 Base-Backbone interact. energy: -4.502 local terms energy: -617.762527 where: bonds (distance) C4'-P energy: -130.542 bonds (distance) P-C4' energy: -126.847 flat angles C4'-P-C4' energy: -125.776 flat angles P-C4'-P energy: -71.823 tors. eta vs tors. theta energy: -162.776 Dist. restrs. and SS energy: 13.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1889.236183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.236183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.720977 (E_RNA) where: Base-Base interactions energy: -1365.217 where: short stacking energy: -572.461 Base-Backbone interact. energy: -3.529 local terms energy: -546.974444 where: bonds (distance) C4'-P energy: -105.560 bonds (distance) P-C4' energy: -105.904 flat angles C4'-P-C4' energy: -122.915 flat angles P-C4'-P energy: -58.819 tors. eta vs tors. theta energy: -153.776 Dist. restrs. and SS energy: 26.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1772.017601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.017601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.953369 (E_RNA) where: Base-Base interactions energy: -1259.353 where: short stacking energy: -487.086 Base-Backbone interact. energy: 1.448 local terms energy: -527.048697 where: bonds (distance) C4'-P energy: -107.599 bonds (distance) P-C4' energy: -107.979 flat angles C4'-P-C4' energy: -113.989 flat angles P-C4'-P energy: -63.396 tors. eta vs tors. theta energy: -134.086 Dist. restrs. and SS energy: 12.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1685.131115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.131115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.451585 (E_RNA) where: Base-Base interactions energy: -1194.979 where: short stacking energy: -485.830 Base-Backbone interact. energy: -3.120 local terms energy: -505.352641 where: bonds (distance) C4'-P energy: -102.721 bonds (distance) P-C4' energy: -96.088 flat angles C4'-P-C4' energy: -116.534 flat angles P-C4'-P energy: -58.291 tors. eta vs tors. theta energy: -131.719 Dist. restrs. and SS energy: 18.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1591.992578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.992578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.320166 (E_RNA) where: Base-Base interactions energy: -1122.074 where: short stacking energy: -463.461 Base-Backbone interact. energy: -5.414 local terms energy: -494.832985 where: bonds (distance) C4'-P energy: -92.480 bonds (distance) P-C4' energy: -88.958 flat angles C4'-P-C4' energy: -118.235 flat angles P-C4'-P energy: -79.246 tors. eta vs tors. theta energy: -115.914 Dist. restrs. and SS energy: 30.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1373.837039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.837039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.911620 (E_RNA) where: Base-Base interactions energy: -955.487 where: short stacking energy: -394.723 Base-Backbone interact. energy: -5.318 local terms energy: -447.106295 where: bonds (distance) C4'-P energy: -103.632 bonds (distance) P-C4' energy: -83.219 flat angles C4'-P-C4' energy: -109.298 flat angles P-C4'-P energy: -54.730 tors. eta vs tors. theta energy: -96.227 Dist. restrs. and SS energy: 34.075 (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: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -2242.540705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.540705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.697758 (E_RNA) where: Base-Base interactions energy: -1602.290 where: short stacking energy: -631.904 Base-Backbone interact. energy: -2.551 local terms energy: -646.856266 where: bonds (distance) C4'-P energy: -112.041 bonds (distance) P-C4' energy: -125.248 flat angles C4'-P-C4' energy: -144.342 flat angles P-C4'-P energy: -88.492 tors. eta vs tors. theta energy: -176.734 Dist. restrs. and SS energy: 9.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -2154.645913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.645913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.833897 (E_RNA) where: Base-Base interactions energy: -1505.009 where: short stacking energy: -607.822 Base-Backbone interact. energy: -0.819 local terms energy: -670.005212 where: bonds (distance) C4'-P energy: -125.176 bonds (distance) P-C4' energy: -123.440 flat angles C4'-P-C4' energy: -137.122 flat angles P-C4'-P energy: -95.463 tors. eta vs tors. theta energy: -188.804 Dist. restrs. and SS energy: 21.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -2106.244627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.244627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.000190 (E_RNA) where: Base-Base interactions energy: -1483.827 where: short stacking energy: -566.567 Base-Backbone interact. energy: -1.633 local terms energy: -635.540225 where: bonds (distance) C4'-P energy: -118.946 bonds (distance) P-C4' energy: -117.475 flat angles C4'-P-C4' energy: -132.774 flat angles P-C4'-P energy: -97.379 tors. eta vs tors. theta energy: -168.967 Dist. restrs. and SS energy: 14.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -2027.029158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.029158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.018864 (E_RNA) where: Base-Base interactions energy: -1430.470 where: short stacking energy: -574.731 Base-Backbone interact. energy: -1.981 local terms energy: -608.568707 where: bonds (distance) C4'-P energy: -97.898 bonds (distance) P-C4' energy: -124.257 flat angles C4'-P-C4' energy: -134.462 flat angles P-C4'-P energy: -88.514 tors. eta vs tors. theta energy: -163.438 Dist. restrs. and SS energy: 13.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1959.322668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.322668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.913639 (E_RNA) where: Base-Base interactions energy: -1382.872 where: short stacking energy: -552.761 Base-Backbone interact. energy: -3.942 local terms energy: -602.098867 where: bonds (distance) C4'-P energy: -106.841 bonds (distance) P-C4' energy: -124.196 flat angles C4'-P-C4' energy: -121.353 flat angles P-C4'-P energy: -91.028 tors. eta vs tors. theta energy: -158.680 Dist. restrs. and SS energy: 29.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1921.146667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.146667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.843006 (E_RNA) where: Base-Base interactions energy: -1355.129 where: short stacking energy: -565.574 Base-Backbone interact. energy: -0.240 local terms energy: -584.473487 where: bonds (distance) C4'-P energy: -118.227 bonds (distance) P-C4' energy: -96.791 flat angles C4'-P-C4' energy: -131.843 flat angles P-C4'-P energy: -68.871 tors. eta vs tors. theta energy: -168.742 Dist. restrs. and SS energy: 18.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1762.549691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.549691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.216507 (E_RNA) where: Base-Base interactions energy: -1215.319 where: short stacking energy: -502.674 Base-Backbone interact. energy: -2.052 local terms energy: -556.845690 where: bonds (distance) C4'-P energy: -102.696 bonds (distance) P-C4' energy: -120.177 flat angles C4'-P-C4' energy: -119.672 flat angles P-C4'-P energy: -65.378 tors. eta vs tors. theta energy: -148.923 Dist. restrs. and SS energy: 11.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1628.054151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.054151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.678063 (E_RNA) where: Base-Base interactions energy: -1156.253 where: short stacking energy: -452.808 Base-Backbone interact. energy: 1.361 local terms energy: -486.786664 where: bonds (distance) C4'-P energy: -102.905 bonds (distance) P-C4' energy: -89.992 flat angles C4'-P-C4' energy: -107.944 flat angles P-C4'-P energy: -68.403 tors. eta vs tors. theta energy: -117.543 Dist. restrs. and SS energy: 13.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1570.508843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.508843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.641668 (E_RNA) where: Base-Base interactions energy: -1091.399 where: short stacking energy: -431.856 Base-Backbone interact. energy: -1.327 local terms energy: -499.915337 where: bonds (distance) C4'-P energy: -97.798 bonds (distance) P-C4' energy: -95.872 flat angles C4'-P-C4' energy: -117.848 flat angles P-C4'-P energy: -76.317 tors. eta vs tors. theta energy: -112.080 Dist. restrs. and SS energy: 22.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1436.245620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.245620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.378127 (E_RNA) where: Base-Base interactions energy: -1002.967 where: short stacking energy: -402.946 Base-Backbone interact. energy: 0.636 local terms energy: -469.046862 where: bonds (distance) C4'-P energy: -93.515 bonds (distance) P-C4' energy: -95.743 flat angles C4'-P-C4' energy: -108.390 flat angles P-C4'-P energy: -61.106 tors. eta vs tors. theta energy: -110.293 Dist. restrs. and SS energy: 35.133 (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: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -2259.027829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.027829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.123309 (E_RNA) where: Base-Base interactions energy: -1586.067 where: short stacking energy: -656.680 Base-Backbone interact. energy: -0.730 local terms energy: -682.326011 where: bonds (distance) C4'-P energy: -122.210 bonds (distance) P-C4' energy: -140.638 flat angles C4'-P-C4' energy: -147.623 flat angles P-C4'-P energy: -94.694 tors. eta vs tors. theta energy: -177.161 Dist. restrs. and SS energy: 10.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -2152.126693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.126693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.527006 (E_RNA) where: Base-Base interactions energy: -1516.702 where: short stacking energy: -623.862 Base-Backbone interact. energy: -0.464 local terms energy: -650.360501 where: bonds (distance) C4'-P energy: -110.184 bonds (distance) P-C4' energy: -129.499 flat angles C4'-P-C4' energy: -140.674 flat angles P-C4'-P energy: -98.811 tors. eta vs tors. theta energy: -171.193 Dist. restrs. and SS energy: 15.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -2108.347302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.347302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.620027 (E_RNA) where: Base-Base interactions energy: -1473.484 where: short stacking energy: -581.545 Base-Backbone interact. energy: -1.929 local terms energy: -648.207171 where: bonds (distance) C4'-P energy: -122.920 bonds (distance) P-C4' energy: -114.345 flat angles C4'-P-C4' energy: -142.850 flat angles P-C4'-P energy: -97.414 tors. eta vs tors. theta energy: -170.679 Dist. restrs. and SS energy: 15.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -2019.884626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.884626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.520214 (E_RNA) where: Base-Base interactions energy: -1419.393 where: short stacking energy: -565.878 Base-Backbone interact. energy: -2.518 local terms energy: -614.609870 where: bonds (distance) C4'-P energy: -107.850 bonds (distance) P-C4' energy: -120.721 flat angles C4'-P-C4' energy: -127.936 flat angles P-C4'-P energy: -87.580 tors. eta vs tors. theta energy: -170.523 Dist. restrs. and SS energy: 16.636 (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: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1949.697022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.697022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.976281 (E_RNA) where: Base-Base interactions energy: -1388.306 where: short stacking energy: -555.085 Base-Backbone interact. energy: 1.472 local terms energy: -598.142339 where: bonds (distance) C4'-P energy: -123.386 bonds (distance) P-C4' energy: -108.828 flat angles C4'-P-C4' energy: -118.612 flat angles P-C4'-P energy: -87.377 tors. eta vs tors. theta energy: -159.939 Dist. restrs. and SS energy: 35.279 (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: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1875.895325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.895325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.325852 (E_RNA) where: Base-Base interactions energy: -1343.535 where: short stacking energy: -543.681 Base-Backbone interact. energy: 0.285 local terms energy: -547.075999 where: bonds (distance) C4'-P energy: -108.700 bonds (distance) P-C4' energy: -92.953 flat angles C4'-P-C4' energy: -128.427 flat angles P-C4'-P energy: -67.276 tors. eta vs tors. theta energy: -149.720 Dist. restrs. and SS energy: 14.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1790.279088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.279088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.483298 (E_RNA) where: Base-Base interactions energy: -1233.962 where: short stacking energy: -487.228 Base-Backbone interact. energy: 0.546 local terms energy: -573.067127 where: bonds (distance) C4'-P energy: -105.527 bonds (distance) P-C4' energy: -104.921 flat angles C4'-P-C4' energy: -129.126 flat angles P-C4'-P energy: -80.568 tors. eta vs tors. theta energy: -152.925 Dist. restrs. and SS energy: 16.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1690.670883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.670883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.098774 (E_RNA) where: Base-Base interactions energy: -1196.925 where: short stacking energy: -487.262 Base-Backbone interact. energy: 4.453 local terms energy: -521.626909 where: bonds (distance) C4'-P energy: -91.602 bonds (distance) P-C4' energy: -101.412 flat angles C4'-P-C4' energy: -123.070 flat angles P-C4'-P energy: -63.246 tors. eta vs tors. theta energy: -142.297 Dist. restrs. and SS energy: 23.428 (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: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1616.516403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.516403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.664096 (E_RNA) where: Base-Base interactions energy: -1133.535 where: short stacking energy: -465.599 Base-Backbone interact. energy: -1.591 local terms energy: -508.538746 where: bonds (distance) C4'-P energy: -102.575 bonds (distance) P-C4' energy: -107.511 flat angles C4'-P-C4' energy: -107.659 flat angles P-C4'-P energy: -64.607 tors. eta vs tors. theta energy: -126.187 Dist. restrs. and SS energy: 27.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1409.107161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.107161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.699971 (E_RNA) where: Base-Base interactions energy: -996.546 where: short stacking energy: -394.832 Base-Backbone interact. energy: 1.807 local terms energy: -444.961211 where: bonds (distance) C4'-P energy: -92.925 bonds (distance) P-C4' energy: -103.631 flat angles C4'-P-C4' energy: -95.596 flat angles P-C4'-P energy: -51.228 tors. eta vs tors. theta energy: -101.581 Dist. restrs. and SS energy: 30.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -2232.589431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.589431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.836731 (E_RNA) where: Base-Base interactions energy: -1556.103 where: short stacking energy: -651.142 Base-Backbone interact. energy: 2.528 local terms energy: -688.262144 where: bonds (distance) C4'-P energy: -130.150 bonds (distance) P-C4' energy: -125.926 flat angles C4'-P-C4' energy: -145.474 flat angles P-C4'-P energy: -102.651 tors. eta vs tors. theta energy: -184.062 Dist. restrs. and SS energy: 9.247 (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: 270 Temperature: 0.950000 Total energy: -2190.329714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.329714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.890233 (E_RNA) where: Base-Base interactions energy: -1571.525 where: short stacking energy: -637.740 Base-Backbone interact. energy: 4.065 local terms energy: -636.429624 where: bonds (distance) C4'-P energy: -124.188 bonds (distance) P-C4' energy: -111.899 flat angles C4'-P-C4' energy: -133.281 flat angles P-C4'-P energy: -91.701 tors. eta vs tors. theta energy: -175.360 Dist. restrs. and SS energy: 13.561 (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: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -2141.296560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.296560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.296813 (E_RNA) where: Base-Base interactions energy: -1507.989 where: short stacking energy: -599.348 Base-Backbone interact. energy: 1.092 local terms energy: -653.400426 where: bonds (distance) C4'-P energy: -130.937 bonds (distance) P-C4' energy: -117.383 flat angles C4'-P-C4' energy: -138.710 flat angles P-C4'-P energy: -86.573 tors. eta vs tors. theta energy: -179.796 Dist. restrs. and SS energy: 19.000 (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: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -2048.710837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.710837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.770747 (E_RNA) where: Base-Base interactions energy: -1444.401 where: short stacking energy: -583.243 Base-Backbone interact. energy: -1.488 local terms energy: -617.881547 where: bonds (distance) C4'-P energy: -106.702 bonds (distance) P-C4' energy: -104.313 flat angles C4'-P-C4' energy: -137.800 flat angles P-C4'-P energy: -90.806 tors. eta vs tors. theta energy: -178.262 Dist. restrs. and SS energy: 15.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1956.536352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.536352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.910083 (E_RNA) where: Base-Base interactions energy: -1404.353 where: short stacking energy: -561.118 Base-Backbone interact. energy: -3.296 local terms energy: -578.261452 where: bonds (distance) C4'-P energy: -107.709 bonds (distance) P-C4' energy: -99.585 flat angles C4'-P-C4' energy: -128.432 flat angles P-C4'-P energy: -84.467 tors. eta vs tors. theta energy: -158.069 Dist. restrs. and SS energy: 29.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1856.536854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.536854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.027175 (E_RNA) where: Base-Base interactions energy: -1313.257 where: short stacking energy: -535.379 Base-Backbone interact. energy: -3.456 local terms energy: -557.313943 where: bonds (distance) C4'-P energy: -111.997 bonds (distance) P-C4' energy: -113.740 flat angles C4'-P-C4' energy: -125.397 flat angles P-C4'-P energy: -60.664 tors. eta vs tors. theta energy: -145.517 Dist. restrs. and SS energy: 17.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1721.245038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.245038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.305189 (E_RNA) where: Base-Base interactions energy: -1165.199 where: short stacking energy: -473.911 Base-Backbone interact. energy: 2.081 local terms energy: -574.187012 where: bonds (distance) C4'-P energy: -114.982 bonds (distance) P-C4' energy: -129.858 flat angles C4'-P-C4' energy: -124.852 flat angles P-C4'-P energy: -66.679 tors. eta vs tors. theta energy: -137.816 Dist. restrs. and SS energy: 16.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1642.449099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.449099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.617527 (E_RNA) where: Base-Base interactions energy: -1175.382 where: short stacking energy: -459.340 Base-Backbone interact. energy: 2.316 local terms energy: -482.551365 where: bonds (distance) C4'-P energy: -93.299 bonds (distance) P-C4' energy: -95.474 flat angles C4'-P-C4' energy: -113.768 flat angles P-C4'-P energy: -70.233 tors. eta vs tors. theta energy: -109.777 Dist. restrs. and SS energy: 13.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1566.976090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.976090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.255747 (E_RNA) where: Base-Base interactions energy: -1107.534 where: short stacking energy: -451.267 Base-Backbone interact. energy: 1.342 local terms energy: -490.063592 where: bonds (distance) C4'-P energy: -111.434 bonds (distance) P-C4' energy: -102.767 flat angles C4'-P-C4' energy: -94.821 flat angles P-C4'-P energy: -58.601 tors. eta vs tors. theta energy: -122.440 Dist. restrs. and SS energy: 29.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1384.349699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.349699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.457800 (E_RNA) where: Base-Base interactions energy: -1018.939 where: short stacking energy: -381.096 Base-Backbone interact. energy: 6.418 local terms energy: -395.936805 where: bonds (distance) C4'-P energy: -68.218 bonds (distance) P-C4' energy: -89.411 flat angles C4'-P-C4' energy: -102.767 flat angles P-C4'-P energy: -50.312 tors. eta vs tors. theta energy: -85.229 Dist. restrs. and SS energy: 24.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -2209.698801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.698801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.495731 (E_RNA) where: Base-Base interactions energy: -1567.674 where: short stacking energy: -627.225 Base-Backbone interact. energy: -3.422 local terms energy: -651.399546 where: bonds (distance) C4'-P energy: -127.350 bonds (distance) P-C4' energy: -125.283 flat angles C4'-P-C4' energy: -138.626 flat angles P-C4'-P energy: -86.433 tors. eta vs tors. theta energy: -173.707 Dist. restrs. and SS energy: 12.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -2229.182884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.182884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.525506 (E_RNA) where: Base-Base interactions energy: -1592.232 where: short stacking energy: -636.044 Base-Backbone interact. energy: -4.059 local terms energy: -648.234429 where: bonds (distance) C4'-P energy: -105.565 bonds (distance) P-C4' energy: -133.716 flat angles C4'-P-C4' energy: -141.165 flat angles P-C4'-P energy: -88.146 tors. eta vs tors. theta energy: -179.643 Dist. restrs. and SS energy: 15.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -2136.349209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.349209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.028836 (E_RNA) where: Base-Base interactions energy: -1516.231 where: short stacking energy: -610.241 Base-Backbone interact. energy: -2.713 local terms energy: -632.085187 where: bonds (distance) C4'-P energy: -112.335 bonds (distance) P-C4' energy: -117.747 flat angles C4'-P-C4' energy: -137.284 flat angles P-C4'-P energy: -80.431 tors. eta vs tors. theta energy: -184.288 Dist. restrs. and SS energy: 14.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -2020.233753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.233753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.215442 (E_RNA) where: Base-Base interactions energy: -1458.829 where: short stacking energy: -567.831 Base-Backbone interact. energy: -3.747 local terms energy: -587.638905 where: bonds (distance) C4'-P energy: -106.497 bonds (distance) P-C4' energy: -105.725 flat angles C4'-P-C4' energy: -130.077 flat angles P-C4'-P energy: -81.465 tors. eta vs tors. theta energy: -163.874 Dist. restrs. and SS energy: 29.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1979.630338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.630338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.286704 (E_RNA) where: Base-Base interactions energy: -1404.189 where: short stacking energy: -543.451 Base-Backbone interact. energy: 0.644 local terms energy: -593.741363 where: bonds (distance) C4'-P energy: -125.279 bonds (distance) P-C4' energy: -100.848 flat angles C4'-P-C4' energy: -123.794 flat angles P-C4'-P energy: -73.850 tors. eta vs tors. theta energy: -169.970 Dist. restrs. and SS energy: 17.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1852.446268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.446268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.141981 (E_RNA) where: Base-Base interactions energy: -1293.250 where: short stacking energy: -518.900 Base-Backbone interact. energy: -0.185 local terms energy: -577.707016 where: bonds (distance) C4'-P energy: -120.670 bonds (distance) P-C4' energy: -101.676 flat angles C4'-P-C4' energy: -120.952 flat angles P-C4'-P energy: -74.890 tors. eta vs tors. theta energy: -159.519 Dist. restrs. and SS energy: 18.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1707.273820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.273820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.221518 (E_RNA) where: Base-Base interactions energy: -1195.853 where: short stacking energy: -470.780 Base-Backbone interact. energy: -1.210 local terms energy: -522.159158 where: bonds (distance) C4'-P energy: -111.222 bonds (distance) P-C4' energy: -108.246 flat angles C4'-P-C4' energy: -111.901 flat angles P-C4'-P energy: -61.264 tors. eta vs tors. theta energy: -129.526 Dist. restrs. and SS energy: 11.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1696.736237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.736237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.818709 (E_RNA) where: Base-Base interactions energy: -1177.252 where: short stacking energy: -477.237 Base-Backbone interact. energy: -2.837 local terms energy: -540.729594 where: bonds (distance) C4'-P energy: -109.667 bonds (distance) P-C4' energy: -96.651 flat angles C4'-P-C4' energy: -116.295 flat angles P-C4'-P energy: -84.656 tors. eta vs tors. theta energy: -133.461 Dist. restrs. and SS energy: 24.082 (S_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: -1567.099704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.099704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.520495 (E_RNA) where: Base-Base interactions energy: -1124.699 where: short stacking energy: -459.456 Base-Backbone interact. energy: 2.502 local terms energy: -461.323271 where: bonds (distance) C4'-P energy: -105.361 bonds (distance) P-C4' energy: -92.621 flat angles C4'-P-C4' energy: -92.020 flat angles P-C4'-P energy: -60.319 tors. eta vs tors. theta energy: -111.002 Dist. restrs. and SS energy: 16.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1451.891117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.891117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.774879 (E_RNA) where: Base-Base interactions energy: -1035.098 where: short stacking energy: -410.061 Base-Backbone interact. energy: 4.031 local terms energy: -443.707867 where: bonds (distance) C4'-P energy: -105.315 bonds (distance) P-C4' energy: -95.170 flat angles C4'-P-C4' energy: -100.579 flat angles P-C4'-P energy: -40.840 tors. eta vs tors. theta energy: -101.803 Dist. restrs. and SS energy: 22.884 (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: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -2240.279060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.279060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.949610 (E_RNA) where: Base-Base interactions energy: -1570.144 where: short stacking energy: -640.118 Base-Backbone interact. energy: -0.894 local terms energy: -682.911836 where: bonds (distance) C4'-P energy: -124.231 bonds (distance) P-C4' energy: -124.063 flat angles C4'-P-C4' energy: -140.458 flat angles P-C4'-P energy: -108.839 tors. eta vs tors. theta energy: -185.321 Dist. restrs. and SS energy: 13.671 (S_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: 272 Temperature: 0.950000 Total energy: -2182.790598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.790598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.124228 (E_RNA) where: Base-Base interactions energy: -1523.354 where: short stacking energy: -625.463 Base-Backbone interact. energy: -1.998 local terms energy: -667.771923 where: bonds (distance) C4'-P energy: -130.637 bonds (distance) P-C4' energy: -126.346 flat angles C4'-P-C4' energy: -137.572 flat angles P-C4'-P energy: -97.080 tors. eta vs tors. theta energy: -176.138 Dist. restrs. and SS energy: 10.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -2110.954069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.954069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.582747 (E_RNA) where: Base-Base interactions energy: -1502.338 where: short stacking energy: -613.545 Base-Backbone interact. energy: -3.706 local terms energy: -619.539164 where: bonds (distance) C4'-P energy: -100.903 bonds (distance) P-C4' energy: -102.977 flat angles C4'-P-C4' energy: -143.677 flat angles P-C4'-P energy: -100.897 tors. eta vs tors. theta energy: -171.084 Dist. restrs. and SS energy: 14.629 (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: 272 Temperature: 1.050000 Total energy: -2021.696397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.696397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.836951 (E_RNA) where: Base-Base interactions energy: -1444.185 where: short stacking energy: -562.830 Base-Backbone interact. energy: -2.314 local terms energy: -604.337531 where: bonds (distance) C4'-P energy: -127.687 bonds (distance) P-C4' energy: -111.111 flat angles C4'-P-C4' energy: -125.434 flat angles P-C4'-P energy: -76.482 tors. eta vs tors. theta energy: -163.624 Dist. restrs. and SS energy: 29.141 (S_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: 272 Temperature: 1.100000 Total energy: -1939.377317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.377317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.907322 (E_RNA) where: Base-Base interactions energy: -1377.836 where: short stacking energy: -566.792 Base-Backbone interact. energy: -1.134 local terms energy: -584.936933 where: bonds (distance) C4'-P energy: -109.813 bonds (distance) P-C4' energy: -113.750 flat angles C4'-P-C4' energy: -114.701 flat angles P-C4'-P energy: -82.425 tors. eta vs tors. theta energy: -164.248 Dist. restrs. and SS energy: 24.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1910.599144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.599144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.564176 (E_RNA) where: Base-Base interactions energy: -1369.822 where: short stacking energy: -557.850 Base-Backbone interact. energy: 2.329 local terms energy: -555.070809 where: bonds (distance) C4'-P energy: -95.270 bonds (distance) P-C4' energy: -96.675 flat angles C4'-P-C4' energy: -124.153 flat angles P-C4'-P energy: -81.957 tors. eta vs tors. theta energy: -157.017 Dist. restrs. and SS energy: 11.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1745.705320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.705320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.968943 (E_RNA) where: Base-Base interactions energy: -1212.721 where: short stacking energy: -477.290 Base-Backbone interact. energy: 1.085 local terms energy: -549.333414 where: bonds (distance) C4'-P energy: -107.895 bonds (distance) P-C4' energy: -102.134 flat angles C4'-P-C4' energy: -120.603 flat angles P-C4'-P energy: -92.026 tors. eta vs tors. theta energy: -126.674 Dist. restrs. and SS energy: 15.264 (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: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1682.425109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.425109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.408836 (E_RNA) where: Base-Base interactions energy: -1179.458 where: short stacking energy: -459.827 Base-Backbone interact. energy: -3.368 local terms energy: -515.582593 where: bonds (distance) C4'-P energy: -108.070 bonds (distance) P-C4' energy: -94.120 flat angles C4'-P-C4' energy: -120.323 flat angles P-C4'-P energy: -71.510 tors. eta vs tors. theta energy: -121.559 Dist. restrs. and SS energy: 15.984 (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: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1570.227439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.227439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.527233 (E_RNA) where: Base-Base interactions energy: -1119.693 where: short stacking energy: -464.252 Base-Backbone interact. energy: 1.864 local terms energy: -475.698110 where: bonds (distance) C4'-P energy: -89.834 bonds (distance) P-C4' energy: -86.796 flat angles C4'-P-C4' energy: -105.993 flat angles P-C4'-P energy: -75.128 tors. eta vs tors. theta energy: -117.948 Dist. restrs. and SS energy: 23.300 (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: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1372.996824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.996824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.732003 (E_RNA) where: Base-Base interactions energy: -944.720 where: short stacking energy: -382.967 Base-Backbone interact. energy: -5.840 local terms energy: -451.172300 where: bonds (distance) C4'-P energy: -84.781 bonds (distance) P-C4' energy: -112.697 flat angles C4'-P-C4' energy: -103.888 flat angles P-C4'-P energy: -61.753 tors. eta vs tors. theta energy: -88.053 Dist. restrs. and SS energy: 28.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -2219.524342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.524342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.875712 (E_RNA) where: Base-Base interactions energy: -1559.973 where: short stacking energy: -632.995 Base-Backbone interact. energy: -4.461 local terms energy: -669.442292 where: bonds (distance) C4'-P energy: -133.817 bonds (distance) P-C4' energy: -131.209 flat angles C4'-P-C4' energy: -139.391 flat angles P-C4'-P energy: -90.578 tors. eta vs tors. theta energy: -174.447 Dist. restrs. and SS energy: 14.351 (S_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: 273 Temperature: 0.950000 Total energy: -2184.068979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.068979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.426004 (E_RNA) where: Base-Base interactions energy: -1548.734 where: short stacking energy: -630.261 Base-Backbone interact. energy: 0.382 local terms energy: -646.074264 where: bonds (distance) C4'-P energy: -125.874 bonds (distance) P-C4' energy: -105.956 flat angles C4'-P-C4' energy: -146.358 flat angles P-C4'-P energy: -80.301 tors. eta vs tors. theta energy: -187.586 Dist. restrs. and SS energy: 10.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -2138.486220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.486220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.778797 (E_RNA) where: Base-Base interactions energy: -1533.868 where: short stacking energy: -608.604 Base-Backbone interact. energy: -4.085 local terms energy: -616.825481 where: bonds (distance) C4'-P energy: -116.094 bonds (distance) P-C4' energy: -108.939 flat angles C4'-P-C4' energy: -132.593 flat angles P-C4'-P energy: -91.260 tors. eta vs tors. theta energy: -167.940 Dist. restrs. and SS energy: 16.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -2038.039136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.039136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.654166 (E_RNA) where: Base-Base interactions energy: -1458.749 where: short stacking energy: -592.392 Base-Backbone interact. energy: -0.256 local terms energy: -604.649370 where: bonds (distance) C4'-P energy: -102.824 bonds (distance) P-C4' energy: -111.397 flat angles C4'-P-C4' energy: -133.768 flat angles P-C4'-P energy: -82.200 tors. eta vs tors. theta energy: -174.461 Dist. restrs. and SS energy: 25.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -2002.025562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.025562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.747045 (E_RNA) where: Base-Base interactions energy: -1405.085 where: short stacking energy: -562.825 Base-Backbone interact. energy: -2.769 local terms energy: -608.892562 where: bonds (distance) C4'-P energy: -93.139 bonds (distance) P-C4' energy: -125.386 flat angles C4'-P-C4' energy: -138.481 flat angles P-C4'-P energy: -81.789 tors. eta vs tors. theta energy: -170.098 Dist. restrs. and SS energy: 14.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1927.901736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.901736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.601576 (E_RNA) where: Base-Base interactions energy: -1374.708 where: short stacking energy: -541.532 Base-Backbone interact. energy: -3.199 local terms energy: -563.694737 where: bonds (distance) C4'-P energy: -96.535 bonds (distance) P-C4' energy: -107.216 flat angles C4'-P-C4' energy: -121.246 flat angles P-C4'-P energy: -77.581 tors. eta vs tors. theta energy: -161.117 Dist. restrs. and SS energy: 13.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1763.412254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.412254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.351076 (E_RNA) where: Base-Base interactions energy: -1253.221 where: short stacking energy: -481.617 Base-Backbone interact. energy: -1.925 local terms energy: -521.204821 where: bonds (distance) C4'-P energy: -101.990 bonds (distance) P-C4' energy: -96.292 flat angles C4'-P-C4' energy: -121.914 flat angles P-C4'-P energy: -64.061 tors. eta vs tors. theta energy: -136.948 Dist. restrs. and SS energy: 12.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1675.609637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.609637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.649946 (E_RNA) where: Base-Base interactions energy: -1223.807 where: short stacking energy: -470.983 Base-Backbone interact. energy: 1.839 local terms energy: -469.681870 where: bonds (distance) C4'-P energy: -103.797 bonds (distance) P-C4' energy: -89.687 flat angles C4'-P-C4' energy: -98.164 flat angles P-C4'-P energy: -53.040 tors. eta vs tors. theta energy: -124.994 Dist. restrs. and SS energy: 16.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1550.745316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.745316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.636733 (E_RNA) where: Base-Base interactions energy: -1104.993 where: short stacking energy: -419.571 Base-Backbone interact. energy: 0.958 local terms energy: -471.601823 where: bonds (distance) C4'-P energy: -86.244 bonds (distance) P-C4' energy: -102.320 flat angles C4'-P-C4' energy: -101.628 flat angles P-C4'-P energy: -65.050 tors. eta vs tors. theta energy: -116.359 Dist. restrs. and SS energy: 24.891 (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: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1424.896050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.896050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.792373 (E_RNA) where: Base-Base interactions energy: -1014.874 where: short stacking energy: -419.584 Base-Backbone interact. energy: 1.229 local terms energy: -446.148013 where: bonds (distance) C4'-P energy: -90.479 bonds (distance) P-C4' energy: -89.099 flat angles C4'-P-C4' energy: -109.219 flat angles P-C4'-P energy: -60.017 tors. eta vs tors. theta energy: -97.334 Dist. restrs. and SS energy: 34.896 (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: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -2248.993481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.993481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.808679 (E_RNA) where: Base-Base interactions energy: -1582.719 where: short stacking energy: -645.504 Base-Backbone interact. energy: 0.767 local terms energy: -677.856013 where: bonds (distance) C4'-P energy: -115.793 bonds (distance) P-C4' energy: -141.762 flat angles C4'-P-C4' energy: -140.297 flat angles P-C4'-P energy: -98.811 tors. eta vs tors. theta energy: -181.193 Dist. restrs. and SS energy: 10.815 (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: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -2192.250585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.250585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.231871 (E_RNA) where: Base-Base interactions energy: -1552.980 where: short stacking energy: -621.845 Base-Backbone interact. energy: -2.946 local terms energy: -650.304979 where: bonds (distance) C4'-P energy: -120.453 bonds (distance) P-C4' energy: -120.876 flat angles C4'-P-C4' energy: -139.089 flat angles P-C4'-P energy: -87.007 tors. eta vs tors. theta energy: -182.880 Dist. restrs. and SS energy: 13.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -2123.559376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.559376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.787195 (E_RNA) where: Base-Base interactions energy: -1521.495 where: short stacking energy: -619.323 Base-Backbone interact. energy: 1.284 local terms energy: -620.576741 where: bonds (distance) C4'-P energy: -104.350 bonds (distance) P-C4' energy: -124.109 flat angles C4'-P-C4' energy: -140.557 flat angles P-C4'-P energy: -82.072 tors. eta vs tors. theta energy: -169.490 Dist. restrs. and SS energy: 17.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -2012.260844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.260844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.990068 (E_RNA) where: Base-Base interactions energy: -1454.574 where: short stacking energy: -577.382 Base-Backbone interact. energy: -0.799 local terms energy: -588.617854 where: bonds (distance) C4'-P energy: -108.764 bonds (distance) P-C4' energy: -96.645 flat angles C4'-P-C4' energy: -125.892 flat angles P-C4'-P energy: -85.045 tors. eta vs tors. theta energy: -172.271 Dist. restrs. and SS energy: 31.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1974.367092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.367092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.722952 (E_RNA) where: Base-Base interactions energy: -1379.672 where: short stacking energy: -569.361 Base-Backbone interact. energy: -3.739 local terms energy: -603.312474 where: bonds (distance) C4'-P energy: -94.910 bonds (distance) P-C4' energy: -115.607 flat angles C4'-P-C4' energy: -137.734 flat angles P-C4'-P energy: -80.491 tors. eta vs tors. theta energy: -174.571 Dist. restrs. and SS energy: 12.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1930.905216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.905216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.719907 (E_RNA) where: Base-Base interactions energy: -1368.058 where: short stacking energy: -541.931 Base-Backbone interact. energy: -5.033 local terms energy: -570.628467 where: bonds (distance) C4'-P energy: -98.655 bonds (distance) P-C4' energy: -106.854 flat angles C4'-P-C4' energy: -127.987 flat angles P-C4'-P energy: -84.128 tors. eta vs tors. theta energy: -153.005 Dist. restrs. and SS energy: 12.815 (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: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1819.512941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.512941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.463462 (E_RNA) where: Base-Base interactions energy: -1251.025 where: short stacking energy: -496.973 Base-Backbone interact. energy: -1.670 local terms energy: -578.768057 where: bonds (distance) C4'-P energy: -121.023 bonds (distance) P-C4' energy: -110.592 flat angles C4'-P-C4' energy: -126.926 flat angles P-C4'-P energy: -69.798 tors. eta vs tors. theta energy: -150.428 Dist. restrs. and SS energy: 11.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1713.595933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.595933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.676974 (E_RNA) where: Base-Base interactions energy: -1191.324 where: short stacking energy: -475.562 Base-Backbone interact. energy: -1.582 local terms energy: -534.770847 where: bonds (distance) C4'-P energy: -92.323 bonds (distance) P-C4' energy: -120.522 flat angles C4'-P-C4' energy: -120.030 flat angles P-C4'-P energy: -71.491 tors. eta vs tors. theta energy: -130.404 Dist. restrs. and SS energy: 14.081 (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: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1552.379565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.379565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.743702 (E_RNA) where: Base-Base interactions energy: -1070.898 where: short stacking energy: -416.430 Base-Backbone interact. energy: -2.630 local terms energy: -508.215858 where: bonds (distance) C4'-P energy: -106.135 bonds (distance) P-C4' energy: -117.349 flat angles C4'-P-C4' energy: -106.555 flat angles P-C4'-P energy: -60.066 tors. eta vs tors. theta energy: -118.111 Dist. restrs. and SS energy: 29.364 (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: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1400.150337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.150337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.686822 (E_RNA) where: Base-Base interactions energy: -988.611 where: short stacking energy: -391.452 Base-Backbone interact. energy: -5.737 local terms energy: -435.338969 where: bonds (distance) C4'-P energy: -94.782 bonds (distance) P-C4' energy: -97.852 flat angles C4'-P-C4' energy: -86.155 flat angles P-C4'-P energy: -66.057 tors. eta vs tors. theta energy: -90.493 Dist. restrs. and SS energy: 29.536 (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: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -2256.408832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.408832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.955725 (E_RNA) where: Base-Base interactions energy: -1585.224 where: short stacking energy: -651.542 Base-Backbone interact. energy: -1.388 local terms energy: -680.343813 where: bonds (distance) C4'-P energy: -129.968 bonds (distance) P-C4' energy: -126.373 flat angles C4'-P-C4' energy: -141.988 flat angles P-C4'-P energy: -95.788 tors. eta vs tors. theta energy: -186.227 Dist. restrs. and SS energy: 10.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -2184.374312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.374312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.333380 (E_RNA) where: Base-Base interactions energy: -1547.889 where: short stacking energy: -626.054 Base-Backbone interact. energy: 2.895 local terms energy: -653.339144 where: bonds (distance) C4'-P energy: -126.947 bonds (distance) P-C4' energy: -112.670 flat angles C4'-P-C4' energy: -141.962 flat angles P-C4'-P energy: -92.977 tors. eta vs tors. theta energy: -178.783 Dist. restrs. and SS energy: 13.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -2128.486349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.486349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.280791 (E_RNA) where: Base-Base interactions energy: -1516.668 where: short stacking energy: -608.002 Base-Backbone interact. energy: -1.362 local terms energy: -631.251075 where: bonds (distance) C4'-P energy: -121.503 bonds (distance) P-C4' energy: -119.497 flat angles C4'-P-C4' energy: -130.555 flat angles P-C4'-P energy: -92.485 tors. eta vs tors. theta energy: -167.211 Dist. restrs. and SS energy: 20.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -2011.232028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.232028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.497465 (E_RNA) where: Base-Base interactions energy: -1431.517 where: short stacking energy: -582.405 Base-Backbone interact. energy: 0.358 local terms energy: -610.338912 where: bonds (distance) C4'-P energy: -106.054 bonds (distance) P-C4' energy: -104.742 flat angles C4'-P-C4' energy: -140.219 flat angles P-C4'-P energy: -90.622 tors. eta vs tors. theta energy: -168.702 Dist. restrs. and SS energy: 30.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1913.947029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.947029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.431572 (E_RNA) where: Base-Base interactions energy: -1333.369 where: short stacking energy: -559.167 Base-Backbone interact. energy: 3.673 local terms energy: -597.735322 where: bonds (distance) C4'-P energy: -111.356 bonds (distance) P-C4' energy: -121.468 flat angles C4'-P-C4' energy: -131.595 flat angles P-C4'-P energy: -79.413 tors. eta vs tors. theta energy: -153.903 Dist. restrs. and SS energy: 13.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1891.326325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.326325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.845671 (E_RNA) where: Base-Base interactions energy: -1332.251 where: short stacking energy: -532.809 Base-Backbone interact. energy: 4.424 local terms energy: -578.018312 where: bonds (distance) C4'-P energy: -102.456 bonds (distance) P-C4' energy: -121.117 flat angles C4'-P-C4' energy: -113.719 flat angles P-C4'-P energy: -87.539 tors. eta vs tors. theta energy: -153.187 Dist. restrs. and SS energy: 14.519 (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: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1743.838245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.838245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.323919 (E_RNA) where: Base-Base interactions energy: -1214.647 where: short stacking energy: -492.406 Base-Backbone interact. energy: -2.749 local terms energy: -545.928332 where: bonds (distance) C4'-P energy: -103.130 bonds (distance) P-C4' energy: -107.473 flat angles C4'-P-C4' energy: -115.208 flat angles P-C4'-P energy: -76.180 tors. eta vs tors. theta energy: -143.937 Dist. restrs. and SS energy: 19.486 (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: 275 Temperature: 1.250000 Total energy: -1610.051276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.051276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.507726 (E_RNA) where: Base-Base interactions energy: -1129.512 where: short stacking energy: -470.740 Base-Backbone interact. energy: -2.349 local terms energy: -505.646545 where: bonds (distance) C4'-P energy: -91.755 bonds (distance) P-C4' energy: -107.402 flat angles C4'-P-C4' energy: -120.593 flat angles P-C4'-P energy: -62.357 tors. eta vs tors. theta energy: -123.539 Dist. restrs. and SS energy: 27.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1637.877857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.877857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.044364 (E_RNA) where: Base-Base interactions energy: -1137.749 where: short stacking energy: -429.594 Base-Backbone interact. energy: -1.841 local terms energy: -514.454673 where: bonds (distance) C4'-P energy: -121.745 bonds (distance) P-C4' energy: -95.258 flat angles C4'-P-C4' energy: -113.952 flat angles P-C4'-P energy: -63.249 tors. eta vs tors. theta energy: -120.251 Dist. restrs. and SS energy: 16.167 (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: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1367.349213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.349213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.523012 (E_RNA) where: Base-Base interactions energy: -965.483 where: short stacking energy: -379.653 Base-Backbone interact. energy: 1.201 local terms energy: -436.240683 where: bonds (distance) C4'-P energy: -98.893 bonds (distance) P-C4' energy: -99.588 flat angles C4'-P-C4' energy: -112.378 flat angles P-C4'-P energy: -57.959 tors. eta vs tors. theta energy: -67.423 Dist. restrs. and SS energy: 33.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -2250.139355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.139355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.166311 (E_RNA) where: Base-Base interactions energy: -1593.166 where: short stacking energy: -651.364 Base-Backbone interact. energy: -1.531 local terms energy: -665.468840 where: bonds (distance) C4'-P energy: -111.245 bonds (distance) P-C4' energy: -116.683 flat angles C4'-P-C4' energy: -140.795 flat angles P-C4'-P energy: -115.398 tors. eta vs tors. theta energy: -181.348 Dist. restrs. and SS energy: 10.027 (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: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -2177.090046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.090046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.791870 (E_RNA) where: Base-Base interactions energy: -1525.459 where: short stacking energy: -583.592 Base-Backbone interact. energy: -3.750 local terms energy: -663.582334 where: bonds (distance) C4'-P energy: -121.709 bonds (distance) P-C4' energy: -125.636 flat angles C4'-P-C4' energy: -139.032 flat angles P-C4'-P energy: -100.290 tors. eta vs tors. theta energy: -176.916 Dist. restrs. and SS energy: 15.702 (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: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -2139.364730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.364730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.124066 (E_RNA) where: Base-Base interactions energy: -1536.155 where: short stacking energy: -627.899 Base-Backbone interact. energy: 1.909 local terms energy: -624.878338 where: bonds (distance) C4'-P energy: -113.319 bonds (distance) P-C4' energy: -102.010 flat angles C4'-P-C4' energy: -144.191 flat angles P-C4'-P energy: -89.431 tors. eta vs tors. theta energy: -175.928 Dist. restrs. and SS energy: 19.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -2016.341354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.341354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.703912 (E_RNA) where: Base-Base interactions energy: -1408.041 where: short stacking energy: -575.090 Base-Backbone interact. energy: -1.633 local terms energy: -637.030814 where: bonds (distance) C4'-P energy: -125.041 bonds (distance) P-C4' energy: -119.464 flat angles C4'-P-C4' energy: -130.410 flat angles P-C4'-P energy: -91.242 tors. eta vs tors. theta energy: -170.874 Dist. restrs. and SS energy: 30.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1935.141779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.141779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.033747 (E_RNA) where: Base-Base interactions energy: -1375.813 where: short stacking energy: -562.340 Base-Backbone interact. energy: -2.359 local terms energy: -570.861842 where: bonds (distance) C4'-P energy: -114.397 bonds (distance) P-C4' energy: -100.129 flat angles C4'-P-C4' energy: -119.761 flat angles P-C4'-P energy: -78.840 tors. eta vs tors. theta energy: -157.734 Dist. restrs. and SS energy: 13.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1895.259997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.259997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.701897 (E_RNA) where: Base-Base interactions energy: -1368.719 where: short stacking energy: -533.558 Base-Backbone interact. energy: 5.048 local terms energy: -545.030854 where: bonds (distance) C4'-P energy: -103.708 bonds (distance) P-C4' energy: -109.681 flat angles C4'-P-C4' energy: -115.519 flat angles P-C4'-P energy: -69.095 tors. eta vs tors. theta energy: -147.028 Dist. restrs. and SS energy: 13.442 (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: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1783.337913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.337913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.348653 (E_RNA) where: Base-Base interactions energy: -1224.596 where: short stacking energy: -515.919 Base-Backbone interact. energy: -4.420 local terms energy: -572.332629 where: bonds (distance) C4'-P energy: -114.171 bonds (distance) P-C4' energy: -124.014 flat angles C4'-P-C4' energy: -101.161 flat angles P-C4'-P energy: -92.939 tors. eta vs tors. theta energy: -140.048 Dist. restrs. and SS energy: 18.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1596.977215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.977215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.481898 (E_RNA) where: Base-Base interactions energy: -1122.669 where: short stacking energy: -429.182 Base-Backbone interact. energy: 2.186 local terms energy: -500.998880 where: bonds (distance) C4'-P energy: -103.938 bonds (distance) P-C4' energy: -101.542 flat angles C4'-P-C4' energy: -120.923 flat angles P-C4'-P energy: -62.752 tors. eta vs tors. theta energy: -111.844 Dist. restrs. and SS energy: 24.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1611.158121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.158121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.550706 (E_RNA) where: Base-Base interactions energy: -1130.609 where: short stacking energy: -474.631 Base-Backbone interact. energy: -1.710 local terms energy: -500.231276 where: bonds (distance) C4'-P energy: -93.559 bonds (distance) P-C4' energy: -104.426 flat angles C4'-P-C4' energy: -119.697 flat angles P-C4'-P energy: -60.855 tors. eta vs tors. theta energy: -121.694 Dist. restrs. and SS energy: 21.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1368.622018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.622018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.184458 (E_RNA) where: Base-Base interactions energy: -945.693 where: short stacking energy: -354.897 Base-Backbone interact. energy: -1.087 local terms energy: -445.404103 where: bonds (distance) C4'-P energy: -79.031 bonds (distance) P-C4' energy: -100.374 flat angles C4'-P-C4' energy: -126.166 flat angles P-C4'-P energy: -57.262 tors. eta vs tors. theta energy: -82.572 Dist. restrs. and SS energy: 23.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -2251.322562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.322562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.426762 (E_RNA) where: Base-Base interactions energy: -1585.973 where: short stacking energy: -623.176 Base-Backbone interact. energy: -1.550 local terms energy: -673.904012 where: bonds (distance) C4'-P energy: -123.706 bonds (distance) P-C4' energy: -135.001 flat angles C4'-P-C4' energy: -137.496 flat angles P-C4'-P energy: -100.490 tors. eta vs tors. theta energy: -177.212 Dist. restrs. and SS energy: 10.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -2187.966122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.966122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.970142 (E_RNA) where: Base-Base interactions energy: -1566.148 where: short stacking energy: -611.556 Base-Backbone interact. energy: -2.174 local terms energy: -634.648860 where: bonds (distance) C4'-P energy: -114.692 bonds (distance) P-C4' energy: -117.425 flat angles C4'-P-C4' energy: -130.489 flat angles P-C4'-P energy: -92.977 tors. eta vs tors. theta energy: -179.066 Dist. restrs. and SS energy: 15.004 (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: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -2141.288928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.288928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.520344 (E_RNA) where: Base-Base interactions energy: -1516.942 where: short stacking energy: -588.393 Base-Backbone interact. energy: -3.202 local terms energy: -644.376667 where: bonds (distance) C4'-P energy: -122.385 bonds (distance) P-C4' energy: -113.500 flat angles C4'-P-C4' energy: -144.066 flat angles P-C4'-P energy: -97.140 tors. eta vs tors. theta energy: -167.286 Dist. restrs. and SS energy: 23.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -2042.800201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.800201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.705046 (E_RNA) where: Base-Base interactions energy: -1437.692 where: short stacking energy: -578.519 Base-Backbone interact. energy: -2.573 local terms energy: -629.440180 where: bonds (distance) C4'-P energy: -106.793 bonds (distance) P-C4' energy: -107.959 flat angles C4'-P-C4' energy: -146.283 flat angles P-C4'-P energy: -93.559 tors. eta vs tors. theta energy: -174.847 Dist. restrs. and SS energy: 26.905 (S_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: 277 Temperature: 1.100000 Total energy: -1916.681753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.681753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.396679 (E_RNA) where: Base-Base interactions energy: -1349.955 where: short stacking energy: -544.256 Base-Backbone interact. energy: -2.562 local terms energy: -575.879487 where: bonds (distance) C4'-P energy: -93.851 bonds (distance) P-C4' energy: -127.238 flat angles C4'-P-C4' energy: -121.230 flat angles P-C4'-P energy: -63.193 tors. eta vs tors. theta energy: -170.368 Dist. restrs. and SS energy: 11.715 (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: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1913.426451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.426451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.489733 (E_RNA) where: Base-Base interactions energy: -1343.300 where: short stacking energy: -525.131 Base-Backbone interact. energy: 0.637 local terms energy: -583.826926 where: bonds (distance) C4'-P energy: -112.464 bonds (distance) P-C4' energy: -108.762 flat angles C4'-P-C4' energy: -133.338 flat angles P-C4'-P energy: -75.712 tors. eta vs tors. theta energy: -153.551 Dist. restrs. and SS energy: 13.063 (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: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1807.977198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.977198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.883329 (E_RNA) where: Base-Base interactions energy: -1259.053 where: short stacking energy: -509.028 Base-Backbone interact. energy: 0.042 local terms energy: -558.871762 where: bonds (distance) C4'-P energy: -94.241 bonds (distance) P-C4' energy: -128.512 flat angles C4'-P-C4' energy: -111.342 flat angles P-C4'-P energy: -69.033 tors. eta vs tors. theta energy: -155.745 Dist. restrs. and SS energy: 9.906 (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: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1672.554102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.554102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.882308 (E_RNA) where: Base-Base interactions energy: -1177.264 where: short stacking energy: -447.256 Base-Backbone interact. energy: -1.202 local terms energy: -505.416248 where: bonds (distance) C4'-P energy: -107.256 bonds (distance) P-C4' energy: -112.414 flat angles C4'-P-C4' energy: -106.820 flat angles P-C4'-P energy: -67.277 tors. eta vs tors. theta energy: -111.650 Dist. restrs. and SS energy: 11.328 (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: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1525.631324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.631324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.162042 (E_RNA) where: Base-Base interactions energy: -1106.472 where: short stacking energy: -453.780 Base-Backbone interact. energy: -2.817 local terms energy: -439.873469 where: bonds (distance) C4'-P energy: -92.746 bonds (distance) P-C4' energy: -84.425 flat angles C4'-P-C4' energy: -99.834 flat angles P-C4'-P energy: -63.754 tors. eta vs tors. theta energy: -99.114 Dist. restrs. and SS energy: 23.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1431.528503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.528503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.596247 (E_RNA) where: Base-Base interactions energy: -1000.594 where: short stacking energy: -382.057 Base-Backbone interact. energy: -7.454 local terms energy: -442.547683 where: bonds (distance) C4'-P energy: -91.393 bonds (distance) P-C4' energy: -74.921 flat angles C4'-P-C4' energy: -105.435 flat angles P-C4'-P energy: -68.519 tors. eta vs tors. theta energy: -102.279 Dist. restrs. and SS energy: 19.068 (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: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -2279.301529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.301529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.038722 (E_RNA) where: Base-Base interactions energy: -1617.791 where: short stacking energy: -659.982 Base-Backbone interact. energy: 0.300 local terms energy: -675.547968 where: bonds (distance) C4'-P energy: -121.375 bonds (distance) P-C4' energy: -134.262 flat angles C4'-P-C4' energy: -141.783 flat angles P-C4'-P energy: -95.556 tors. eta vs tors. theta energy: -182.572 Dist. restrs. and SS energy: 13.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -2215.049715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.049715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.689197 (E_RNA) where: Base-Base interactions energy: -1585.727 where: short stacking energy: -635.395 Base-Backbone interact. energy: -0.342 local terms energy: -648.620379 where: bonds (distance) C4'-P energy: -115.115 bonds (distance) P-C4' energy: -131.218 flat angles C4'-P-C4' energy: -136.808 flat angles P-C4'-P energy: -88.990 tors. eta vs tors. theta energy: -176.489 Dist. restrs. and SS energy: 19.639 (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: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -2129.949382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.949382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.196302 (E_RNA) where: Base-Base interactions energy: -1510.530 where: short stacking energy: -604.505 Base-Backbone interact. energy: 0.040 local terms energy: -644.706998 where: bonds (distance) C4'-P energy: -120.758 bonds (distance) P-C4' energy: -125.931 flat angles C4'-P-C4' energy: -139.097 flat angles P-C4'-P energy: -79.399 tors. eta vs tors. theta energy: -179.522 Dist. restrs. and SS energy: 25.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -2037.909580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.909580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.203551 (E_RNA) where: Base-Base interactions energy: -1426.146 where: short stacking energy: -581.653 Base-Backbone interact. energy: 0.641 local terms energy: -638.697947 where: bonds (distance) C4'-P energy: -124.804 bonds (distance) P-C4' energy: -113.049 flat angles C4'-P-C4' energy: -136.536 flat angles P-C4'-P energy: -94.558 tors. eta vs tors. theta energy: -169.751 Dist. restrs. and SS energy: 26.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1940.061359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.061359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.372827 (E_RNA) where: Base-Base interactions energy: -1357.377 where: short stacking energy: -553.870 Base-Backbone interact. energy: -2.030 local terms energy: -594.965858 where: bonds (distance) C4'-P energy: -101.735 bonds (distance) P-C4' energy: -104.864 flat angles C4'-P-C4' energy: -138.920 flat angles P-C4'-P energy: -92.639 tors. eta vs tors. theta energy: -156.808 Dist. restrs. and SS energy: 14.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1913.932065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.932065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.612597 (E_RNA) where: Base-Base interactions energy: -1347.844 where: short stacking energy: -527.103 Base-Backbone interact. energy: -1.648 local terms energy: -576.120782 where: bonds (distance) C4'-P energy: -103.260 bonds (distance) P-C4' energy: -106.599 flat angles C4'-P-C4' energy: -122.806 flat angles P-C4'-P energy: -90.393 tors. eta vs tors. theta energy: -153.062 Dist. restrs. and SS energy: 11.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1856.384039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.384039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.823205 (E_RNA) where: Base-Base interactions energy: -1324.846 where: short stacking energy: -528.880 Base-Backbone interact. energy: -0.687 local terms energy: -541.290536 where: bonds (distance) C4'-P energy: -110.221 bonds (distance) P-C4' energy: -97.372 flat angles C4'-P-C4' energy: -121.095 flat angles P-C4'-P energy: -63.427 tors. eta vs tors. theta energy: -149.175 Dist. restrs. and SS energy: 10.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1655.073285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.073285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.316751 (E_RNA) where: Base-Base interactions energy: -1167.785 where: short stacking energy: -443.264 Base-Backbone interact. energy: -2.610 local terms energy: -504.922110 where: bonds (distance) C4'-P energy: -111.897 bonds (distance) P-C4' energy: -97.280 flat angles C4'-P-C4' energy: -105.286 flat angles P-C4'-P energy: -67.218 tors. eta vs tors. theta energy: -123.241 Dist. restrs. and SS energy: 20.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1536.447937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.447937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.682155 (E_RNA) where: Base-Base interactions energy: -1107.035 where: short stacking energy: -442.438 Base-Backbone interact. energy: -1.906 local terms energy: -450.741117 where: bonds (distance) C4'-P energy: -109.834 bonds (distance) P-C4' energy: -92.326 flat angles C4'-P-C4' energy: -86.877 flat angles P-C4'-P energy: -53.015 tors. eta vs tors. theta energy: -108.690 Dist. restrs. and SS energy: 23.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1407.196222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.196222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.051622 (E_RNA) where: Base-Base interactions energy: -942.798 where: short stacking energy: -378.951 Base-Backbone interact. energy: -1.738 local terms energy: -484.516446 where: bonds (distance) C4'-P energy: -101.282 bonds (distance) P-C4' energy: -108.130 flat angles C4'-P-C4' energy: -99.242 flat angles P-C4'-P energy: -73.088 tors. eta vs tors. theta energy: -102.775 Dist. restrs. and SS energy: 21.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -2241.943116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.943116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.330881 (E_RNA) where: Base-Base interactions energy: -1579.180 where: short stacking energy: -630.965 Base-Backbone interact. energy: -2.004 local terms energy: -672.146691 where: bonds (distance) C4'-P energy: -128.696 bonds (distance) P-C4' energy: -116.011 flat angles C4'-P-C4' energy: -146.922 flat angles P-C4'-P energy: -94.363 tors. eta vs tors. theta energy: -186.154 Dist. restrs. and SS energy: 11.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -2192.213026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.213026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.335827 (E_RNA) where: Base-Base interactions energy: -1572.970 where: short stacking energy: -624.032 Base-Backbone interact. energy: -3.041 local terms energy: -630.325226 where: bonds (distance) C4'-P energy: -106.981 bonds (distance) P-C4' energy: -111.307 flat angles C4'-P-C4' energy: -136.079 flat angles P-C4'-P energy: -97.403 tors. eta vs tors. theta energy: -178.555 Dist. restrs. and SS energy: 14.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -2146.394791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.394791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.543617 (E_RNA) where: Base-Base interactions energy: -1518.337 where: short stacking energy: -631.169 Base-Backbone interact. energy: -0.718 local terms energy: -651.488852 where: bonds (distance) C4'-P energy: -106.309 bonds (distance) P-C4' energy: -119.803 flat angles C4'-P-C4' energy: -146.816 flat angles P-C4'-P energy: -98.972 tors. eta vs tors. theta energy: -179.588 Dist. restrs. and SS energy: 24.149 (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: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -2055.256574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.256574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.263687 (E_RNA) where: Base-Base interactions energy: -1461.725 where: short stacking energy: -566.108 Base-Backbone interact. energy: -2.155 local terms energy: -615.383097 where: bonds (distance) C4'-P energy: -114.823 bonds (distance) P-C4' energy: -114.667 flat angles C4'-P-C4' energy: -131.132 flat angles P-C4'-P energy: -77.671 tors. eta vs tors. theta energy: -177.090 Dist. restrs. and SS energy: 24.007 (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: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1999.489605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.489605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.108250 (E_RNA) where: Base-Base interactions energy: -1397.738 where: short stacking energy: -564.165 Base-Backbone interact. energy: -2.290 local terms energy: -613.080318 where: bonds (distance) C4'-P energy: -106.579 bonds (distance) P-C4' energy: -117.646 flat angles C4'-P-C4' energy: -125.341 flat angles P-C4'-P energy: -83.370 tors. eta vs tors. theta energy: -180.145 Dist. restrs. and SS energy: 13.619 (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: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1921.409057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.409057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.794276 (E_RNA) where: Base-Base interactions energy: -1357.558 where: short stacking energy: -547.391 Base-Backbone interact. energy: -2.241 local terms energy: -573.995450 where: bonds (distance) C4'-P energy: -127.896 bonds (distance) P-C4' energy: -104.054 flat angles C4'-P-C4' energy: -121.398 flat angles P-C4'-P energy: -70.667 tors. eta vs tors. theta energy: -149.980 Dist. restrs. and SS energy: 12.385 (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: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1822.817003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.817003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.758178 (E_RNA) where: Base-Base interactions energy: -1295.178 where: short stacking energy: -520.766 Base-Backbone interact. energy: -1.460 local terms energy: -541.120766 where: bonds (distance) C4'-P energy: -90.716 bonds (distance) P-C4' energy: -109.387 flat angles C4'-P-C4' energy: -112.180 flat angles P-C4'-P energy: -76.986 tors. eta vs tors. theta energy: -151.853 Dist. restrs. and SS energy: 14.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1642.798629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.798629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.579476 (E_RNA) where: Base-Base interactions energy: -1164.449 where: short stacking energy: -450.666 Base-Backbone interact. energy: -7.038 local terms energy: -494.093032 where: bonds (distance) C4'-P energy: -98.971 bonds (distance) P-C4' energy: -94.294 flat angles C4'-P-C4' energy: -97.063 flat angles P-C4'-P energy: -73.784 tors. eta vs tors. theta energy: -129.982 Dist. restrs. and SS energy: 22.781 (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: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1499.012863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.012863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.347596 (E_RNA) where: Base-Base interactions energy: -1029.037 where: short stacking energy: -413.775 Base-Backbone interact. energy: -2.191 local terms energy: -502.119539 where: bonds (distance) C4'-P energy: -101.211 bonds (distance) P-C4' energy: -107.575 flat angles C4'-P-C4' energy: -121.547 flat angles P-C4'-P energy: -65.665 tors. eta vs tors. theta energy: -106.121 Dist. restrs. and SS energy: 34.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1400.231978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.231978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.679335 (E_RNA) where: Base-Base interactions energy: -988.618 where: short stacking energy: -387.322 Base-Backbone interact. energy: 4.592 local terms energy: -437.653320 where: bonds (distance) C4'-P energy: -74.918 bonds (distance) P-C4' energy: -100.052 flat angles C4'-P-C4' energy: -99.748 flat angles P-C4'-P energy: -67.989 tors. eta vs tors. theta energy: -94.947 Dist. restrs. and SS energy: 21.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -2228.609220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.609220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.676875 (E_RNA) where: Base-Base interactions energy: -1568.544 where: short stacking energy: -629.855 Base-Backbone interact. energy: -2.494 local terms energy: -670.639167 where: bonds (distance) C4'-P energy: -124.024 bonds (distance) P-C4' energy: -120.833 flat angles C4'-P-C4' energy: -144.240 flat angles P-C4'-P energy: -102.104 tors. eta vs tors. theta energy: -179.439 Dist. restrs. and SS energy: 13.068 (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: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -2227.032702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.032702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.077678 (E_RNA) where: Base-Base interactions energy: -1574.001 where: short stacking energy: -646.830 Base-Backbone interact. energy: -3.291 local terms energy: -665.785375 where: bonds (distance) C4'-P energy: -121.998 bonds (distance) P-C4' energy: -129.708 flat angles C4'-P-C4' energy: -144.433 flat angles P-C4'-P energy: -86.881 tors. eta vs tors. theta energy: -182.764 Dist. restrs. and SS energy: 16.045 (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: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -2145.087948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.087948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.727721 (E_RNA) where: Base-Base interactions energy: -1533.276 where: short stacking energy: -613.673 Base-Backbone interact. energy: -0.523 local terms energy: -634.929337 where: bonds (distance) C4'-P energy: -117.502 bonds (distance) P-C4' energy: -106.633 flat angles C4'-P-C4' energy: -142.041 flat angles P-C4'-P energy: -81.952 tors. eta vs tors. theta energy: -186.801 Dist. restrs. and SS energy: 23.640 (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: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -2092.855727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.855727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.245209 (E_RNA) where: Base-Base interactions energy: -1496.424 where: short stacking energy: -588.095 Base-Backbone interact. energy: -3.598 local terms energy: -615.223550 where: bonds (distance) C4'-P energy: -96.579 bonds (distance) P-C4' energy: -109.539 flat angles C4'-P-C4' energy: -137.001 flat angles P-C4'-P energy: -95.868 tors. eta vs tors. theta energy: -176.237 Dist. restrs. and SS energy: 22.389 (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: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1998.686477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.686477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.331071 (E_RNA) where: Base-Base interactions energy: -1405.463 where: short stacking energy: -558.549 Base-Backbone interact. energy: 8.242 local terms energy: -616.110575 where: bonds (distance) C4'-P energy: -114.790 bonds (distance) P-C4' energy: -121.206 flat angles C4'-P-C4' energy: -132.600 flat angles P-C4'-P energy: -87.664 tors. eta vs tors. theta energy: -159.851 Dist. restrs. and SS energy: 14.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1906.613045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.613045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.652900 (E_RNA) where: Base-Base interactions energy: -1337.609 where: short stacking energy: -548.667 Base-Backbone interact. energy: 0.393 local terms energy: -582.436696 where: bonds (distance) C4'-P energy: -117.514 bonds (distance) P-C4' energy: -107.133 flat angles C4'-P-C4' energy: -123.514 flat angles P-C4'-P energy: -69.966 tors. eta vs tors. theta energy: -164.310 Dist. restrs. and SS energy: 13.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1808.589788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.589788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.382630 (E_RNA) where: Base-Base interactions energy: -1276.976 where: short stacking energy: -512.172 Base-Backbone interact. energy: -2.132 local terms energy: -552.275189 where: bonds (distance) C4'-P energy: -96.937 bonds (distance) P-C4' energy: -109.603 flat angles C4'-P-C4' energy: -124.926 flat angles P-C4'-P energy: -67.755 tors. eta vs tors. theta energy: -153.054 Dist. restrs. and SS energy: 22.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1634.330358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.330358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.442786 (E_RNA) where: Base-Base interactions energy: -1127.957 where: short stacking energy: -458.942 Base-Backbone interact. energy: -0.215 local terms energy: -525.271483 where: bonds (distance) C4'-P energy: -103.416 bonds (distance) P-C4' energy: -96.705 flat angles C4'-P-C4' energy: -123.429 flat angles P-C4'-P energy: -68.292 tors. eta vs tors. theta energy: -133.430 Dist. restrs. and SS energy: 19.112 (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: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1570.528116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.528116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.175975 (E_RNA) where: Base-Base interactions energy: -1122.144 where: short stacking energy: -432.885 Base-Backbone interact. energy: -2.468 local terms energy: -470.563380 where: bonds (distance) C4'-P energy: -87.266 bonds (distance) P-C4' energy: -94.260 flat angles C4'-P-C4' energy: -117.597 flat angles P-C4'-P energy: -64.455 tors. eta vs tors. theta energy: -106.985 Dist. restrs. and SS energy: 24.648 (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: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1426.221254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.221254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.115096 (E_RNA) where: Base-Base interactions energy: -1011.091 where: short stacking energy: -403.813 Base-Backbone interact. energy: 3.341 local terms energy: -436.364902 where: bonds (distance) C4'-P energy: -84.879 bonds (distance) P-C4' energy: -101.934 flat angles C4'-P-C4' energy: -109.922 flat angles P-C4'-P energy: -52.230 tors. eta vs tors. theta energy: -87.400 Dist. restrs. and SS energy: 17.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -2252.909451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.909451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.309097 (E_RNA) where: Base-Base interactions energy: -1577.005 where: short stacking energy: -649.170 Base-Backbone interact. energy: -4.241 local terms energy: -683.063274 where: bonds (distance) C4'-P energy: -133.662 bonds (distance) P-C4' energy: -131.163 flat angles C4'-P-C4' energy: -146.980 flat angles P-C4'-P energy: -90.714 tors. eta vs tors. theta energy: -180.543 Dist. restrs. and SS energy: 11.400 (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: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -2205.004745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.004745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.759817 (E_RNA) where: Base-Base interactions energy: -1561.812 where: short stacking energy: -645.607 Base-Backbone interact. energy: -3.937 local terms energy: -654.011167 where: bonds (distance) C4'-P energy: -117.954 bonds (distance) P-C4' energy: -130.961 flat angles C4'-P-C4' energy: -144.357 flat angles P-C4'-P energy: -83.701 tors. eta vs tors. theta energy: -177.038 Dist. restrs. and SS energy: 14.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -2117.700286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.700286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.447041 (E_RNA) where: Base-Base interactions energy: -1498.589 where: short stacking energy: -598.710 Base-Backbone interact. energy: -4.105 local terms energy: -635.752716 where: bonds (distance) C4'-P energy: -126.764 bonds (distance) P-C4' energy: -113.974 flat angles C4'-P-C4' energy: -129.210 flat angles P-C4'-P energy: -79.693 tors. eta vs tors. theta energy: -186.112 Dist. restrs. and SS energy: 20.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -2087.680219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.680219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.933453 (E_RNA) where: Base-Base interactions energy: -1494.225 where: short stacking energy: -615.844 Base-Backbone interact. energy: 0.916 local terms energy: -618.625011 where: bonds (distance) C4'-P energy: -128.255 bonds (distance) P-C4' energy: -106.436 flat angles C4'-P-C4' energy: -133.394 flat angles P-C4'-P energy: -75.516 tors. eta vs tors. theta energy: -175.024 Dist. restrs. and SS energy: 24.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1961.861300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.861300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.960455 (E_RNA) where: Base-Base interactions energy: -1365.862 where: short stacking energy: -560.655 Base-Backbone interact. energy: -2.000 local terms energy: -614.098352 where: bonds (distance) C4'-P energy: -118.555 bonds (distance) P-C4' energy: -107.137 flat angles C4'-P-C4' energy: -142.101 flat angles P-C4'-P energy: -84.693 tors. eta vs tors. theta energy: -161.612 Dist. restrs. and SS energy: 20.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1815.881594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.881594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.250070 (E_RNA) where: Base-Base interactions energy: -1290.939 where: short stacking energy: -535.730 Base-Backbone interact. energy: -2.321 local terms energy: -545.989579 where: bonds (distance) C4'-P energy: -101.277 bonds (distance) P-C4' energy: -105.719 flat angles C4'-P-C4' energy: -125.563 flat angles P-C4'-P energy: -67.755 tors. eta vs tors. theta energy: -145.676 Dist. restrs. and SS energy: 23.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1838.480650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.480650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.834810 (E_RNA) where: Base-Base interactions energy: -1297.188 where: short stacking energy: -537.654 Base-Backbone interact. energy: -6.047 local terms energy: -549.600288 where: bonds (distance) C4'-P energy: -99.848 bonds (distance) P-C4' energy: -107.153 flat angles C4'-P-C4' energy: -116.717 flat angles P-C4'-P energy: -66.763 tors. eta vs tors. theta energy: -159.119 Dist. restrs. and SS energy: 14.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1638.685446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.685446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.797895 (E_RNA) where: Base-Base interactions energy: -1168.910 where: short stacking energy: -477.565 Base-Backbone interact. energy: -0.309 local terms energy: -494.578910 where: bonds (distance) C4'-P energy: -85.415 bonds (distance) P-C4' energy: -108.374 flat angles C4'-P-C4' energy: -107.041 flat angles P-C4'-P energy: -66.919 tors. eta vs tors. theta energy: -126.830 Dist. restrs. and SS energy: 25.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1600.199873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.199873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.109895 (E_RNA) where: Base-Base interactions energy: -1125.861 where: short stacking energy: -450.375 Base-Backbone interact. energy: 2.192 local terms energy: -490.440892 where: bonds (distance) C4'-P energy: -83.045 bonds (distance) P-C4' energy: -94.786 flat angles C4'-P-C4' energy: -114.790 flat angles P-C4'-P energy: -64.924 tors. eta vs tors. theta energy: -132.896 Dist. restrs. and SS energy: 13.910 (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: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1452.116162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.116162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.417129 (E_RNA) where: Base-Base interactions energy: -1020.860 where: short stacking energy: -402.623 Base-Backbone interact. energy: -0.149 local terms energy: -449.407945 where: bonds (distance) C4'-P energy: -90.238 bonds (distance) P-C4' energy: -96.944 flat angles C4'-P-C4' energy: -108.561 flat angles P-C4'-P energy: -54.786 tors. eta vs tors. theta energy: -98.879 Dist. restrs. and SS energy: 18.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -2252.193626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.193626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.847014 (E_RNA) where: Base-Base interactions energy: -1592.052 where: short stacking energy: -632.732 Base-Backbone interact. energy: -2.216 local terms energy: -666.578655 where: bonds (distance) C4'-P energy: -126.901 bonds (distance) P-C4' energy: -124.413 flat angles C4'-P-C4' energy: -139.556 flat angles P-C4'-P energy: -96.068 tors. eta vs tors. theta energy: -179.640 Dist. restrs. and SS energy: 8.653 (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: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -2189.896120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.896120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.191972 (E_RNA) where: Base-Base interactions energy: -1566.232 where: short stacking energy: -619.408 Base-Backbone interact. energy: -2.382 local terms energy: -640.577479 where: bonds (distance) C4'-P energy: -109.735 bonds (distance) P-C4' energy: -126.263 flat angles C4'-P-C4' energy: -138.966 flat angles P-C4'-P energy: -90.050 tors. eta vs tors. theta energy: -175.565 Dist. restrs. and SS energy: 19.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -2134.837187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.837187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.730039 (E_RNA) where: Base-Base interactions energy: -1532.042 where: short stacking energy: -605.963 Base-Backbone interact. energy: 4.080 local terms energy: -629.768382 where: bonds (distance) C4'-P energy: -105.457 bonds (distance) P-C4' energy: -114.385 flat angles C4'-P-C4' energy: -137.144 flat angles P-C4'-P energy: -92.719 tors. eta vs tors. theta energy: -180.064 Dist. restrs. and SS energy: 22.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -2085.425145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.425145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.053621 (E_RNA) where: Base-Base interactions energy: -1493.191 where: short stacking energy: -628.949 Base-Backbone interact. energy: -1.865 local terms energy: -618.998011 where: bonds (distance) C4'-P energy: -104.760 bonds (distance) P-C4' energy: -127.586 flat angles C4'-P-C4' energy: -126.079 flat angles P-C4'-P energy: -76.785 tors. eta vs tors. theta energy: -183.787 Dist. restrs. and SS energy: 28.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1942.907574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.907574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.540142 (E_RNA) where: Base-Base interactions energy: -1369.872 where: short stacking energy: -570.404 Base-Backbone interact. energy: -1.953 local terms energy: -583.714783 where: bonds (distance) C4'-P energy: -122.918 bonds (distance) P-C4' energy: -101.141 flat angles C4'-P-C4' energy: -120.439 flat angles P-C4'-P energy: -84.912 tors. eta vs tors. theta energy: -154.305 Dist. restrs. and SS energy: 12.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1871.943373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.943373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.138346 (E_RNA) where: Base-Base interactions energy: -1324.176 where: short stacking energy: -552.445 Base-Backbone interact. energy: -0.183 local terms energy: -564.779196 where: bonds (distance) C4'-P energy: -104.775 bonds (distance) P-C4' energy: -91.351 flat angles C4'-P-C4' energy: -112.262 flat angles P-C4'-P energy: -102.158 tors. eta vs tors. theta energy: -154.234 Dist. restrs. and SS energy: 17.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1797.446299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.446299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.201199 (E_RNA) where: Base-Base interactions energy: -1265.975 where: short stacking energy: -539.628 Base-Backbone interact. energy: -1.464 local terms energy: -552.762611 where: bonds (distance) C4'-P energy: -102.747 bonds (distance) P-C4' energy: -116.768 flat angles C4'-P-C4' energy: -117.268 flat angles P-C4'-P energy: -69.844 tors. eta vs tors. theta energy: -146.137 Dist. restrs. and SS energy: 22.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1589.310175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.310175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.041290 (E_RNA) where: Base-Base interactions energy: -1095.497 where: short stacking energy: -454.417 Base-Backbone interact. energy: -1.139 local terms energy: -509.404818 where: bonds (distance) C4'-P energy: -100.680 bonds (distance) P-C4' energy: -104.550 flat angles C4'-P-C4' energy: -118.917 flat angles P-C4'-P energy: -66.807 tors. eta vs tors. theta energy: -118.450 Dist. restrs. and SS energy: 16.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1595.713337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.713337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.483867 (E_RNA) where: Base-Base interactions energy: -1126.342 where: short stacking energy: -439.451 Base-Backbone interact. energy: 1.442 local terms energy: -478.583652 where: bonds (distance) C4'-P energy: -96.875 bonds (distance) P-C4' energy: -98.757 flat angles C4'-P-C4' energy: -111.488 flat angles P-C4'-P energy: -59.107 tors. eta vs tors. theta energy: -112.357 Dist. restrs. and SS energy: 7.771 (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: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1361.727618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.727618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.028027 (E_RNA) where: Base-Base interactions energy: -992.237 where: short stacking energy: -393.633 Base-Backbone interact. energy: -0.761 local terms energy: -400.029813 where: bonds (distance) C4'-P energy: -81.189 bonds (distance) P-C4' energy: -105.646 flat angles C4'-P-C4' energy: -93.744 flat angles P-C4'-P energy: -37.984 tors. eta vs tors. theta energy: -81.467 Dist. restrs. and SS energy: 31.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -2242.053868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.053868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.751947 (E_RNA) where: Base-Base interactions energy: -1589.158 where: short stacking energy: -651.954 Base-Backbone interact. energy: -0.801 local terms energy: -662.793500 where: bonds (distance) C4'-P energy: -116.750 bonds (distance) P-C4' energy: -134.135 flat angles C4'-P-C4' energy: -143.114 flat angles P-C4'-P energy: -85.973 tors. eta vs tors. theta energy: -182.822 Dist. restrs. and SS energy: 10.698 (S_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: 283 Temperature: 0.950000 Total energy: -2185.761578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.761578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.484180 (E_RNA) where: Base-Base interactions energy: -1528.958 where: short stacking energy: -601.223 Base-Backbone interact. energy: -3.545 local terms energy: -671.981300 where: bonds (distance) C4'-P energy: -128.620 bonds (distance) P-C4' energy: -120.877 flat angles C4'-P-C4' energy: -141.339 flat angles P-C4'-P energy: -99.428 tors. eta vs tors. theta energy: -181.718 Dist. restrs. and SS energy: 18.723 (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: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -2141.328328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.328328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.994648 (E_RNA) where: Base-Base interactions energy: -1520.314 where: short stacking energy: -596.980 Base-Backbone interact. energy: -4.760 local terms energy: -634.920852 where: bonds (distance) C4'-P energy: -119.276 bonds (distance) P-C4' energy: -134.522 flat angles C4'-P-C4' energy: -125.507 flat angles P-C4'-P energy: -80.385 tors. eta vs tors. theta energy: -175.231 Dist. restrs. and SS energy: 18.666 (S_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: 283 Temperature: 1.050000 Total energy: -2048.022745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.022745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.421415 (E_RNA) where: Base-Base interactions energy: -1454.664 where: short stacking energy: -587.580 Base-Backbone interact. energy: 3.072 local terms energy: -607.829846 where: bonds (distance) C4'-P energy: -115.032 bonds (distance) P-C4' energy: -107.484 flat angles C4'-P-C4' energy: -129.890 flat angles P-C4'-P energy: -85.972 tors. eta vs tors. theta energy: -169.452 Dist. restrs. and SS energy: 11.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -2011.862195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.862195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.110842 (E_RNA) where: Base-Base interactions energy: -1444.724 where: short stacking energy: -579.366 Base-Backbone interact. energy: 0.528 local terms energy: -595.915194 where: bonds (distance) C4'-P energy: -102.925 bonds (distance) P-C4' energy: -111.088 flat angles C4'-P-C4' energy: -134.617 flat angles P-C4'-P energy: -79.104 tors. eta vs tors. theta energy: -168.181 Dist. restrs. and SS energy: 28.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1905.343170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.343170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.649612 (E_RNA) where: Base-Base interactions energy: -1338.016 where: short stacking energy: -563.049 Base-Backbone interact. energy: 0.992 local terms energy: -593.625825 where: bonds (distance) C4'-P energy: -128.408 bonds (distance) P-C4' energy: -99.666 flat angles C4'-P-C4' energy: -130.670 flat angles P-C4'-P energy: -83.469 tors. eta vs tors. theta energy: -151.412 Dist. restrs. and SS energy: 25.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1783.014314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.014314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.705963 (E_RNA) where: Base-Base interactions energy: -1274.971 where: short stacking energy: -502.309 Base-Backbone interact. energy: 2.255 local terms energy: -523.990126 where: bonds (distance) C4'-P energy: -89.827 bonds (distance) P-C4' energy: -99.691 flat angles C4'-P-C4' energy: -115.049 flat angles P-C4'-P energy: -78.087 tors. eta vs tors. theta energy: -141.337 Dist. restrs. and SS energy: 13.692 (S_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: -1600.478150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.478150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.188621 (E_RNA) where: Base-Base interactions energy: -1101.580 where: short stacking energy: -461.066 Base-Backbone interact. energy: 1.681 local terms energy: -517.289276 where: bonds (distance) C4'-P energy: -112.965 bonds (distance) P-C4' energy: -111.042 flat angles C4'-P-C4' energy: -106.626 flat angles P-C4'-P energy: -72.030 tors. eta vs tors. theta energy: -114.627 Dist. restrs. and SS energy: 16.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1576.652862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.652862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.395411 (E_RNA) where: Base-Base interactions energy: -1135.408 where: short stacking energy: -445.247 Base-Backbone interact. energy: -1.914 local terms energy: -465.073709 where: bonds (distance) C4'-P energy: -81.113 bonds (distance) P-C4' energy: -100.911 flat angles C4'-P-C4' energy: -98.827 flat angles P-C4'-P energy: -64.553 tors. eta vs tors. theta energy: -119.670 Dist. restrs. and SS energy: 25.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1374.412772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.412772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.038349 (E_RNA) where: Base-Base interactions energy: -988.588 where: short stacking energy: -353.770 Base-Backbone interact. energy: 2.013 local terms energy: -430.463359 where: bonds (distance) C4'-P energy: -85.538 bonds (distance) P-C4' energy: -121.340 flat angles C4'-P-C4' energy: -82.288 flat angles P-C4'-P energy: -56.948 tors. eta vs tors. theta energy: -84.349 Dist. restrs. and SS energy: 42.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -2265.193916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.193916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.498685 (E_RNA) where: Base-Base interactions energy: -1583.468 where: short stacking energy: -661.515 Base-Backbone interact. energy: -1.676 local terms energy: -689.354056 where: bonds (distance) C4'-P energy: -126.281 bonds (distance) P-C4' energy: -131.971 flat angles C4'-P-C4' energy: -141.301 flat angles P-C4'-P energy: -98.164 tors. eta vs tors. theta energy: -191.638 Dist. restrs. and SS energy: 9.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -2203.826437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.826437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.963557 (E_RNA) where: Base-Base interactions energy: -1549.876 where: short stacking energy: -631.619 Base-Backbone interact. energy: -4.358 local terms energy: -668.729419 where: bonds (distance) C4'-P energy: -123.786 bonds (distance) P-C4' energy: -123.382 flat angles C4'-P-C4' energy: -134.115 flat angles P-C4'-P energy: -104.492 tors. eta vs tors. theta energy: -182.954 Dist. restrs. and SS energy: 19.137 (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: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -2143.740858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.740858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.332100 (E_RNA) where: Base-Base interactions energy: -1534.539 where: short stacking energy: -597.714 Base-Backbone interact. energy: -1.986 local terms energy: -626.807148 where: bonds (distance) C4'-P energy: -112.892 bonds (distance) P-C4' energy: -116.543 flat angles C4'-P-C4' energy: -131.638 flat angles P-C4'-P energy: -89.847 tors. eta vs tors. theta energy: -175.887 Dist. restrs. and SS energy: 19.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -2022.760478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.760478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.440359 (E_RNA) where: Base-Base interactions energy: -1451.887 where: short stacking energy: -567.184 Base-Backbone interact. energy: -0.319 local terms energy: -585.234007 where: bonds (distance) C4'-P energy: -108.635 bonds (distance) P-C4' energy: -110.448 flat angles C4'-P-C4' energy: -141.827 flat angles P-C4'-P energy: -70.978 tors. eta vs tors. theta energy: -153.347 Dist. restrs. and SS energy: 14.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -2005.243490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.243490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.618200 (E_RNA) where: Base-Base interactions energy: -1425.222 where: short stacking energy: -561.944 Base-Backbone interact. energy: -3.571 local terms energy: -602.825307 where: bonds (distance) C4'-P energy: -116.003 bonds (distance) P-C4' energy: -116.628 flat angles C4'-P-C4' energy: -129.960 flat angles P-C4'-P energy: -85.413 tors. eta vs tors. theta energy: -154.821 Dist. restrs. and SS energy: 26.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1932.718303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.718303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.947229 (E_RNA) where: Base-Base interactions energy: -1337.347 where: short stacking energy: -549.559 Base-Backbone interact. energy: -1.100 local terms energy: -606.500547 where: bonds (distance) C4'-P energy: -123.288 bonds (distance) P-C4' energy: -126.215 flat angles C4'-P-C4' energy: -123.203 flat angles P-C4'-P energy: -72.514 tors. eta vs tors. theta energy: -161.281 Dist. restrs. and SS energy: 12.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1796.191543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.191543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.137828 (E_RNA) where: Base-Base interactions energy: -1253.267 where: short stacking energy: -489.235 Base-Backbone interact. energy: 1.914 local terms energy: -561.784316 where: bonds (distance) C4'-P energy: -114.349 bonds (distance) P-C4' energy: -101.027 flat angles C4'-P-C4' energy: -131.532 flat angles P-C4'-P energy: -68.741 tors. eta vs tors. theta energy: -146.135 Dist. restrs. and SS energy: 16.946 (S_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: -1650.147337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.147337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.899409 (E_RNA) where: Base-Base interactions energy: -1148.046 where: short stacking energy: -484.281 Base-Backbone interact. energy: 0.204 local terms energy: -528.057403 where: bonds (distance) C4'-P energy: -100.956 bonds (distance) P-C4' energy: -110.076 flat angles C4'-P-C4' energy: -119.743 flat angles P-C4'-P energy: -77.418 tors. eta vs tors. theta energy: -119.864 Dist. restrs. and SS energy: 25.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1529.298711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.298711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.553094 (E_RNA) where: Base-Base interactions energy: -1058.596 where: short stacking energy: -429.855 Base-Backbone interact. energy: -3.788 local terms energy: -485.169647 where: bonds (distance) C4'-P energy: -84.234 bonds (distance) P-C4' energy: -106.313 flat angles C4'-P-C4' energy: -109.654 flat angles P-C4'-P energy: -64.979 tors. eta vs tors. theta energy: -119.989 Dist. restrs. and SS energy: 18.254 (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: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1393.884667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.884667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.944142 (E_RNA) where: Base-Base interactions energy: -975.368 where: short stacking energy: -394.033 Base-Backbone interact. energy: 7.246 local terms energy: -455.821753 where: bonds (distance) C4'-P energy: -83.197 bonds (distance) P-C4' energy: -108.659 flat angles C4'-P-C4' energy: -108.500 flat angles P-C4'-P energy: -65.564 tors. eta vs tors. theta energy: -89.902 Dist. restrs. and SS energy: 30.059 (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: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -2261.633688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.633688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.013875 (E_RNA) where: Base-Base interactions energy: -1577.368 where: short stacking energy: -650.965 Base-Backbone interact. energy: -2.484 local terms energy: -693.162146 where: bonds (distance) C4'-P energy: -130.295 bonds (distance) P-C4' energy: -133.845 flat angles C4'-P-C4' energy: -140.589 flat angles P-C4'-P energy: -94.393 tors. eta vs tors. theta energy: -194.039 Dist. restrs. and SS energy: 11.380 (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: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -2178.309329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.309329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.957423 (E_RNA) where: Base-Base interactions energy: -1545.498 where: short stacking energy: -606.699 Base-Backbone interact. energy: -3.428 local terms energy: -649.031945 where: bonds (distance) C4'-P energy: -121.161 bonds (distance) P-C4' energy: -118.692 flat angles C4'-P-C4' energy: -141.269 flat angles P-C4'-P energy: -94.987 tors. eta vs tors. theta energy: -172.922 Dist. restrs. and SS energy: 19.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -2179.470227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.470227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.587129 (E_RNA) where: Base-Base interactions energy: -1533.045 where: short stacking energy: -623.442 Base-Backbone interact. energy: -2.538 local terms energy: -661.003844 where: bonds (distance) C4'-P energy: -121.056 bonds (distance) P-C4' energy: -124.621 flat angles C4'-P-C4' energy: -129.653 flat angles P-C4'-P energy: -98.275 tors. eta vs tors. theta energy: -187.399 Dist. restrs. and SS energy: 17.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -2092.360697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.360697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.561188 (E_RNA) where: Base-Base interactions energy: -1476.359 where: short stacking energy: -594.807 Base-Backbone interact. energy: -2.185 local terms energy: -641.017488 where: bonds (distance) C4'-P energy: -111.721 bonds (distance) P-C4' energy: -120.440 flat angles C4'-P-C4' energy: -140.635 flat angles P-C4'-P energy: -93.329 tors. eta vs tors. theta energy: -174.892 Dist. restrs. and SS energy: 27.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1972.437310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.437310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.905921 (E_RNA) where: Base-Base interactions energy: -1392.456 where: short stacking energy: -544.077 Base-Backbone interact. energy: -3.183 local terms energy: -590.266590 where: bonds (distance) C4'-P energy: -116.471 bonds (distance) P-C4' energy: -93.247 flat angles C4'-P-C4' energy: -130.707 flat angles P-C4'-P energy: -89.503 tors. eta vs tors. theta energy: -160.338 Dist. restrs. and SS energy: 13.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1869.258042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.258042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.707625 (E_RNA) where: Base-Base interactions energy: -1326.629 where: short stacking energy: -520.628 Base-Backbone interact. energy: 0.416 local terms energy: -562.494487 where: bonds (distance) C4'-P energy: -91.948 bonds (distance) P-C4' energy: -118.668 flat angles C4'-P-C4' energy: -123.038 flat angles P-C4'-P energy: -70.859 tors. eta vs tors. theta energy: -157.981 Dist. restrs. and SS energy: 19.450 (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: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1773.052622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.052622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.406010 (E_RNA) where: Base-Base interactions energy: -1259.263 where: short stacking energy: -510.149 Base-Backbone interact. energy: 3.734 local terms energy: -531.876676 where: bonds (distance) C4'-P energy: -95.965 bonds (distance) P-C4' energy: -112.821 flat angles C4'-P-C4' energy: -113.351 flat angles P-C4'-P energy: -73.496 tors. eta vs tors. theta energy: -136.243 Dist. restrs. and SS energy: 14.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1620.841445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.841445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.833433 (E_RNA) where: Base-Base interactions energy: -1147.897 where: short stacking energy: -484.274 Base-Backbone interact. energy: -0.300 local terms energy: -505.636742 where: bonds (distance) C4'-P energy: -102.138 bonds (distance) P-C4' energy: -117.111 flat angles C4'-P-C4' energy: -111.700 flat angles P-C4'-P energy: -52.695 tors. eta vs tors. theta energy: -121.993 Dist. restrs. and SS energy: 32.992 (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: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1528.460440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.460440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.459084 (E_RNA) where: Base-Base interactions energy: -1115.191 where: short stacking energy: -448.489 Base-Backbone interact. energy: -1.363 local terms energy: -427.904568 where: bonds (distance) C4'-P energy: -86.294 bonds (distance) P-C4' energy: -98.192 flat angles C4'-P-C4' energy: -97.163 flat angles P-C4'-P energy: -41.466 tors. eta vs tors. theta energy: -104.789 Dist. restrs. and SS energy: 15.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1346.644380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.644380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.373080 (E_RNA) where: Base-Base interactions energy: -944.539 where: short stacking energy: -369.314 Base-Backbone interact. energy: 2.528 local terms energy: -436.361934 where: bonds (distance) C4'-P energy: -81.405 bonds (distance) P-C4' energy: -115.570 flat angles C4'-P-C4' energy: -100.375 flat angles P-C4'-P energy: -60.358 tors. eta vs tors. theta energy: -78.654 Dist. restrs. and SS energy: 31.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -2262.150513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.150513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.948594 (E_RNA) where: Base-Base interactions energy: -1598.130 where: short stacking energy: -635.610 Base-Backbone interact. energy: -0.765 local terms energy: -674.052894 where: bonds (distance) C4'-P energy: -127.748 bonds (distance) P-C4' energy: -128.976 flat angles C4'-P-C4' energy: -143.006 flat angles P-C4'-P energy: -96.896 tors. eta vs tors. theta energy: -177.427 Dist. restrs. and SS energy: 10.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -2168.656201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.656201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.695745 (E_RNA) where: Base-Base interactions energy: -1521.933 where: short stacking energy: -601.633 Base-Backbone interact. energy: -3.983 local terms energy: -662.779605 where: bonds (distance) C4'-P energy: -123.742 bonds (distance) P-C4' energy: -138.010 flat angles C4'-P-C4' energy: -142.428 flat angles P-C4'-P energy: -88.916 tors. eta vs tors. theta energy: -169.684 Dist. restrs. and SS energy: 20.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -2173.479761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.479761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.883196 (E_RNA) where: Base-Base interactions energy: -1528.682 where: short stacking energy: -619.071 Base-Backbone interact. energy: -1.160 local terms energy: -660.040944 where: bonds (distance) C4'-P energy: -128.760 bonds (distance) P-C4' energy: -101.604 flat angles C4'-P-C4' energy: -137.806 flat angles P-C4'-P energy: -95.768 tors. eta vs tors. theta energy: -196.104 Dist. restrs. and SS energy: 16.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -2085.790517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.790517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.692300 (E_RNA) where: Base-Base interactions energy: -1497.278 where: short stacking energy: -607.825 Base-Backbone interact. energy: 0.977 local terms energy: -620.391209 where: bonds (distance) C4'-P energy: -105.518 bonds (distance) P-C4' energy: -118.605 flat angles C4'-P-C4' energy: -135.627 flat angles P-C4'-P energy: -82.217 tors. eta vs tors. theta energy: -178.424 Dist. restrs. and SS energy: 30.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1956.807073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.807073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.708287 (E_RNA) where: Base-Base interactions energy: -1385.594 where: short stacking energy: -550.133 Base-Backbone interact. energy: -1.565 local terms energy: -587.549184 where: bonds (distance) C4'-P energy: -110.571 bonds (distance) P-C4' energy: -110.499 flat angles C4'-P-C4' energy: -132.142 flat angles P-C4'-P energy: -78.166 tors. eta vs tors. theta energy: -156.172 Dist. restrs. and SS energy: 17.901 (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: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1872.792244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.792244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.369266 (E_RNA) where: Base-Base interactions energy: -1326.551 where: short stacking energy: -541.750 Base-Backbone interact. energy: -0.503 local terms energy: -560.316024 where: bonds (distance) C4'-P energy: -100.605 bonds (distance) P-C4' energy: -106.648 flat angles C4'-P-C4' energy: -119.276 flat angles P-C4'-P energy: -84.878 tors. eta vs tors. theta energy: -148.909 Dist. restrs. and SS energy: 14.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1767.588088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.588088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.668139 (E_RNA) where: Base-Base interactions energy: -1226.325 where: short stacking energy: -486.106 Base-Backbone interact. energy: 0.739 local terms energy: -569.081934 where: bonds (distance) C4'-P energy: -112.571 bonds (distance) P-C4' energy: -120.314 flat angles C4'-P-C4' energy: -121.023 flat angles P-C4'-P energy: -78.332 tors. eta vs tors. theta energy: -136.842 Dist. restrs. and SS energy: 27.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1674.217490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.217490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.384715 (E_RNA) where: Base-Base interactions energy: -1154.821 where: short stacking energy: -476.968 Base-Backbone interact. energy: -4.716 local terms energy: -530.847095 where: bonds (distance) C4'-P energy: -110.945 bonds (distance) P-C4' energy: -100.683 flat angles C4'-P-C4' energy: -117.420 flat angles P-C4'-P energy: -76.308 tors. eta vs tors. theta energy: -125.491 Dist. restrs. and SS energy: 16.167 (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: 286 Temperature: 1.300000 Total energy: -1574.851219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.851219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.933153 (E_RNA) where: Base-Base interactions energy: -1114.341 where: short stacking energy: -438.705 Base-Backbone interact. energy: 1.075 local terms energy: -481.666783 where: bonds (distance) C4'-P energy: -92.611 bonds (distance) P-C4' energy: -108.186 flat angles C4'-P-C4' energy: -101.543 flat angles P-C4'-P energy: -72.958 tors. eta vs tors. theta energy: -106.369 Dist. restrs. and SS energy: 20.082 (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: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1436.210766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.210766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.492782 (E_RNA) where: Base-Base interactions energy: -1014.699 where: short stacking energy: -387.080 Base-Backbone interact. energy: -2.460 local terms energy: -448.334425 where: bonds (distance) C4'-P energy: -83.696 bonds (distance) P-C4' energy: -107.198 flat angles C4'-P-C4' energy: -103.452 flat angles P-C4'-P energy: -57.182 tors. eta vs tors. theta energy: -96.806 Dist. restrs. and SS energy: 29.282 (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: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -2289.779287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.779287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.657047 (E_RNA) where: Base-Base interactions energy: -1613.063 where: short stacking energy: -649.003 Base-Backbone interact. energy: -3.634 local terms energy: -682.960018 where: bonds (distance) C4'-P energy: -125.886 bonds (distance) P-C4' energy: -134.088 flat angles C4'-P-C4' energy: -153.765 flat angles P-C4'-P energy: -86.405 tors. eta vs tors. theta energy: -182.816 Dist. restrs. and SS energy: 9.878 (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: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -2170.103881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.103881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.999278 (E_RNA) where: Base-Base interactions energy: -1549.750 where: short stacking energy: -588.846 Base-Backbone interact. energy: -4.822 local terms energy: -637.427040 where: bonds (distance) C4'-P energy: -124.633 bonds (distance) P-C4' energy: -99.248 flat angles C4'-P-C4' energy: -142.179 flat angles P-C4'-P energy: -95.924 tors. eta vs tors. theta energy: -175.444 Dist. restrs. and SS energy: 21.895 (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: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -2166.530024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.530024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.375827 (E_RNA) where: Base-Base interactions energy: -1540.039 where: short stacking energy: -608.933 Base-Backbone interact. energy: 1.078 local terms energy: -641.415088 where: bonds (distance) C4'-P energy: -114.594 bonds (distance) P-C4' energy: -121.845 flat angles C4'-P-C4' energy: -146.536 flat angles P-C4'-P energy: -83.512 tors. eta vs tors. theta energy: -174.928 Dist. restrs. and SS energy: 13.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -2072.055335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.055335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.413512 (E_RNA) where: Base-Base interactions energy: -1467.671 where: short stacking energy: -573.896 Base-Backbone interact. energy: -6.178 local terms energy: -616.564601 where: bonds (distance) C4'-P energy: -102.177 bonds (distance) P-C4' energy: -115.755 flat angles C4'-P-C4' energy: -148.144 flat angles P-C4'-P energy: -82.591 tors. eta vs tors. theta energy: -167.898 Dist. restrs. and SS energy: 18.358 (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: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -2000.119124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.119124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.703201 (E_RNA) where: Base-Base interactions energy: -1387.950 where: short stacking energy: -546.965 Base-Backbone interact. energy: -2.361 local terms energy: -622.391718 where: bonds (distance) C4'-P energy: -117.800 bonds (distance) P-C4' energy: -113.805 flat angles C4'-P-C4' energy: -131.505 flat angles P-C4'-P energy: -97.798 tors. eta vs tors. theta energy: -161.483 Dist. restrs. and SS energy: 12.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1838.992836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.992836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.032388 (E_RNA) where: Base-Base interactions energy: -1293.083 where: short stacking energy: -525.990 Base-Backbone interact. energy: 3.623 local terms energy: -568.572006 where: bonds (distance) C4'-P energy: -108.869 bonds (distance) P-C4' energy: -106.471 flat angles C4'-P-C4' energy: -116.156 flat angles P-C4'-P energy: -78.032 tors. eta vs tors. theta energy: -159.044 Dist. restrs. and SS energy: 19.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1767.737346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.737346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.779880 (E_RNA) where: Base-Base interactions energy: -1251.951 where: short stacking energy: -495.093 Base-Backbone interact. energy: -1.252 local terms energy: -531.577086 where: bonds (distance) C4'-P energy: -106.041 bonds (distance) P-C4' energy: -102.637 flat angles C4'-P-C4' energy: -116.451 flat angles P-C4'-P energy: -57.463 tors. eta vs tors. theta energy: -148.985 Dist. restrs. and SS energy: 17.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1610.543749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.543749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.234196 (E_RNA) where: Base-Base interactions energy: -1142.673 where: short stacking energy: -455.374 Base-Backbone interact. energy: -3.001 local terms energy: -491.560161 where: bonds (distance) C4'-P energy: -97.243 bonds (distance) P-C4' energy: -116.605 flat angles C4'-P-C4' energy: -115.092 flat angles P-C4'-P energy: -51.442 tors. eta vs tors. theta energy: -111.178 Dist. restrs. and SS energy: 26.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1523.596907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.596907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.656281 (E_RNA) where: Base-Base interactions energy: -1085.635 where: short stacking energy: -448.562 Base-Backbone interact. energy: 5.205 local terms energy: -477.226041 where: bonds (distance) C4'-P energy: -113.376 bonds (distance) P-C4' energy: -92.314 flat angles C4'-P-C4' energy: -113.570 flat angles P-C4'-P energy: -44.611 tors. eta vs tors. theta energy: -113.355 Dist. restrs. and SS energy: 34.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1394.592473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.592473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.455827 (E_RNA) where: Base-Base interactions energy: -976.996 where: short stacking energy: -377.727 Base-Backbone interact. energy: 3.683 local terms energy: -446.142792 where: bonds (distance) C4'-P energy: -86.273 bonds (distance) P-C4' energy: -103.402 flat angles C4'-P-C4' energy: -96.987 flat angles P-C4'-P energy: -86.979 tors. eta vs tors. theta energy: -72.501 Dist. restrs. and SS energy: 24.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -2250.767822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.767822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.045593 (E_RNA) where: Base-Base interactions energy: -1574.266 where: short stacking energy: -652.240 Base-Backbone interact. energy: 1.786 local terms energy: -691.565478 where: bonds (distance) C4'-P energy: -132.350 bonds (distance) P-C4' energy: -137.923 flat angles C4'-P-C4' energy: -142.063 flat angles P-C4'-P energy: -95.488 tors. eta vs tors. theta energy: -183.741 Dist. restrs. and SS energy: 13.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -2168.383694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.383694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.529741 (E_RNA) where: Base-Base interactions energy: -1540.410 where: short stacking energy: -600.361 Base-Backbone interact. energy: -8.060 local terms energy: -640.059442 where: bonds (distance) C4'-P energy: -118.763 bonds (distance) P-C4' energy: -132.714 flat angles C4'-P-C4' energy: -124.124 flat angles P-C4'-P energy: -97.057 tors. eta vs tors. theta energy: -167.401 Dist. restrs. and SS energy: 20.146 (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: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -2156.226071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.226071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.090467 (E_RNA) where: Base-Base interactions energy: -1539.384 where: short stacking energy: -603.736 Base-Backbone interact. energy: -1.445 local terms energy: -633.261415 where: bonds (distance) C4'-P energy: -97.453 bonds (distance) P-C4' energy: -123.907 flat angles C4'-P-C4' energy: -142.194 flat angles P-C4'-P energy: -94.181 tors. eta vs tors. theta energy: -175.526 Dist. restrs. and SS energy: 17.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -2074.203637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.203637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.509979 (E_RNA) where: Base-Base interactions energy: -1465.183 where: short stacking energy: -597.956 Base-Backbone interact. energy: -1.282 local terms energy: -634.045213 where: bonds (distance) C4'-P energy: -108.597 bonds (distance) P-C4' energy: -122.080 flat angles C4'-P-C4' energy: -152.276 flat angles P-C4'-P energy: -76.828 tors. eta vs tors. theta energy: -174.264 Dist. restrs. and SS energy: 26.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1941.125823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.125823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.114803 (E_RNA) where: Base-Base interactions energy: -1362.599 where: short stacking energy: -547.918 Base-Backbone interact. energy: -3.659 local terms energy: -588.857302 where: bonds (distance) C4'-P energy: -111.555 bonds (distance) P-C4' energy: -118.895 flat angles C4'-P-C4' energy: -138.333 flat angles P-C4'-P energy: -77.186 tors. eta vs tors. theta energy: -142.888 Dist. restrs. and SS energy: 13.989 (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: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1846.083202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.083202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.954402 (E_RNA) where: Base-Base interactions energy: -1293.975 where: short stacking energy: -526.075 Base-Backbone interact. energy: 0.465 local terms energy: -569.444670 where: bonds (distance) C4'-P energy: -107.182 bonds (distance) P-C4' energy: -115.952 flat angles C4'-P-C4' energy: -116.598 flat angles P-C4'-P energy: -81.209 tors. eta vs tors. theta energy: -148.504 Dist. restrs. and SS energy: 16.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1772.728605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.728605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.914253 (E_RNA) where: Base-Base interactions energy: -1240.877 where: short stacking energy: -508.327 Base-Backbone interact. energy: -3.151 local terms energy: -540.886072 where: bonds (distance) C4'-P energy: -97.455 bonds (distance) P-C4' energy: -114.165 flat angles C4'-P-C4' energy: -112.069 flat angles P-C4'-P energy: -81.315 tors. eta vs tors. theta energy: -135.882 Dist. restrs. and SS energy: 12.186 (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: 288 Temperature: 1.250000 Total energy: -1660.607656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.607656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.739257 (E_RNA) where: Base-Base interactions energy: -1169.109 where: short stacking energy: -484.765 Base-Backbone interact. energy: -2.431 local terms energy: -509.198912 where: bonds (distance) C4'-P energy: -90.514 bonds (distance) P-C4' energy: -100.569 flat angles C4'-P-C4' energy: -118.971 flat angles P-C4'-P energy: -70.253 tors. eta vs tors. theta energy: -128.892 Dist. restrs. and SS energy: 20.132 (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: 288 Temperature: 1.300000 Total energy: -1522.374921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.374921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.220638 (E_RNA) where: Base-Base interactions energy: -1075.082 where: short stacking energy: -461.241 Base-Backbone interact. energy: -0.495 local terms energy: -480.644048 where: bonds (distance) C4'-P energy: -105.460 bonds (distance) P-C4' energy: -92.606 flat angles C4'-P-C4' energy: -99.347 flat angles P-C4'-P energy: -59.785 tors. eta vs tors. theta energy: -123.447 Dist. restrs. and SS energy: 33.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1378.677772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.677772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.204720 (E_RNA) where: Base-Base interactions energy: -995.300 where: short stacking energy: -395.240 Base-Backbone interact. energy: -1.457 local terms energy: -415.448461 where: bonds (distance) C4'-P energy: -99.189 bonds (distance) P-C4' energy: -77.200 flat angles C4'-P-C4' energy: -82.441 flat angles P-C4'-P energy: -71.760 tors. eta vs tors. theta energy: -84.860 Dist. restrs. and SS energy: 33.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -2284.126350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.126350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.922636 (E_RNA) where: Base-Base interactions energy: -1610.629 where: short stacking energy: -661.022 Base-Backbone interact. energy: -2.963 local terms energy: -681.330585 where: bonds (distance) C4'-P energy: -135.639 bonds (distance) P-C4' energy: -113.920 flat angles C4'-P-C4' energy: -147.474 flat angles P-C4'-P energy: -91.860 tors. eta vs tors. theta energy: -192.438 Dist. restrs. and SS energy: 10.796 (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: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -2214.123534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.123534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.421942 (E_RNA) where: Base-Base interactions energy: -1594.561 where: short stacking energy: -610.408 Base-Backbone interact. energy: -1.044 local terms energy: -634.816858 where: bonds (distance) C4'-P energy: -112.665 bonds (distance) P-C4' energy: -120.775 flat angles C4'-P-C4' energy: -132.353 flat angles P-C4'-P energy: -88.738 tors. eta vs tors. theta energy: -180.287 Dist. restrs. and SS energy: 16.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -2148.296360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.296360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.476550 (E_RNA) where: Base-Base interactions energy: -1555.562 where: short stacking energy: -627.613 Base-Backbone interact. energy: 3.810 local terms energy: -618.724513 where: bonds (distance) C4'-P energy: -117.243 bonds (distance) P-C4' energy: -108.750 flat angles C4'-P-C4' energy: -124.378 flat angles P-C4'-P energy: -94.629 tors. eta vs tors. theta energy: -173.725 Dist. restrs. and SS energy: 22.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -2092.180279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.180279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.692651 (E_RNA) where: Base-Base interactions energy: -1479.700 where: short stacking energy: -610.603 Base-Backbone interact. energy: 3.732 local terms energy: -639.724423 where: bonds (distance) C4'-P energy: -117.856 bonds (distance) P-C4' energy: -118.891 flat angles C4'-P-C4' energy: -139.041 flat angles P-C4'-P energy: -88.666 tors. eta vs tors. theta energy: -175.271 Dist. restrs. and SS energy: 23.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1985.438927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.438927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.794369 (E_RNA) where: Base-Base interactions energy: -1383.236 where: short stacking energy: -554.333 Base-Backbone interact. energy: -3.431 local terms energy: -612.127362 where: bonds (distance) C4'-P energy: -106.408 bonds (distance) P-C4' energy: -122.139 flat angles C4'-P-C4' energy: -135.990 flat angles P-C4'-P energy: -84.901 tors. eta vs tors. theta energy: -162.688 Dist. restrs. and SS energy: 13.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1833.589198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.589198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.681287 (E_RNA) where: Base-Base interactions energy: -1291.781 where: short stacking energy: -531.487 Base-Backbone interact. energy: -3.769 local terms energy: -549.131371 where: bonds (distance) C4'-P energy: -108.189 bonds (distance) P-C4' energy: -100.417 flat angles C4'-P-C4' energy: -113.736 flat angles P-C4'-P energy: -75.386 tors. eta vs tors. theta energy: -151.404 Dist. restrs. and SS energy: 11.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1825.860778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.860778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.817491 (E_RNA) where: Base-Base interactions energy: -1277.710 where: short stacking energy: -498.851 Base-Backbone interact. energy: 1.412 local terms energy: -561.519262 where: bonds (distance) C4'-P energy: -103.045 bonds (distance) P-C4' energy: -93.054 flat angles C4'-P-C4' energy: -121.104 flat angles P-C4'-P energy: -80.910 tors. eta vs tors. theta energy: -163.406 Dist. restrs. and SS energy: 11.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1647.155688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.155688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.973412 (E_RNA) where: Base-Base interactions energy: -1143.032 where: short stacking energy: -459.587 Base-Backbone interact. energy: -2.497 local terms energy: -523.444929 where: bonds (distance) C4'-P energy: -100.849 bonds (distance) P-C4' energy: -102.025 flat angles C4'-P-C4' energy: -129.060 flat angles P-C4'-P energy: -63.778 tors. eta vs tors. theta energy: -127.734 Dist. restrs. and SS energy: 21.818 (S_DIST_RNA) chem. 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: -1556.948689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.948689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.237618 (E_RNA) where: Base-Base interactions energy: -1095.800 where: short stacking energy: -445.994 Base-Backbone interact. energy: -0.743 local terms energy: -484.695226 where: bonds (distance) C4'-P energy: -77.692 bonds (distance) P-C4' energy: -113.119 flat angles C4'-P-C4' energy: -113.790 flat angles P-C4'-P energy: -63.993 tors. eta vs tors. theta energy: -116.102 Dist. restrs. and SS energy: 24.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1415.022285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.022285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.148988 (E_RNA) where: Base-Base interactions energy: -1008.337 where: short stacking energy: -408.778 Base-Backbone interact. energy: 2.561 local terms energy: -435.373500 where: bonds (distance) C4'-P energy: -95.041 bonds (distance) P-C4' energy: -90.463 flat angles C4'-P-C4' energy: -92.398 flat angles P-C4'-P energy: -54.980 tors. eta vs tors. theta energy: -102.492 Dist. restrs. and SS energy: 26.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -2254.455341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.455341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.118472 (E_RNA) where: Base-Base interactions energy: -1572.679 where: short stacking energy: -636.603 Base-Backbone interact. energy: 3.816 local terms energy: -699.255272 where: bonds (distance) C4'-P energy: -124.815 bonds (distance) P-C4' energy: -120.610 flat angles C4'-P-C4' energy: -147.293 flat angles P-C4'-P energy: -108.837 tors. eta vs tors. theta energy: -197.701 Dist. restrs. and SS energy: 13.663 (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: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -2209.673565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.673565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.172319 (E_RNA) where: Base-Base interactions energy: -1554.148 where: short stacking energy: -610.041 Base-Backbone interact. energy: -3.584 local terms energy: -667.440171 where: bonds (distance) C4'-P energy: -132.853 bonds (distance) P-C4' energy: -125.659 flat angles C4'-P-C4' energy: -135.908 flat angles P-C4'-P energy: -92.845 tors. eta vs tors. theta energy: -180.176 Dist. restrs. and SS energy: 15.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -2165.634730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.634730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.576181 (E_RNA) where: Base-Base interactions energy: -1531.931 where: short stacking energy: -616.145 Base-Backbone interact. energy: -4.188 local terms energy: -656.456952 where: bonds (distance) C4'-P energy: -126.286 bonds (distance) P-C4' energy: -123.334 flat angles C4'-P-C4' energy: -139.423 flat angles P-C4'-P energy: -90.643 tors. eta vs tors. theta energy: -176.770 Dist. restrs. and SS energy: 26.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -2062.050763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.050763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.887446 (E_RNA) where: Base-Base interactions energy: -1457.790 where: short stacking energy: -577.513 Base-Backbone interact. energy: -1.448 local terms energy: -625.649835 where: bonds (distance) C4'-P energy: -125.281 bonds (distance) P-C4' energy: -117.460 flat angles C4'-P-C4' energy: -130.161 flat angles P-C4'-P energy: -89.246 tors. eta vs tors. theta energy: -163.502 Dist. restrs. and SS energy: 22.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1960.724954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.724954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.257415 (E_RNA) where: Base-Base interactions energy: -1382.087 where: short stacking energy: -559.438 Base-Backbone interact. energy: -0.332 local terms energy: -591.837609 where: bonds (distance) C4'-P energy: -112.339 bonds (distance) P-C4' energy: -105.083 flat angles C4'-P-C4' energy: -137.070 flat angles P-C4'-P energy: -71.000 tors. eta vs tors. theta energy: -166.346 Dist. restrs. and SS energy: 13.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1898.788076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.788076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.357567 (E_RNA) where: Base-Base interactions energy: -1328.345 where: short stacking energy: -542.784 Base-Backbone interact. energy: -2.819 local terms energy: -584.193423 where: bonds (distance) C4'-P energy: -110.405 bonds (distance) P-C4' energy: -108.586 flat angles C4'-P-C4' energy: -122.472 flat angles P-C4'-P energy: -76.371 tors. eta vs tors. theta energy: -166.360 Dist. restrs. and SS energy: 16.569 (S_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: 290 Temperature: 1.200000 Total energy: -1749.175153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.175153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.887589 (E_RNA) where: Base-Base interactions energy: -1214.291 where: short stacking energy: -497.454 Base-Backbone interact. energy: 5.107 local terms energy: -557.702774 where: bonds (distance) C4'-P energy: -110.250 bonds (distance) P-C4' energy: -122.961 flat angles C4'-P-C4' energy: -109.484 flat angles P-C4'-P energy: -72.149 tors. eta vs tors. theta energy: -142.859 Dist. restrs. and SS energy: 17.712 (S_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: 290 Temperature: 1.250000 Total energy: -1630.871256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.871256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.436867 (E_RNA) where: Base-Base interactions energy: -1139.073 where: short stacking energy: -449.619 Base-Backbone interact. energy: 0.498 local terms energy: -511.862803 where: bonds (distance) C4'-P energy: -97.787 bonds (distance) P-C4' energy: -92.291 flat angles C4'-P-C4' energy: -123.332 flat angles P-C4'-P energy: -74.405 tors. eta vs tors. theta energy: -124.048 Dist. restrs. and SS energy: 19.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1578.570667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.570667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.225515 (E_RNA) where: Base-Base interactions energy: -1104.810 where: short stacking energy: -461.740 Base-Backbone interact. energy: -2.139 local terms energy: -492.276302 where: bonds (distance) C4'-P energy: -93.610 bonds (distance) P-C4' energy: -104.364 flat angles C4'-P-C4' energy: -108.973 flat angles P-C4'-P energy: -65.001 tors. eta vs tors. theta energy: -120.328 Dist. restrs. and SS energy: 20.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1429.002896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.002896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.396803 (E_RNA) where: Base-Base interactions energy: -1017.746 where: short stacking energy: -396.529 Base-Backbone interact. energy: 4.033 local terms energy: -436.683331 where: bonds (distance) C4'-P energy: -72.234 bonds (distance) P-C4' energy: -96.763 flat angles C4'-P-C4' energy: -109.414 flat angles P-C4'-P energy: -52.448 tors. eta vs tors. theta energy: -105.823 Dist. restrs. and SS energy: 21.394 (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: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -2249.889577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.889577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.844409 (E_RNA) where: Base-Base interactions energy: -1578.723 where: short stacking energy: -663.109 Base-Backbone interact. energy: 0.657 local terms energy: -684.778453 where: bonds (distance) C4'-P energy: -127.081 bonds (distance) P-C4' energy: -125.068 flat angles C4'-P-C4' energy: -137.645 flat angles P-C4'-P energy: -104.012 tors. eta vs tors. theta energy: -190.973 Dist. restrs. and SS energy: 12.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -2220.993782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.993782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.743650 (E_RNA) where: Base-Base interactions energy: -1578.301 where: short stacking energy: -641.747 Base-Backbone interact. energy: 0.356 local terms energy: -656.798673 where: bonds (distance) C4'-P energy: -113.477 bonds (distance) P-C4' energy: -115.083 flat angles C4'-P-C4' energy: -142.831 flat angles P-C4'-P energy: -90.246 tors. eta vs tors. theta energy: -195.162 Dist. restrs. and SS energy: 13.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -2172.778493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.778493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.553003 (E_RNA) where: Base-Base interactions energy: -1545.380 where: short stacking energy: -639.044 Base-Backbone interact. energy: -0.270 local terms energy: -652.902672 where: bonds (distance) C4'-P energy: -121.557 bonds (distance) P-C4' energy: -131.303 flat angles C4'-P-C4' energy: -137.556 flat angles P-C4'-P energy: -84.139 tors. eta vs tors. theta energy: -178.347 Dist. restrs. and SS energy: 25.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -2027.101102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.101102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.574037 (E_RNA) where: Base-Base interactions energy: -1440.646 where: short stacking energy: -536.653 Base-Backbone interact. energy: -3.472 local terms energy: -603.456262 where: bonds (distance) C4'-P energy: -126.457 bonds (distance) P-C4' energy: -104.113 flat angles C4'-P-C4' energy: -131.060 flat angles P-C4'-P energy: -82.295 tors. eta vs tors. theta energy: -159.531 Dist. restrs. and SS energy: 20.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1992.047911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.047911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.532791 (E_RNA) where: Base-Base interactions energy: -1420.633 where: short stacking energy: -590.954 Base-Backbone interact. energy: 3.217 local terms energy: -589.117732 where: bonds (distance) C4'-P energy: -93.264 bonds (distance) P-C4' energy: -125.113 flat angles C4'-P-C4' energy: -124.559 flat angles P-C4'-P energy: -71.685 tors. eta vs tors. theta energy: -174.496 Dist. restrs. and SS energy: 14.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1875.071617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.071617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.665344 (E_RNA) where: Base-Base interactions energy: -1302.577 where: short stacking energy: -534.550 Base-Backbone interact. energy: -3.434 local terms energy: -585.654882 where: bonds (distance) C4'-P energy: -115.814 bonds (distance) P-C4' energy: -100.125 flat angles C4'-P-C4' energy: -132.409 flat angles P-C4'-P energy: -83.636 tors. eta vs tors. theta energy: -153.671 Dist. restrs. and SS energy: 16.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1808.382461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.382461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.478724 (E_RNA) where: Base-Base interactions energy: -1266.494 where: short stacking energy: -513.867 Base-Backbone interact. energy: -0.465 local terms energy: -559.520000 where: bonds (distance) C4'-P energy: -126.678 bonds (distance) P-C4' energy: -109.235 flat angles C4'-P-C4' energy: -105.432 flat angles P-C4'-P energy: -71.953 tors. eta vs tors. theta energy: -146.222 Dist. restrs. and SS energy: 18.096 (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: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1723.863431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.863431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.703936 (E_RNA) where: Base-Base interactions energy: -1226.285 where: short stacking energy: -499.295 Base-Backbone interact. energy: -0.827 local terms energy: -507.592256 where: bonds (distance) C4'-P energy: -108.347 bonds (distance) P-C4' energy: -84.876 flat angles C4'-P-C4' energy: -125.763 flat angles P-C4'-P energy: -56.029 tors. eta vs tors. theta energy: -132.577 Dist. restrs. and SS energy: 10.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1582.673589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.673589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.607008 (E_RNA) where: Base-Base interactions energy: -1106.836 where: short stacking energy: -439.609 Base-Backbone interact. energy: -0.990 local terms energy: -499.780747 where: bonds (distance) C4'-P energy: -122.355 bonds (distance) P-C4' energy: -99.458 flat angles C4'-P-C4' energy: -112.241 flat angles P-C4'-P energy: -44.358 tors. eta vs tors. theta energy: -121.367 Dist. restrs. and SS energy: 24.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1454.237732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.237732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.432560 (E_RNA) where: Base-Base interactions energy: -1032.300 where: short stacking energy: -402.512 Base-Backbone interact. energy: -2.081 local terms energy: -450.050670 where: bonds (distance) C4'-P energy: -78.484 bonds (distance) P-C4' energy: -84.106 flat angles C4'-P-C4' energy: -107.291 flat angles P-C4'-P energy: -81.077 tors. eta vs tors. theta energy: -99.093 Dist. restrs. and SS energy: 30.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -2250.070064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.070064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.882043 (E_RNA) where: Base-Base interactions energy: -1566.050 where: short stacking energy: -646.976 Base-Backbone interact. energy: -0.180 local terms energy: -698.651976 where: bonds (distance) C4'-P energy: -126.119 bonds (distance) P-C4' energy: -132.051 flat angles C4'-P-C4' energy: -139.250 flat angles P-C4'-P energy: -108.574 tors. eta vs tors. theta energy: -192.659 Dist. restrs. and SS energy: 14.812 (S_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: 292 Temperature: 0.950000 Total energy: -2198.447707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.447707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.901890 (E_RNA) where: Base-Base interactions energy: -1542.891 where: short stacking energy: -636.213 Base-Backbone interact. energy: -3.315 local terms energy: -668.695941 where: bonds (distance) C4'-P energy: -107.201 bonds (distance) P-C4' energy: -129.294 flat angles C4'-P-C4' energy: -140.916 flat angles P-C4'-P energy: -102.986 tors. eta vs tors. theta energy: -188.299 Dist. restrs. and SS energy: 16.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -2148.614426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.614426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.222738 (E_RNA) where: Base-Base interactions energy: -1532.728 where: short stacking energy: -602.328 Base-Backbone interact. energy: -0.877 local terms energy: -643.617736 where: bonds (distance) C4'-P energy: -106.826 bonds (distance) P-C4' energy: -134.907 flat angles C4'-P-C4' energy: -141.366 flat angles P-C4'-P energy: -79.686 tors. eta vs tors. theta energy: -180.833 Dist. restrs. and SS energy: 28.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -2060.262826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.262826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.397791 (E_RNA) where: Base-Base interactions energy: -1447.064 where: short stacking energy: -573.941 Base-Backbone interact. energy: -5.802 local terms energy: -630.532089 where: bonds (distance) C4'-P energy: -116.168 bonds (distance) P-C4' energy: -113.939 flat angles C4'-P-C4' energy: -143.820 flat angles P-C4'-P energy: -89.359 tors. eta vs tors. theta energy: -167.246 Dist. restrs. and SS energy: 23.135 (S_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: 292 Temperature: 1.100000 Total energy: -1973.440134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.440134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.250537 (E_RNA) where: Base-Base interactions energy: -1397.979 where: short stacking energy: -574.510 Base-Backbone interact. energy: -3.653 local terms energy: -584.618449 where: bonds (distance) C4'-P energy: -107.714 bonds (distance) P-C4' energy: -114.717 flat angles C4'-P-C4' energy: -121.673 flat angles P-C4'-P energy: -79.518 tors. eta vs tors. theta energy: -160.997 Dist. restrs. and SS energy: 12.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1826.532992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.532992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.518139 (E_RNA) where: Base-Base interactions energy: -1299.524 where: short stacking energy: -525.255 Base-Backbone interact. energy: 0.803 local terms energy: -540.797016 where: bonds (distance) C4'-P energy: -92.234 bonds (distance) P-C4' energy: -108.814 flat angles C4'-P-C4' energy: -120.228 flat angles P-C4'-P energy: -77.279 tors. eta vs tors. theta energy: -142.243 Dist. restrs. and SS energy: 12.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1658.271672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.271672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.559376 (E_RNA) where: Base-Base interactions energy: -1168.067 where: short stacking energy: -465.434 Base-Backbone interact. energy: -2.080 local terms energy: -510.412779 where: bonds (distance) C4'-P energy: -97.578 bonds (distance) P-C4' energy: -105.838 flat angles C4'-P-C4' energy: -116.040 flat angles P-C4'-P energy: -74.363 tors. eta vs tors. theta energy: -116.595 Dist. restrs. and SS energy: 22.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1724.137978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.137978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.849803 (E_RNA) where: Base-Base interactions energy: -1208.859 where: short stacking energy: -484.966 Base-Backbone interact. energy: 1.811 local terms energy: -526.801593 where: bonds (distance) C4'-P energy: -108.910 bonds (distance) P-C4' energy: -99.320 flat angles C4'-P-C4' energy: -107.549 flat angles P-C4'-P energy: -73.627 tors. eta vs tors. theta energy: -137.395 Dist. restrs. and SS energy: 9.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1568.149313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.149313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.594284 (E_RNA) where: Base-Base interactions energy: -1124.935 where: short stacking energy: -434.346 Base-Backbone interact. energy: -3.966 local terms energy: -459.693274 where: bonds (distance) C4'-P energy: -108.372 bonds (distance) P-C4' energy: -95.684 flat angles C4'-P-C4' energy: -107.929 flat angles P-C4'-P energy: -59.471 tors. eta vs tors. theta energy: -88.238 Dist. restrs. and SS energy: 20.445 (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: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1418.095137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.095137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.531158 (E_RNA) where: Base-Base interactions energy: -1018.081 where: short stacking energy: -384.936 Base-Backbone interact. energy: -1.335 local terms energy: -426.115248 where: bonds (distance) C4'-P energy: -88.074 bonds (distance) P-C4' energy: -95.364 flat angles C4'-P-C4' energy: -98.541 flat angles P-C4'-P energy: -56.178 tors. eta vs tors. theta energy: -87.960 Dist. restrs. and SS energy: 27.436 (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: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -2251.521491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.521491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.620809 (E_RNA) where: Base-Base interactions energy: -1579.711 where: short stacking energy: -648.420 Base-Backbone interact. energy: -2.055 local terms energy: -682.855261 where: bonds (distance) C4'-P energy: -115.909 bonds (distance) P-C4' energy: -137.108 flat angles C4'-P-C4' energy: -151.583 flat angles P-C4'-P energy: -100.338 tors. eta vs tors. theta energy: -177.917 Dist. restrs. and SS energy: 13.099 (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: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -2213.221185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.221185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.915383 (E_RNA) where: Base-Base interactions energy: -1570.878 where: short stacking energy: -650.867 Base-Backbone interact. energy: -1.079 local terms energy: -656.958228 where: bonds (distance) C4'-P energy: -118.834 bonds (distance) P-C4' energy: -113.875 flat angles C4'-P-C4' energy: -143.443 flat angles P-C4'-P energy: -85.018 tors. eta vs tors. theta energy: -195.788 Dist. restrs. and SS energy: 15.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -2200.676733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.676733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.838659 (E_RNA) where: Base-Base interactions energy: -1558.009 where: short stacking energy: -643.239 Base-Backbone interact. energy: -4.345 local terms energy: -668.484741 where: bonds (distance) C4'-P energy: -119.815 bonds (distance) P-C4' energy: -122.165 flat angles C4'-P-C4' energy: -150.384 flat angles P-C4'-P energy: -88.635 tors. eta vs tors. theta energy: -187.486 Dist. restrs. and SS energy: 30.162 (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: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -2068.576255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.576255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.288923 (E_RNA) where: Base-Base interactions energy: -1482.530 where: short stacking energy: -592.309 Base-Backbone interact. energy: -1.498 local terms energy: -608.261236 where: bonds (distance) C4'-P energy: -107.371 bonds (distance) P-C4' energy: -114.675 flat angles C4'-P-C4' energy: -131.830 flat angles P-C4'-P energy: -86.338 tors. eta vs tors. theta energy: -168.046 Dist. restrs. and SS energy: 23.713 (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: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1945.891944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.891944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.843591 (E_RNA) where: Base-Base interactions energy: -1376.639 where: short stacking energy: -530.903 Base-Backbone interact. energy: -0.244 local terms energy: -581.960894 where: bonds (distance) C4'-P energy: -111.248 bonds (distance) P-C4' energy: -118.365 flat angles C4'-P-C4' energy: -128.636 flat angles P-C4'-P energy: -69.686 tors. eta vs tors. theta energy: -154.026 Dist. restrs. and SS energy: 12.952 (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: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1859.652118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.652118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.281890 (E_RNA) where: Base-Base interactions energy: -1316.294 where: short stacking energy: -543.914 Base-Backbone interact. energy: -1.123 local terms energy: -556.864955 where: bonds (distance) C4'-P energy: -103.464 bonds (distance) P-C4' energy: -101.684 flat angles C4'-P-C4' energy: -131.375 flat angles P-C4'-P energy: -72.368 tors. eta vs tors. theta energy: -147.974 Dist. restrs. and SS energy: 14.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1675.220281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.220281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.587852 (E_RNA) where: Base-Base interactions energy: -1188.008 where: short stacking energy: -478.157 Base-Backbone interact. energy: -0.455 local terms energy: -509.124740 where: bonds (distance) C4'-P energy: -109.277 bonds (distance) P-C4' energy: -79.345 flat angles C4'-P-C4' energy: -117.908 flat angles P-C4'-P energy: -73.785 tors. eta vs tors. theta energy: -128.810 Dist. restrs. and SS energy: 22.368 (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: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1700.472668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.472668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.629328 (E_RNA) where: Base-Base interactions energy: -1194.936 where: short stacking energy: -473.403 Base-Backbone interact. energy: -1.827 local terms energy: -519.865735 where: bonds (distance) C4'-P energy: -86.046 bonds (distance) P-C4' energy: -113.564 flat angles C4'-P-C4' energy: -121.029 flat angles P-C4'-P energy: -77.475 tors. eta vs tors. theta energy: -121.752 Dist. restrs. and SS energy: 16.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1547.390640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.390640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.308313 (E_RNA) where: Base-Base interactions energy: -1073.850 where: short stacking energy: -433.363 Base-Backbone interact. energy: 0.640 local terms energy: -491.098565 where: bonds (distance) C4'-P energy: -111.321 bonds (distance) P-C4' energy: -101.453 flat angles C4'-P-C4' energy: -100.952 flat angles P-C4'-P energy: -67.443 tors. eta vs tors. theta energy: -109.930 Dist. restrs. and SS energy: 16.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1419.105455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.105455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.004248 (E_RNA) where: Base-Base interactions energy: -1003.067 where: short stacking energy: -390.993 Base-Backbone interact. energy: 0.484 local terms energy: -440.421663 where: bonds (distance) C4'-P energy: -83.703 bonds (distance) P-C4' energy: -91.647 flat angles C4'-P-C4' energy: -107.831 flat angles P-C4'-P energy: -57.360 tors. eta vs tors. theta energy: -99.880 Dist. restrs. and SS energy: 23.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -2245.050144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.050144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.525719 (E_RNA) where: Base-Base interactions energy: -1578.782 where: short stacking energy: -661.175 Base-Backbone interact. energy: -2.253 local terms energy: -679.490719 where: bonds (distance) C4'-P energy: -120.671 bonds (distance) P-C4' energy: -131.395 flat angles C4'-P-C4' energy: -148.349 flat angles P-C4'-P energy: -90.261 tors. eta vs tors. theta energy: -188.814 Dist. restrs. and SS energy: 15.476 (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: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -2177.901523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.901523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.339019 (E_RNA) where: Base-Base interactions energy: -1555.826 where: short stacking energy: -611.364 Base-Backbone interact. energy: 2.385 local terms energy: -640.898488 where: bonds (distance) C4'-P energy: -111.965 bonds (distance) P-C4' energy: -125.366 flat angles C4'-P-C4' energy: -120.791 flat angles P-C4'-P energy: -100.012 tors. eta vs tors. theta energy: -182.765 Dist. restrs. and SS energy: 16.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -2185.272749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.272749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.687321 (E_RNA) where: Base-Base interactions energy: -1535.288 where: short stacking energy: -626.176 Base-Backbone interact. energy: -3.286 local terms energy: -672.113943 where: bonds (distance) C4'-P energy: -110.642 bonds (distance) P-C4' energy: -128.218 flat angles C4'-P-C4' energy: -143.984 flat angles P-C4'-P energy: -92.451 tors. eta vs tors. theta energy: -196.819 Dist. restrs. and SS energy: 25.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -2092.136642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.136642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.932810 (E_RNA) where: Base-Base interactions energy: -1494.500 where: short stacking energy: -613.687 Base-Backbone interact. energy: -5.144 local terms energy: -613.288598 where: bonds (distance) C4'-P energy: -107.911 bonds (distance) P-C4' energy: -105.101 flat angles C4'-P-C4' energy: -126.188 flat angles P-C4'-P energy: -91.063 tors. eta vs tors. theta energy: -183.027 Dist. restrs. and SS energy: 20.796 (S_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: 294 Temperature: 1.100000 Total energy: -1962.202685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.202685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.206095 (E_RNA) where: Base-Base interactions energy: -1418.120 where: short stacking energy: -571.634 Base-Backbone interact. energy: 3.993 local terms energy: -562.078829 where: bonds (distance) C4'-P energy: -100.192 bonds (distance) P-C4' energy: -111.786 flat angles C4'-P-C4' energy: -116.075 flat angles P-C4'-P energy: -81.829 tors. eta vs tors. theta energy: -152.198 Dist. restrs. and SS energy: 14.003 (S_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: 294 Temperature: 1.150000 Total energy: -1837.159632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.159632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.150855 (E_RNA) where: Base-Base interactions energy: -1295.690 where: short stacking energy: -511.195 Base-Backbone interact. energy: 2.200 local terms energy: -558.660905 where: bonds (distance) C4'-P energy: -105.975 bonds (distance) P-C4' energy: -104.631 flat angles C4'-P-C4' energy: -124.467 flat angles P-C4'-P energy: -71.407 tors. eta vs tors. theta energy: -152.181 Dist. restrs. and SS energy: 14.991 (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: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1832.622231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.622231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.714357 (E_RNA) where: Base-Base interactions energy: -1288.638 where: short stacking energy: -537.830 Base-Backbone interact. energy: -2.474 local terms energy: -569.602067 where: bonds (distance) C4'-P energy: -100.392 bonds (distance) P-C4' energy: -113.105 flat angles C4'-P-C4' energy: -122.084 flat angles P-C4'-P energy: -82.927 tors. eta vs tors. theta energy: -151.093 Dist. restrs. and SS energy: 28.092 (S_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: 294 Temperature: 1.250000 Total energy: -1616.403822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.403822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.454044 (E_RNA) where: Base-Base interactions energy: -1102.740 where: short stacking energy: -436.363 Base-Backbone interact. energy: 1.599 local terms energy: -536.312558 where: bonds (distance) C4'-P energy: -120.318 bonds (distance) P-C4' energy: -92.458 flat angles C4'-P-C4' energy: -120.701 flat angles P-C4'-P energy: -73.422 tors. eta vs tors. theta energy: -129.413 Dist. restrs. and SS energy: 21.050 (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: 294 Temperature: 1.300000 Total energy: -1521.667021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.667021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.081806 (E_RNA) where: Base-Base interactions energy: -1028.635 where: short stacking energy: -421.117 Base-Backbone interact. energy: 0.530 local terms energy: -516.976597 where: bonds (distance) C4'-P energy: -93.588 bonds (distance) P-C4' energy: -123.092 flat angles C4'-P-C4' energy: -125.325 flat angles P-C4'-P energy: -57.516 tors. eta vs tors. theta energy: -117.456 Dist. restrs. and SS energy: 23.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1395.739223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.739223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.104970 (E_RNA) where: Base-Base interactions energy: -964.863 where: short stacking energy: -351.897 Base-Backbone interact. energy: -3.246 local terms energy: -444.995215 where: bonds (distance) C4'-P energy: -93.312 bonds (distance) P-C4' energy: -103.402 flat angles C4'-P-C4' energy: -104.550 flat angles P-C4'-P energy: -51.451 tors. eta vs tors. theta energy: -92.280 Dist. restrs. and SS energy: 17.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -2278.895020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.895020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.062086 (E_RNA) where: Base-Base interactions energy: -1598.427 where: short stacking energy: -672.399 Base-Backbone interact. energy: -1.156 local terms energy: -693.478919 where: bonds (distance) C4'-P energy: -114.624 bonds (distance) P-C4' energy: -128.402 flat angles C4'-P-C4' energy: -152.536 flat angles P-C4'-P energy: -104.025 tors. eta vs tors. theta energy: -193.893 Dist. restrs. and SS energy: 14.167 (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: 295 Temperature: 0.950000 Total energy: -2192.374868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.374868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.256941 (E_RNA) where: Base-Base interactions energy: -1559.592 where: short stacking energy: -631.111 Base-Backbone interact. energy: -2.373 local terms energy: -660.292251 where: bonds (distance) C4'-P energy: -123.528 bonds (distance) P-C4' energy: -125.421 flat angles C4'-P-C4' energy: -143.441 flat angles P-C4'-P energy: -81.350 tors. eta vs tors. theta energy: -186.552 Dist. restrs. and SS energy: 29.882 (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: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -2155.851323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.851323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.753781 (E_RNA) where: Base-Base interactions energy: -1522.926 where: short stacking energy: -611.960 Base-Backbone interact. energy: -1.867 local terms energy: -645.959874 where: bonds (distance) C4'-P energy: -117.397 bonds (distance) P-C4' energy: -130.427 flat angles C4'-P-C4' energy: -133.201 flat angles P-C4'-P energy: -92.668 tors. eta vs tors. theta energy: -172.265 Dist. restrs. and SS energy: 14.902 (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: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -2088.771560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.771560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.068749 (E_RNA) where: Base-Base interactions energy: -1472.751 where: short stacking energy: -588.694 Base-Backbone interact. energy: -2.069 local terms energy: -636.248959 where: bonds (distance) C4'-P energy: -104.504 bonds (distance) P-C4' energy: -127.492 flat angles C4'-P-C4' energy: -134.193 flat angles P-C4'-P energy: -94.131 tors. eta vs tors. theta energy: -175.929 Dist. restrs. and SS energy: 22.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1981.505670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.505670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.858180 (E_RNA) where: Base-Base interactions energy: -1417.238 where: short stacking energy: -562.670 Base-Backbone interact. energy: 0.410 local terms energy: -579.029910 where: bonds (distance) C4'-P energy: -109.838 bonds (distance) P-C4' energy: -94.274 flat angles C4'-P-C4' energy: -136.066 flat angles P-C4'-P energy: -70.890 tors. eta vs tors. theta energy: -167.963 Dist. restrs. and SS energy: 14.353 (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: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1829.522365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.522365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.235197 (E_RNA) where: Base-Base interactions energy: -1265.327 where: short stacking energy: -497.963 Base-Backbone interact. energy: 2.605 local terms energy: -584.513341 where: bonds (distance) C4'-P energy: -102.380 bonds (distance) P-C4' energy: -108.272 flat angles C4'-P-C4' energy: -127.030 flat angles P-C4'-P energy: -83.448 tors. eta vs tors. theta energy: -163.384 Dist. restrs. and SS energy: 17.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1748.788384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.788384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.935831 (E_RNA) where: Base-Base interactions energy: -1224.347 where: short stacking energy: -480.661 Base-Backbone interact. energy: -1.785 local terms energy: -539.803993 where: bonds (distance) C4'-P energy: -97.744 bonds (distance) P-C4' energy: -111.453 flat angles C4'-P-C4' energy: -107.893 flat angles P-C4'-P energy: -86.478 tors. eta vs tors. theta energy: -136.237 Dist. restrs. and SS energy: 17.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1656.033896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.033896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.386257 (E_RNA) where: Base-Base interactions energy: -1194.044 where: short stacking energy: -479.303 Base-Backbone interact. energy: -3.243 local terms energy: -489.099232 where: bonds (distance) C4'-P energy: -94.053 bonds (distance) P-C4' energy: -98.150 flat angles C4'-P-C4' energy: -109.120 flat angles P-C4'-P energy: -62.140 tors. eta vs tors. theta energy: -125.636 Dist. restrs. and SS energy: 30.352 (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: 295 Temperature: 1.300000 Total energy: -1533.334500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.334500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.430415 (E_RNA) where: Base-Base interactions energy: -1075.748 where: short stacking energy: -427.587 Base-Backbone interact. energy: -1.393 local terms energy: -468.289359 where: bonds (distance) C4'-P energy: -109.937 bonds (distance) P-C4' energy: -87.649 flat angles C4'-P-C4' energy: -102.299 flat angles P-C4'-P energy: -58.236 tors. eta vs tors. theta energy: -110.167 Dist. restrs. and SS energy: 12.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1347.713719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.713719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.105743 (E_RNA) where: Base-Base interactions energy: -915.456 where: short stacking energy: -355.788 Base-Backbone interact. energy: 4.081 local terms energy: -471.731067 where: bonds (distance) C4'-P energy: -101.231 bonds (distance) P-C4' energy: -120.452 flat angles C4'-P-C4' energy: -86.991 flat angles P-C4'-P energy: -65.859 tors. eta vs tors. theta energy: -97.198 Dist. restrs. and SS energy: 35.392 (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: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -2283.059214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.059214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.385664 (E_RNA) where: Base-Base interactions energy: -1625.860 where: short stacking energy: -664.778 Base-Backbone interact. energy: 6.868 local terms energy: -674.394082 where: bonds (distance) C4'-P energy: -123.432 bonds (distance) P-C4' energy: -127.048 flat angles C4'-P-C4' energy: -151.676 flat angles P-C4'-P energy: -88.028 tors. eta vs tors. theta energy: -184.210 Dist. restrs. and SS energy: 10.326 (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: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -2216.155275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.155275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.739010 (E_RNA) where: Base-Base interactions energy: -1570.836 where: short stacking energy: -659.338 Base-Backbone interact. energy: 2.623 local terms energy: -677.526029 where: bonds (distance) C4'-P energy: -125.867 bonds (distance) P-C4' energy: -127.273 flat angles C4'-P-C4' energy: -139.184 flat angles P-C4'-P energy: -90.264 tors. eta vs tors. theta energy: -194.938 Dist. restrs. and SS energy: 29.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -2125.653950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.653950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.744471 (E_RNA) where: Base-Base interactions energy: -1498.165 where: short stacking energy: -595.420 Base-Backbone interact. energy: 2.084 local terms energy: -652.662957 where: bonds (distance) C4'-P energy: -123.580 bonds (distance) P-C4' energy: -112.803 flat angles C4'-P-C4' energy: -145.881 flat angles P-C4'-P energy: -92.485 tors. eta vs tors. theta energy: -177.913 Dist. restrs. and SS energy: 23.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -2083.652643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.652643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.008488 (E_RNA) where: Base-Base interactions energy: -1484.475 where: short stacking energy: -616.291 Base-Backbone interact. energy: -0.428 local terms energy: -618.105768 where: bonds (distance) C4'-P energy: -101.355 bonds (distance) P-C4' energy: -116.951 flat angles C4'-P-C4' energy: -127.972 flat angles P-C4'-P energy: -91.187 tors. eta vs tors. theta energy: -180.641 Dist. restrs. and SS energy: 19.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1954.721308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.721308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.214564 (E_RNA) where: Base-Base interactions energy: -1373.814 where: short stacking energy: -562.259 Base-Backbone interact. energy: 6.077 local terms energy: -601.477472 where: bonds (distance) C4'-P energy: -103.938 bonds (distance) P-C4' energy: -116.899 flat angles C4'-P-C4' energy: -130.548 flat angles P-C4'-P energy: -83.354 tors. eta vs tors. theta energy: -166.738 Dist. restrs. and SS energy: 14.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1915.195220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.195220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.421717 (E_RNA) where: Base-Base interactions energy: -1353.319 where: short stacking energy: -570.019 Base-Backbone interact. energy: -0.943 local terms energy: -576.159518 where: bonds (distance) C4'-P energy: -100.513 bonds (distance) P-C4' energy: -118.721 flat angles C4'-P-C4' energy: -120.163 flat angles P-C4'-P energy: -76.696 tors. eta vs tors. theta energy: -160.066 Dist. restrs. and SS energy: 15.226 (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: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1773.334717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.334717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.355463 (E_RNA) where: Base-Base interactions energy: -1223.399 where: short stacking energy: -507.190 Base-Backbone interact. energy: -3.258 local terms energy: -561.698365 where: bonds (distance) C4'-P energy: -102.400 bonds (distance) P-C4' energy: -117.213 flat angles C4'-P-C4' energy: -117.735 flat angles P-C4'-P energy: -78.798 tors. eta vs tors. theta energy: -145.553 Dist. restrs. and SS energy: 15.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1682.507112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.507112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.933768 (E_RNA) where: Base-Base interactions energy: -1196.472 where: short stacking energy: -488.281 Base-Backbone interact. energy: 0.816 local terms energy: -510.277680 where: bonds (distance) C4'-P energy: -93.282 bonds (distance) P-C4' energy: -116.152 flat angles C4'-P-C4' energy: -110.987 flat angles P-C4'-P energy: -59.146 tors. eta vs tors. theta energy: -130.710 Dist. restrs. and SS energy: 23.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1594.226654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.226654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.679482 (E_RNA) where: Base-Base interactions energy: -1162.216 where: short stacking energy: -452.844 Base-Backbone interact. energy: 2.332 local terms energy: -453.795882 where: bonds (distance) C4'-P energy: -82.720 bonds (distance) P-C4' energy: -98.848 flat angles C4'-P-C4' energy: -85.952 flat angles P-C4'-P energy: -71.755 tors. eta vs tors. theta energy: -114.521 Dist. restrs. and SS energy: 19.453 (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: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1323.243903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.243903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.101121 (E_RNA) where: Base-Base interactions energy: -928.143 where: short stacking energy: -371.072 Base-Backbone interact. energy: 0.146 local terms energy: -433.104016 where: bonds (distance) C4'-P energy: -92.542 bonds (distance) P-C4' energy: -94.930 flat angles C4'-P-C4' energy: -102.186 flat angles P-C4'-P energy: -68.935 tors. eta vs tors. theta energy: -74.510 Dist. restrs. and SS energy: 37.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -2263.334879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.334879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.100322 (E_RNA) where: Base-Base interactions energy: -1577.710 where: short stacking energy: -638.544 Base-Backbone interact. energy: -5.253 local terms energy: -692.136643 where: bonds (distance) C4'-P energy: -134.934 bonds (distance) P-C4' energy: -132.855 flat angles C4'-P-C4' energy: -144.331 flat angles P-C4'-P energy: -88.932 tors. eta vs tors. theta energy: -191.083 Dist. restrs. and SS energy: 11.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -2209.655059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.655059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.513575 (E_RNA) where: Base-Base interactions energy: -1566.491 where: short stacking energy: -637.872 Base-Backbone interact. energy: -3.132 local terms energy: -663.890380 where: bonds (distance) C4'-P energy: -119.731 bonds (distance) P-C4' energy: -131.194 flat angles C4'-P-C4' energy: -140.204 flat angles P-C4'-P energy: -84.453 tors. eta vs tors. theta energy: -188.308 Dist. restrs. and SS energy: 23.859 (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: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -2109.313713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.313713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.395202 (E_RNA) where: Base-Base interactions energy: -1485.207 where: short stacking energy: -606.814 Base-Backbone interact. energy: -3.340 local terms energy: -641.848206 where: bonds (distance) C4'-P energy: -113.216 bonds (distance) P-C4' energy: -118.648 flat angles C4'-P-C4' energy: -138.133 flat angles P-C4'-P energy: -93.345 tors. eta vs tors. theta energy: -178.506 Dist. restrs. and SS energy: 21.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -2063.395212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.395212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.830133 (E_RNA) where: Base-Base interactions energy: -1445.279 where: short stacking energy: -585.434 Base-Backbone interact. energy: 0.729 local terms energy: -632.280511 where: bonds (distance) C4'-P energy: -122.991 bonds (distance) P-C4' energy: -121.480 flat angles C4'-P-C4' energy: -134.768 flat angles P-C4'-P energy: -90.864 tors. eta vs tors. theta energy: -162.178 Dist. restrs. and SS energy: 13.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1960.554821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.554821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.218795 (E_RNA) where: Base-Base interactions energy: -1378.044 where: short stacking energy: -556.242 Base-Backbone interact. energy: 1.104 local terms energy: -598.278706 where: bonds (distance) C4'-P energy: -120.545 bonds (distance) P-C4' energy: -112.397 flat angles C4'-P-C4' energy: -133.193 flat angles P-C4'-P energy: -73.720 tors. eta vs tors. theta energy: -158.424 Dist. restrs. and SS energy: 14.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1888.807128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.807128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.452072 (E_RNA) where: Base-Base interactions energy: -1301.806 where: short stacking energy: -515.194 Base-Backbone interact. energy: -3.688 local terms energy: -594.958453 where: bonds (distance) C4'-P energy: -108.470 bonds (distance) P-C4' energy: -128.261 flat angles C4'-P-C4' energy: -135.458 flat angles P-C4'-P energy: -66.531 tors. eta vs tors. theta energy: -156.238 Dist. restrs. and SS energy: 11.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1790.454220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.454220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.169565 (E_RNA) where: Base-Base interactions energy: -1262.217 where: short stacking energy: -477.077 Base-Backbone interact. energy: -4.582 local terms energy: -541.370334 where: bonds (distance) C4'-P energy: -117.538 bonds (distance) P-C4' energy: -93.488 flat angles C4'-P-C4' energy: -109.147 flat angles P-C4'-P energy: -80.790 tors. eta vs tors. theta energy: -140.408 Dist. restrs. and SS energy: 17.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1643.625276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.625276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.982786 (E_RNA) where: Base-Base interactions energy: -1168.635 where: short stacking energy: -481.312 Base-Backbone interact. energy: -1.871 local terms energy: -500.476776 where: bonds (distance) C4'-P energy: -100.615 bonds (distance) P-C4' energy: -103.167 flat angles C4'-P-C4' energy: -116.895 flat angles P-C4'-P energy: -64.735 tors. eta vs tors. theta energy: -115.064 Dist. restrs. and SS energy: 27.358 (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: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1517.217588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.217588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.007098 (E_RNA) where: Base-Base interactions energy: -1087.035 where: short stacking energy: -414.234 Base-Backbone interact. energy: -3.317 local terms energy: -459.655634 where: bonds (distance) C4'-P energy: -87.322 bonds (distance) P-C4' energy: -94.484 flat angles C4'-P-C4' energy: -107.324 flat angles P-C4'-P energy: -60.600 tors. eta vs tors. theta energy: -109.926 Dist. restrs. and SS energy: 32.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1418.936414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.936414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.447595 (E_RNA) where: Base-Base interactions energy: -1009.793 where: short stacking energy: -408.942 Base-Backbone interact. energy: -1.762 local terms energy: -445.892251 where: bonds (distance) C4'-P energy: -101.036 bonds (distance) P-C4' energy: -97.907 flat angles C4'-P-C4' energy: -90.537 flat angles P-C4'-P energy: -54.788 tors. eta vs tors. theta energy: -101.625 Dist. restrs. and SS energy: 38.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -2265.668013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.668013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.998728 (E_RNA) where: Base-Base interactions energy: -1600.452 where: short stacking energy: -644.469 Base-Backbone interact. energy: -2.649 local terms energy: -676.897739 where: bonds (distance) C4'-P energy: -119.015 bonds (distance) P-C4' energy: -133.251 flat angles C4'-P-C4' energy: -143.454 flat angles P-C4'-P energy: -97.029 tors. eta vs tors. theta energy: -184.149 Dist. restrs. and SS energy: 14.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -2212.816202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.816202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.990615 (E_RNA) where: Base-Base interactions energy: -1560.599 where: short stacking energy: -656.905 Base-Backbone interact. energy: 0.611 local terms energy: -673.002587 where: bonds (distance) C4'-P energy: -110.006 bonds (distance) P-C4' energy: -125.570 flat angles C4'-P-C4' energy: -143.813 flat angles P-C4'-P energy: -104.990 tors. eta vs tors. theta energy: -188.624 Dist. restrs. and SS energy: 20.174 (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: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -2126.843467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.843467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.538133 (E_RNA) where: Base-Base interactions energy: -1541.436 where: short stacking energy: -633.595 Base-Backbone interact. energy: -1.595 local terms energy: -605.507336 where: bonds (distance) C4'-P energy: -105.483 bonds (distance) P-C4' energy: -114.233 flat angles C4'-P-C4' energy: -120.224 flat angles P-C4'-P energy: -90.826 tors. eta vs tors. theta energy: -174.741 Dist. restrs. and SS energy: 21.695 (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: 298 Temperature: 1.050000 Total energy: -2062.148142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.148142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.837531 (E_RNA) where: Base-Base interactions energy: -1463.479 where: short stacking energy: -598.091 Base-Backbone interact. energy: -0.883 local terms energy: -614.475530 where: bonds (distance) C4'-P energy: -120.894 bonds (distance) P-C4' energy: -104.116 flat angles C4'-P-C4' energy: -130.805 flat angles P-C4'-P energy: -90.500 tors. eta vs tors. theta energy: -168.161 Dist. restrs. and SS energy: 16.689 (S_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: 298 Temperature: 1.100000 Total energy: -1968.280289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.280289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.317421 (E_RNA) where: Base-Base interactions energy: -1393.238 where: short stacking energy: -567.069 Base-Backbone interact. energy: 2.725 local terms energy: -590.804517 where: bonds (distance) C4'-P energy: -118.816 bonds (distance) P-C4' energy: -115.160 flat angles C4'-P-C4' energy: -124.817 flat angles P-C4'-P energy: -86.827 tors. eta vs tors. theta energy: -145.184 Dist. restrs. and SS energy: 13.037 (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: 298 Temperature: 1.150000 Total energy: -1866.254343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.254343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.581788 (E_RNA) where: Base-Base interactions energy: -1316.620 where: short stacking energy: -548.826 Base-Backbone interact. energy: 4.664 local terms energy: -571.625957 where: bonds (distance) C4'-P energy: -101.595 bonds (distance) P-C4' energy: -109.664 flat angles C4'-P-C4' energy: -131.165 flat angles P-C4'-P energy: -55.183 tors. eta vs tors. theta energy: -174.019 Dist. restrs. and SS energy: 17.327 (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: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1837.842391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.842391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.190743 (E_RNA) where: Base-Base interactions energy: -1321.202 where: short stacking energy: -534.953 Base-Backbone interact. energy: -2.599 local terms energy: -531.389774 where: bonds (distance) C4'-P energy: -92.849 bonds (distance) P-C4' energy: -100.231 flat angles C4'-P-C4' energy: -126.016 flat angles P-C4'-P energy: -65.347 tors. eta vs tors. theta energy: -146.947 Dist. restrs. and SS energy: 17.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1608.465458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.465458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.427211 (E_RNA) where: Base-Base interactions energy: -1140.138 where: short stacking energy: -460.300 Base-Backbone interact. energy: -4.016 local terms energy: -489.272497 where: bonds (distance) C4'-P energy: -89.474 bonds (distance) P-C4' energy: -101.780 flat angles C4'-P-C4' energy: -122.043 flat angles P-C4'-P energy: -61.870 tors. eta vs tors. theta energy: -114.105 Dist. restrs. and SS energy: 24.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1531.265211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.265211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.650056 (E_RNA) where: Base-Base interactions energy: -1097.913 where: short stacking energy: -425.745 Base-Backbone interact. energy: 9.199 local terms energy: -469.936090 where: bonds (distance) C4'-P energy: -93.134 bonds (distance) P-C4' energy: -92.109 flat angles C4'-P-C4' energy: -105.119 flat angles P-C4'-P energy: -73.733 tors. eta vs tors. theta energy: -105.841 Dist. restrs. and SS energy: 27.385 (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: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1447.307161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.307161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.250572 (E_RNA) where: Base-Base interactions energy: -1003.835 where: short stacking energy: -396.530 Base-Backbone interact. energy: 1.195 local terms energy: -474.610834 where: bonds (distance) C4'-P energy: -75.113 bonds (distance) P-C4' energy: -113.210 flat angles C4'-P-C4' energy: -117.743 flat angles P-C4'-P energy: -68.907 tors. eta vs tors. theta energy: -99.637 Dist. restrs. and SS energy: 29.943 (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: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -2277.633855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.633855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.048060 (E_RNA) where: Base-Base interactions energy: -1617.505 where: short stacking energy: -662.455 Base-Backbone interact. energy: 3.769 local terms energy: -678.311710 where: bonds (distance) C4'-P energy: -118.117 bonds (distance) P-C4' energy: -135.008 flat angles C4'-P-C4' energy: -140.774 flat angles P-C4'-P energy: -95.607 tors. eta vs tors. theta energy: -188.805 Dist. restrs. and SS energy: 14.414 (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: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -2190.114115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.114115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.574161 (E_RNA) where: Base-Base interactions energy: -1531.711 where: short stacking energy: -625.652 Base-Backbone interact. energy: 0.609 local terms energy: -683.471949 where: bonds (distance) C4'-P energy: -123.998 bonds (distance) P-C4' energy: -123.761 flat angles C4'-P-C4' energy: -149.173 flat angles P-C4'-P energy: -98.198 tors. eta vs tors. theta energy: -188.342 Dist. restrs. and SS energy: 24.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -2097.189197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.189197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.567066 (E_RNA) where: Base-Base interactions energy: -1468.594 where: short stacking energy: -608.657 Base-Backbone interact. energy: -1.958 local terms energy: -651.015268 where: bonds (distance) C4'-P energy: -116.123 bonds (distance) P-C4' energy: -124.448 flat angles C4'-P-C4' energy: -142.087 flat angles P-C4'-P energy: -81.017 tors. eta vs tors. theta energy: -187.340 Dist. restrs. and SS energy: 24.378 (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: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -2071.386437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.386437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.616768 (E_RNA) where: Base-Base interactions energy: -1441.872 where: short stacking energy: -564.701 Base-Backbone interact. energy: -4.615 local terms energy: -643.129545 where: bonds (distance) C4'-P energy: -119.092 bonds (distance) P-C4' energy: -116.726 flat angles C4'-P-C4' energy: -134.950 flat angles P-C4'-P energy: -92.947 tors. eta vs tors. theta energy: -179.415 Dist. restrs. and SS energy: 18.230 (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: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1991.635869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.635869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.344151 (E_RNA) where: Base-Base interactions energy: -1383.753 where: short stacking energy: -543.319 Base-Backbone interact. energy: -4.429 local terms energy: -618.162294 where: bonds (distance) C4'-P energy: -112.072 bonds (distance) P-C4' energy: -127.032 flat angles C4'-P-C4' energy: -131.723 flat angles P-C4'-P energy: -89.393 tors. eta vs tors. theta energy: -157.942 Dist. restrs. and SS energy: 14.708 (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: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1850.713209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.713209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.037152 (E_RNA) where: Base-Base interactions energy: -1282.620 where: short stacking energy: -545.781 Base-Backbone interact. energy: -3.770 local terms energy: -577.647742 where: bonds (distance) C4'-P energy: -117.912 bonds (distance) P-C4' energy: -106.849 flat angles C4'-P-C4' energy: -122.414 flat angles P-C4'-P energy: -68.210 tors. eta vs tors. theta energy: -162.261 Dist. restrs. and SS energy: 13.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1746.034812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.034812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.769648 (E_RNA) where: Base-Base interactions energy: -1255.371 where: short stacking energy: -512.289 Base-Backbone interact. energy: -1.901 local terms energy: -510.497942 where: bonds (distance) C4'-P energy: -108.561 bonds (distance) P-C4' energy: -91.630 flat angles C4'-P-C4' energy: -117.477 flat angles P-C4'-P energy: -65.732 tors. eta vs tors. theta energy: -127.099 Dist. restrs. and SS energy: 21.735 (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: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1672.330077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.330077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.449087 (E_RNA) where: Base-Base interactions energy: -1195.797 where: short stacking energy: -484.073 Base-Backbone interact. energy: -4.621 local terms energy: -491.030910 where: bonds (distance) C4'-P energy: -93.922 bonds (distance) P-C4' energy: -83.711 flat angles C4'-P-C4' energy: -119.601 flat angles P-C4'-P energy: -66.619 tors. eta vs tors. theta energy: -127.178 Dist. restrs. and SS energy: 19.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1550.082288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.082288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.436029 (E_RNA) where: Base-Base interactions energy: -1105.624 where: short stacking energy: -440.237 Base-Backbone interact. energy: -1.039 local terms energy: -464.773499 where: bonds (distance) C4'-P energy: -95.324 bonds (distance) P-C4' energy: -101.528 flat angles C4'-P-C4' energy: -102.526 flat angles P-C4'-P energy: -47.255 tors. eta vs tors. theta energy: -118.140 Dist. restrs. and SS energy: 21.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1462.187792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.187792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.766494 (E_RNA) where: Base-Base interactions energy: -1040.976 where: short stacking energy: -407.853 Base-Backbone interact. energy: -2.460 local terms energy: -465.330301 where: bonds (distance) C4'-P energy: -85.704 bonds (distance) P-C4' energy: -103.438 flat angles C4'-P-C4' energy: -88.683 flat angles P-C4'-P energy: -74.331 tors. eta vs tors. theta energy: -113.174 Dist. restrs. and SS energy: 46.579 (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: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -2245.495086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.495086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.211383 (E_RNA) where: Base-Base interactions energy: -1591.671 where: short stacking energy: -665.446 Base-Backbone interact. energy: 0.686 local terms energy: -668.226242 where: bonds (distance) C4'-P energy: -115.794 bonds (distance) P-C4' energy: -116.172 flat angles C4'-P-C4' energy: -140.820 flat angles P-C4'-P energy: -109.396 tors. eta vs tors. theta energy: -186.045 Dist. restrs. and SS energy: 13.716 (S_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: 300 Temperature: 0.950000 Total energy: -2214.125532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.125532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.613709 (E_RNA) where: Base-Base interactions energy: -1575.531 where: short stacking energy: -660.763 Base-Backbone interact. energy: -0.507 local terms energy: -663.575429 where: bonds (distance) C4'-P energy: -121.875 bonds (distance) P-C4' energy: -127.434 flat angles C4'-P-C4' energy: -142.844 flat angles P-C4'-P energy: -76.160 tors. eta vs tors. theta energy: -195.263 Dist. restrs. and SS energy: 25.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -2140.276514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.276514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.422029 (E_RNA) where: Base-Base interactions energy: -1490.498 where: short stacking energy: -597.079 Base-Backbone interact. energy: -1.342 local terms energy: -668.581485 where: bonds (distance) C4'-P energy: -119.963 bonds (distance) P-C4' energy: -130.945 flat angles C4'-P-C4' energy: -141.972 flat angles P-C4'-P energy: -102.159 tors. eta vs tors. theta energy: -173.542 Dist. restrs. and SS energy: 20.146 (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: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -2093.858555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.858555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.559890 (E_RNA) where: Base-Base interactions energy: -1502.656 where: short stacking energy: -576.601 Base-Backbone interact. energy: -1.745 local terms energy: -607.159498 where: bonds (distance) C4'-P energy: -114.157 bonds (distance) P-C4' energy: -116.754 flat angles C4'-P-C4' energy: -128.688 flat angles P-C4'-P energy: -84.724 tors. eta vs tors. theta energy: -162.837 Dist. restrs. and SS energy: 17.701 (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: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1971.027671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.027671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.922532 (E_RNA) where: Base-Base interactions energy: -1399.157 where: short stacking energy: -555.686 Base-Backbone interact. energy: 1.059 local terms energy: -585.824653 where: bonds (distance) C4'-P energy: -109.175 bonds (distance) P-C4' energy: -103.187 flat angles C4'-P-C4' energy: -121.247 flat angles P-C4'-P energy: -90.908 tors. eta vs tors. theta energy: -161.308 Dist. restrs. and SS energy: 12.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1850.221172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.221172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.005507 (E_RNA) where: Base-Base interactions energy: -1269.433 where: short stacking energy: -525.527 Base-Backbone interact. energy: -0.739 local terms energy: -599.833150 where: bonds (distance) C4'-P energy: -119.164 bonds (distance) P-C4' energy: -119.977 flat angles C4'-P-C4' energy: -128.527 flat angles P-C4'-P energy: -73.701 tors. eta vs tors. theta energy: -158.464 Dist. restrs. and SS energy: 19.784 (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: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1745.242627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.242627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.027907 (E_RNA) where: Base-Base interactions energy: -1232.572 where: short stacking energy: -507.515 Base-Backbone interact. energy: -3.053 local terms energy: -527.402895 where: bonds (distance) C4'-P energy: -78.783 bonds (distance) P-C4' energy: -108.525 flat angles C4'-P-C4' energy: -117.498 flat angles P-C4'-P energy: -82.588 tors. eta vs tors. theta energy: -140.010 Dist. restrs. and SS energy: 17.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1689.020930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.020930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.552172 (E_RNA) where: Base-Base interactions energy: -1185.073 where: short stacking energy: -489.122 Base-Backbone interact. energy: -4.959 local terms energy: -519.520228 where: bonds (distance) C4'-P energy: -108.822 bonds (distance) P-C4' energy: -97.634 flat angles C4'-P-C4' energy: -125.698 flat angles P-C4'-P energy: -62.791 tors. eta vs tors. theta energy: -124.574 Dist. restrs. and SS energy: 20.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1515.049371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.049371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.719710 (E_RNA) where: Base-Base interactions energy: -1089.326 where: short stacking energy: -427.978 Base-Backbone interact. energy: -0.604 local terms energy: -456.789301 where: bonds (distance) C4'-P energy: -87.354 bonds (distance) P-C4' energy: -111.671 flat angles C4'-P-C4' energy: -110.513 flat angles P-C4'-P energy: -46.470 tors. eta vs tors. theta energy: -100.783 Dist. restrs. and SS energy: 31.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1491.565553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.565553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.419659 (E_RNA) where: Base-Base interactions energy: -1061.123 where: short stacking energy: -425.075 Base-Backbone interact. energy: 6.334 local terms energy: -464.630766 where: bonds (distance) C4'-P energy: -89.216 bonds (distance) P-C4' energy: -80.946 flat angles C4'-P-C4' energy: -123.374 flat angles P-C4'-P energy: -58.453 tors. eta vs tors. theta energy: -112.641 Dist. restrs. and SS energy: 27.854 (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: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -2235.852868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.852868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.568994 (E_RNA) where: Base-Base interactions energy: -1583.286 where: short stacking energy: -653.899 Base-Backbone interact. energy: -3.619 local terms energy: -664.663455 where: bonds (distance) C4'-P energy: -124.536 bonds (distance) P-C4' energy: -125.746 flat angles C4'-P-C4' energy: -149.864 flat angles P-C4'-P energy: -88.950 tors. eta vs tors. theta energy: -175.568 Dist. restrs. and SS energy: 15.716 (S_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: 301 Temperature: 0.950000 Total energy: -2199.504537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.504537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.784335 (E_RNA) where: Base-Base interactions energy: -1551.859 where: short stacking energy: -642.559 Base-Backbone interact. energy: -1.986 local terms energy: -669.939294 where: bonds (distance) C4'-P energy: -115.473 bonds (distance) P-C4' energy: -134.295 flat angles C4'-P-C4' energy: -138.976 flat angles P-C4'-P energy: -90.015 tors. eta vs tors. theta energy: -191.180 Dist. restrs. and SS energy: 24.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -2138.138864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.138864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.238729 (E_RNA) where: Base-Base interactions energy: -1495.218 where: short stacking energy: -590.839 Base-Backbone interact. energy: 2.196 local terms energy: -666.216393 where: bonds (distance) C4'-P energy: -102.016 bonds (distance) P-C4' energy: -130.154 flat angles C4'-P-C4' energy: -145.263 flat angles P-C4'-P energy: -107.464 tors. eta vs tors. theta energy: -181.319 Dist. restrs. and SS energy: 21.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -2055.365002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.365002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.647947 (E_RNA) where: Base-Base interactions energy: -1447.088 where: short stacking energy: -611.170 Base-Backbone interact. energy: -3.068 local terms energy: -619.492097 where: bonds (distance) C4'-P energy: -101.647 bonds (distance) P-C4' energy: -118.604 flat angles C4'-P-C4' energy: -134.659 flat angles P-C4'-P energy: -91.041 tors. eta vs tors. theta energy: -173.541 Dist. restrs. and SS energy: 14.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -2037.599993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.599993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.157960 (E_RNA) where: Base-Base interactions energy: -1458.169 where: short stacking energy: -607.374 Base-Backbone interact. energy: 2.009 local terms energy: -596.997906 where: bonds (distance) C4'-P energy: -96.994 bonds (distance) P-C4' energy: -101.252 flat angles C4'-P-C4' energy: -133.113 flat angles P-C4'-P energy: -85.677 tors. eta vs tors. theta energy: -179.962 Dist. restrs. and SS energy: 15.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1838.037134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.037134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.464964 (E_RNA) where: Base-Base interactions energy: -1309.968 where: short stacking energy: -561.489 Base-Backbone interact. energy: -2.906 local terms energy: -531.590564 where: bonds (distance) C4'-P energy: -86.455 bonds (distance) P-C4' energy: -115.260 flat angles C4'-P-C4' energy: -114.163 flat angles P-C4'-P energy: -66.135 tors. eta vs tors. theta energy: -149.578 Dist. restrs. and SS energy: 6.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1802.335613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.335613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.283509 (E_RNA) where: Base-Base interactions energy: -1286.129 where: short stacking energy: -528.646 Base-Backbone interact. energy: -2.524 local terms energy: -536.630876 where: bonds (distance) C4'-P energy: -112.349 bonds (distance) P-C4' energy: -102.653 flat angles C4'-P-C4' energy: -128.583 flat angles P-C4'-P energy: -59.029 tors. eta vs tors. theta energy: -134.017 Dist. restrs. and SS energy: 22.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1612.734926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.734926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.982381 (E_RNA) where: Base-Base interactions energy: -1159.245 where: short stacking energy: -457.230 Base-Backbone interact. energy: -3.973 local terms energy: -477.763910 where: bonds (distance) C4'-P energy: -104.475 bonds (distance) P-C4' energy: -93.031 flat angles C4'-P-C4' energy: -111.341 flat angles P-C4'-P energy: -55.244 tors. eta vs tors. theta energy: -113.673 Dist. restrs. and SS energy: 28.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1583.007270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.007270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.433356 (E_RNA) where: Base-Base interactions energy: -1105.733 where: short stacking energy: -432.155 Base-Backbone interact. energy: -2.768 local terms energy: -499.932380 where: bonds (distance) C4'-P energy: -99.113 bonds (distance) P-C4' energy: -96.658 flat angles C4'-P-C4' energy: -115.127 flat angles P-C4'-P energy: -74.377 tors. eta vs tors. theta energy: -114.657 Dist. restrs. and SS energy: 25.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1450.874780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.874780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.551621 (E_RNA) where: Base-Base interactions energy: -1016.361 where: short stacking energy: -398.097 Base-Backbone interact. energy: -1.030 local terms energy: -467.160537 where: bonds (distance) C4'-P energy: -81.844 bonds (distance) P-C4' energy: -122.000 flat angles C4'-P-C4' energy: -103.989 flat angles P-C4'-P energy: -58.344 tors. eta vs tors. theta energy: -100.983 Dist. restrs. and SS energy: 33.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -2269.932561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.932561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.608287 (E_RNA) where: Base-Base interactions energy: -1588.361 where: short stacking energy: -662.275 Base-Backbone interact. energy: -4.001 local terms energy: -704.246224 where: bonds (distance) C4'-P energy: -136.525 bonds (distance) P-C4' energy: -130.558 flat angles C4'-P-C4' energy: -148.505 flat angles P-C4'-P energy: -82.217 tors. eta vs tors. theta energy: -206.441 Dist. restrs. and SS energy: 26.676 (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: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -2233.390595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.390595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.718303 (E_RNA) where: Base-Base interactions energy: -1595.873 where: short stacking energy: -636.105 Base-Backbone interact. energy: 3.671 local terms energy: -651.516667 where: bonds (distance) C4'-P energy: -113.279 bonds (distance) P-C4' energy: -120.208 flat angles C4'-P-C4' energy: -139.322 flat angles P-C4'-P energy: -94.521 tors. eta vs tors. theta energy: -184.187 Dist. restrs. and SS energy: 10.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -2143.313071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.313071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.111254 (E_RNA) where: Base-Base interactions energy: -1495.097 where: short stacking energy: -617.900 Base-Backbone interact. energy: -4.283 local terms energy: -664.731452 where: bonds (distance) C4'-P energy: -130.025 bonds (distance) P-C4' energy: -124.680 flat angles C4'-P-C4' energy: -133.386 flat angles P-C4'-P energy: -94.008 tors. eta vs tors. theta energy: -182.633 Dist. restrs. and SS energy: 20.798 (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: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -2035.364071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.364071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.967596 (E_RNA) where: Base-Base interactions energy: -1423.730 where: short stacking energy: -588.472 Base-Backbone interact. energy: 1.499 local terms energy: -628.736800 where: bonds (distance) C4'-P energy: -103.388 bonds (distance) P-C4' energy: -129.176 flat angles C4'-P-C4' energy: -129.848 flat angles P-C4'-P energy: -96.755 tors. eta vs tors. theta energy: -169.571 Dist. restrs. and SS energy: 15.604 (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: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1995.078750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.078750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.175504 (E_RNA) where: Base-Base interactions energy: -1406.982 where: short stacking energy: -546.685 Base-Backbone interact. energy: 0.545 local terms energy: -607.738419 where: bonds (distance) C4'-P energy: -105.252 bonds (distance) P-C4' energy: -125.185 flat angles C4'-P-C4' energy: -120.014 flat angles P-C4'-P energy: -88.155 tors. eta vs tors. theta energy: -169.132 Dist. restrs. and SS energy: 19.097 (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: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1898.379563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.379563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.564307 (E_RNA) where: Base-Base interactions energy: -1308.628 where: short stacking energy: -518.531 Base-Backbone interact. energy: 3.591 local terms energy: -603.527191 where: bonds (distance) C4'-P energy: -108.692 bonds (distance) P-C4' energy: -121.284 flat angles C4'-P-C4' energy: -128.171 flat angles P-C4'-P energy: -83.945 tors. eta vs tors. theta energy: -161.434 Dist. restrs. and SS energy: 10.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1814.099770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.099770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.380494 (E_RNA) where: Base-Base interactions energy: -1255.760 where: short stacking energy: -511.273 Base-Backbone interact. energy: -1.817 local terms energy: -576.803918 where: bonds (distance) C4'-P energy: -98.676 bonds (distance) P-C4' energy: -117.607 flat angles C4'-P-C4' energy: -122.739 flat angles P-C4'-P energy: -89.548 tors. eta vs tors. theta energy: -148.235 Dist. restrs. and SS energy: 20.281 (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: 302 Temperature: 1.250000 Total energy: -1636.873772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.873772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.926577 (E_RNA) where: Base-Base interactions energy: -1143.733 where: short stacking energy: -456.348 Base-Backbone interact. energy: 7.484 local terms energy: -516.678331 where: bonds (distance) C4'-P energy: -116.133 bonds (distance) P-C4' energy: -92.203 flat angles C4'-P-C4' energy: -112.337 flat angles P-C4'-P energy: -70.254 tors. eta vs tors. theta energy: -125.751 Dist. restrs. and SS energy: 16.053 (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: 302 Temperature: 1.300000 Total energy: -1565.191502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.191502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.099533 (E_RNA) where: Base-Base interactions energy: -1071.129 where: short stacking energy: -445.898 Base-Backbone interact. energy: 3.741 local terms energy: -525.711684 where: bonds (distance) C4'-P energy: -105.582 bonds (distance) P-C4' energy: -125.079 flat angles C4'-P-C4' energy: -116.669 flat angles P-C4'-P energy: -68.125 tors. eta vs tors. theta energy: -110.256 Dist. restrs. and SS energy: 27.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1479.476233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.476233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.433459 (E_RNA) where: Base-Base interactions energy: -1040.959 where: short stacking energy: -427.071 Base-Backbone interact. energy: -1.661 local terms energy: -473.813449 where: bonds (distance) C4'-P energy: -106.063 bonds (distance) P-C4' energy: -89.500 flat angles C4'-P-C4' energy: -97.330 flat angles P-C4'-P energy: -65.619 tors. eta vs tors. theta energy: -115.302 Dist. restrs. and SS energy: 36.957 (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: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -2260.344879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.344879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.682134 (E_RNA) where: Base-Base interactions energy: -1561.681 where: short stacking energy: -635.847 Base-Backbone interact. energy: -3.494 local terms energy: -721.508054 where: bonds (distance) C4'-P energy: -126.870 bonds (distance) P-C4' energy: -148.210 flat angles C4'-P-C4' energy: -148.566 flat angles P-C4'-P energy: -104.852 tors. eta vs tors. theta energy: -193.010 Dist. restrs. and SS energy: 26.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -2210.655307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.655307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.724816 (E_RNA) where: Base-Base interactions energy: -1566.534 where: short stacking energy: -631.241 Base-Backbone interact. energy: 1.356 local terms energy: -656.547230 where: bonds (distance) C4'-P energy: -128.036 bonds (distance) P-C4' energy: -118.813 flat angles C4'-P-C4' energy: -133.657 flat angles P-C4'-P energy: -99.642 tors. eta vs tors. theta energy: -176.399 Dist. restrs. and SS energy: 11.070 (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: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -2116.438576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.438576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.920644 (E_RNA) where: Base-Base interactions energy: -1510.268 where: short stacking energy: -581.052 Base-Backbone interact. energy: -0.026 local terms energy: -623.626029 where: bonds (distance) C4'-P energy: -121.959 bonds (distance) P-C4' energy: -116.223 flat angles C4'-P-C4' energy: -140.535 flat angles P-C4'-P energy: -80.507 tors. eta vs tors. theta energy: -164.402 Dist. restrs. and SS energy: 17.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -2081.389270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.389270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.794282 (E_RNA) where: Base-Base interactions energy: -1484.613 where: short stacking energy: -602.773 Base-Backbone interact. energy: -2.708 local terms energy: -610.473895 where: bonds (distance) C4'-P energy: -106.780 bonds (distance) P-C4' energy: -109.506 flat angles C4'-P-C4' energy: -125.615 flat angles P-C4'-P energy: -88.423 tors. eta vs tors. theta energy: -180.150 Dist. restrs. and SS energy: 16.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1993.148158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.148158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.171399 (E_RNA) where: Base-Base interactions energy: -1411.343 where: short stacking energy: -560.909 Base-Backbone interact. energy: -1.909 local terms energy: -593.919697 where: bonds (distance) C4'-P energy: -109.483 bonds (distance) P-C4' energy: -118.627 flat angles C4'-P-C4' energy: -123.836 flat angles P-C4'-P energy: -79.132 tors. eta vs tors. theta energy: -162.842 Dist. restrs. and SS energy: 14.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1822.126348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.126348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.857153 (E_RNA) where: Base-Base interactions energy: -1290.048 where: short stacking energy: -515.337 Base-Backbone interact. energy: -1.070 local terms energy: -541.739673 where: bonds (distance) C4'-P energy: -109.809 bonds (distance) P-C4' energy: -105.369 flat angles C4'-P-C4' energy: -122.991 flat angles P-C4'-P energy: -60.474 tors. eta vs tors. theta energy: -143.096 Dist. restrs. and SS energy: 10.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1802.240815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.240815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.675022 (E_RNA) where: Base-Base interactions energy: -1277.683 where: short stacking energy: -491.638 Base-Backbone interact. energy: 3.197 local terms energy: -551.189059 where: bonds (distance) C4'-P energy: -94.503 bonds (distance) P-C4' energy: -103.569 flat angles C4'-P-C4' energy: -119.909 flat angles P-C4'-P energy: -84.120 tors. eta vs tors. theta energy: -149.088 Dist. restrs. and SS energy: 23.434 (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: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1671.601132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.601132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.809583 (E_RNA) where: Base-Base interactions energy: -1203.342 where: short stacking energy: -474.318 Base-Backbone interact. energy: 1.341 local terms energy: -489.808918 where: bonds (distance) C4'-P energy: -102.542 bonds (distance) P-C4' energy: -85.058 flat angles C4'-P-C4' energy: -115.213 flat angles P-C4'-P energy: -62.480 tors. eta vs tors. theta energy: -124.515 Dist. restrs. and SS energy: 20.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1572.562074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.562074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.025615 (E_RNA) where: Base-Base interactions energy: -1122.230 where: short stacking energy: -446.801 Base-Backbone interact. energy: 0.052 local terms energy: -463.847875 where: bonds (distance) C4'-P energy: -82.607 bonds (distance) P-C4' energy: -94.535 flat angles C4'-P-C4' energy: -124.585 flat angles P-C4'-P energy: -47.764 tors. eta vs tors. theta energy: -114.358 Dist. restrs. and SS energy: 13.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1432.906112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.906112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.422200 (E_RNA) where: Base-Base interactions energy: -984.992 where: short stacking energy: -380.374 Base-Backbone interact. energy: 3.439 local terms energy: -482.868862 where: bonds (distance) C4'-P energy: -89.259 bonds (distance) P-C4' energy: -108.743 flat angles C4'-P-C4' energy: -113.101 flat angles P-C4'-P energy: -78.564 tors. eta vs tors. theta energy: -93.202 Dist. restrs. and SS energy: 31.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -2279.405085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.405085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.428423 (E_RNA) where: Base-Base interactions energy: -1598.811 where: short stacking energy: -663.949 Base-Backbone interact. energy: 0.098 local terms energy: -706.715431 where: bonds (distance) C4'-P energy: -122.104 bonds (distance) P-C4' energy: -132.981 flat angles C4'-P-C4' energy: -149.481 flat angles P-C4'-P energy: -106.302 tors. eta vs tors. theta energy: -195.846 Dist. restrs. and SS energy: 26.023 (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: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -2209.297308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.297308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.788241 (E_RNA) where: Base-Base interactions energy: -1560.153 where: short stacking energy: -629.542 Base-Backbone interact. energy: -3.587 local terms energy: -657.048297 where: bonds (distance) C4'-P energy: -120.549 bonds (distance) P-C4' energy: -117.746 flat angles C4'-P-C4' energy: -141.693 flat angles P-C4'-P energy: -102.912 tors. eta vs tors. theta energy: -174.148 Dist. restrs. and SS energy: 11.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -2109.413166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.413166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.829224 (E_RNA) where: Base-Base interactions energy: -1497.514 where: short stacking energy: -587.101 Base-Backbone interact. energy: -4.336 local terms energy: -622.978795 where: bonds (distance) C4'-P energy: -120.568 bonds (distance) P-C4' energy: -127.918 flat angles C4'-P-C4' energy: -133.000 flat angles P-C4'-P energy: -74.367 tors. eta vs tors. theta energy: -167.126 Dist. restrs. and SS energy: 15.416 (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: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -2061.588505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.588505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.716136 (E_RNA) where: Base-Base interactions energy: -1465.799 where: short stacking energy: -580.498 Base-Backbone interact. energy: -2.623 local terms energy: -617.294310 where: bonds (distance) C4'-P energy: -94.330 bonds (distance) P-C4' energy: -120.157 flat angles C4'-P-C4' energy: -141.555 flat angles P-C4'-P energy: -92.078 tors. eta vs tors. theta energy: -169.174 Dist. restrs. and SS energy: 24.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1969.302915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.302915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.089790 (E_RNA) where: Base-Base interactions energy: -1372.797 where: short stacking energy: -556.971 Base-Backbone interact. energy: 1.208 local terms energy: -611.500869 where: bonds (distance) C4'-P energy: -114.139 bonds (distance) P-C4' energy: -122.567 flat angles C4'-P-C4' energy: -128.087 flat angles P-C4'-P energy: -88.798 tors. eta vs tors. theta energy: -157.910 Dist. restrs. and SS energy: 13.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1795.505786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.505786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.595276 (E_RNA) where: Base-Base interactions energy: -1275.641 where: short stacking energy: -526.031 Base-Backbone interact. energy: -1.182 local terms energy: -545.772567 where: bonds (distance) C4'-P energy: -104.201 bonds (distance) P-C4' energy: -108.749 flat angles C4'-P-C4' energy: -128.013 flat angles P-C4'-P energy: -70.704 tors. eta vs tors. theta energy: -134.105 Dist. restrs. and SS energy: 27.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1800.438303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.438303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.954912 (E_RNA) where: Base-Base interactions energy: -1266.210 where: short stacking energy: -522.536 Base-Backbone interact. energy: -3.307 local terms energy: -546.437632 where: bonds (distance) C4'-P energy: -73.727 bonds (distance) P-C4' energy: -126.153 flat angles C4'-P-C4' energy: -129.927 flat angles P-C4'-P energy: -66.847 tors. eta vs tors. theta energy: -149.785 Dist. restrs. and SS energy: 15.517 (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: 304 Temperature: 1.250000 Total energy: -1666.280255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.280255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.722235 (E_RNA) where: Base-Base interactions energy: -1176.695 where: short stacking energy: -455.710 Base-Backbone interact. energy: 1.718 local terms energy: -509.745566 where: bonds (distance) C4'-P energy: -103.736 bonds (distance) P-C4' energy: -109.297 flat angles C4'-P-C4' energy: -100.679 flat angles P-C4'-P energy: -72.164 tors. eta vs tors. theta energy: -123.870 Dist. restrs. and SS energy: 18.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1540.851636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.851636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.247293 (E_RNA) where: Base-Base interactions energy: -1107.148 where: short stacking energy: -456.084 Base-Backbone interact. energy: -0.695 local terms energy: -459.403664 where: bonds (distance) C4'-P energy: -84.094 bonds (distance) P-C4' energy: -106.859 flat angles C4'-P-C4' energy: -96.748 flat angles P-C4'-P energy: -52.576 tors. eta vs tors. theta energy: -119.127 Dist. restrs. and SS energy: 26.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1481.972870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.972870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.501891 (E_RNA) where: Base-Base interactions energy: -1050.952 where: short stacking energy: -416.126 Base-Backbone interact. energy: 3.884 local terms energy: -457.433358 where: bonds (distance) C4'-P energy: -99.861 bonds (distance) P-C4' energy: -101.072 flat angles C4'-P-C4' energy: -95.789 flat angles P-C4'-P energy: -65.842 tors. eta vs tors. theta energy: -94.870 Dist. restrs. and SS energy: 22.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -2280.069537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.069537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.374755 (E_RNA) where: Base-Base interactions energy: -1584.084 where: short stacking energy: -629.115 Base-Backbone interact. energy: -6.100 local terms energy: -715.190937 where: bonds (distance) C4'-P energy: -134.313 bonds (distance) P-C4' energy: -141.183 flat angles C4'-P-C4' energy: -147.017 flat angles P-C4'-P energy: -97.129 tors. eta vs tors. theta energy: -195.549 Dist. restrs. and SS energy: 25.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -2220.817366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.817366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.158288 (E_RNA) where: Base-Base interactions energy: -1564.987 where: short stacking energy: -634.448 Base-Backbone interact. energy: -1.069 local terms energy: -666.102270 where: bonds (distance) C4'-P energy: -116.151 bonds (distance) P-C4' energy: -128.398 flat angles C4'-P-C4' energy: -151.569 flat angles P-C4'-P energy: -88.339 tors. eta vs tors. theta energy: -181.646 Dist. restrs. and SS energy: 11.341 (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: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -2144.655828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.655828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.280862 (E_RNA) where: Base-Base interactions energy: -1505.549 where: short stacking energy: -626.464 Base-Backbone interact. energy: 2.285 local terms energy: -658.017220 where: bonds (distance) C4'-P energy: -121.843 bonds (distance) P-C4' energy: -118.511 flat angles C4'-P-C4' energy: -144.669 flat angles P-C4'-P energy: -87.688 tors. eta vs tors. theta energy: -185.306 Dist. restrs. and SS energy: 16.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -2118.606747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.606747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.142769 (E_RNA) where: Base-Base interactions energy: -1498.119 where: short stacking energy: -591.575 Base-Backbone interact. energy: 1.924 local terms energy: -640.948403 where: bonds (distance) C4'-P energy: -128.088 bonds (distance) P-C4' energy: -112.446 flat angles C4'-P-C4' energy: -129.538 flat angles P-C4'-P energy: -84.283 tors. eta vs tors. theta energy: -186.593 Dist. restrs. and SS energy: 18.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1946.815167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.815167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.911050 (E_RNA) where: Base-Base interactions energy: -1373.335 where: short stacking energy: -549.406 Base-Backbone interact. energy: -1.057 local terms energy: -586.518691 where: bonds (distance) C4'-P energy: -93.593 bonds (distance) P-C4' energy: -126.454 flat angles C4'-P-C4' energy: -124.439 flat angles P-C4'-P energy: -84.018 tors. eta vs tors. theta energy: -158.015 Dist. restrs. and SS energy: 14.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1836.287267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.287267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.486799 (E_RNA) where: Base-Base interactions energy: -1305.839 where: short stacking energy: -534.875 Base-Backbone interact. energy: 3.095 local terms energy: -550.743027 where: bonds (distance) C4'-P energy: -88.761 bonds (distance) P-C4' energy: -114.059 flat angles C4'-P-C4' energy: -126.635 flat angles P-C4'-P energy: -70.777 tors. eta vs tors. theta energy: -150.510 Dist. restrs. and SS energy: 17.200 (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: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1800.739826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.739826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.162462 (E_RNA) where: Base-Base interactions energy: -1282.110 where: short stacking energy: -511.675 Base-Backbone interact. energy: 3.157 local terms energy: -537.209558 where: bonds (distance) C4'-P energy: -107.396 bonds (distance) P-C4' energy: -92.836 flat angles C4'-P-C4' energy: -116.640 flat angles P-C4'-P energy: -88.611 tors. eta vs tors. theta energy: -131.727 Dist. restrs. and SS energy: 15.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1654.040425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.040425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.134917 (E_RNA) where: Base-Base interactions energy: -1131.352 where: short stacking energy: -460.216 Base-Backbone interact. energy: -4.697 local terms energy: -544.085581 where: bonds (distance) C4'-P energy: -103.009 bonds (distance) P-C4' energy: -108.268 flat angles C4'-P-C4' energy: -124.147 flat angles P-C4'-P energy: -75.070 tors. eta vs tors. theta energy: -133.591 Dist. restrs. and SS energy: 26.094 (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: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1590.755093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.755093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.188459 (E_RNA) where: Base-Base interactions energy: -1088.474 where: short stacking energy: -444.751 Base-Backbone interact. energy: -1.142 local terms energy: -525.571668 where: bonds (distance) C4'-P energy: -112.267 bonds (distance) P-C4' energy: -102.473 flat angles C4'-P-C4' energy: -113.066 flat angles P-C4'-P energy: -76.628 tors. eta vs tors. theta energy: -121.138 Dist. restrs. and SS energy: 24.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1449.861613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.861613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.555238 (E_RNA) where: Base-Base interactions energy: -1021.193 where: short stacking energy: -376.672 Base-Backbone interact. energy: 0.773 local terms energy: -455.134672 where: bonds (distance) C4'-P energy: -80.124 bonds (distance) P-C4' energy: -94.768 flat angles C4'-P-C4' energy: -109.299 flat angles P-C4'-P energy: -67.489 tors. eta vs tors. theta energy: -103.455 Dist. restrs. and SS energy: 25.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -2264.058589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.058589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.093063 (E_RNA) where: Base-Base interactions energy: -1604.842 where: short stacking energy: -646.148 Base-Backbone interact. energy: -3.163 local terms energy: -684.088267 where: bonds (distance) C4'-P energy: -114.442 bonds (distance) P-C4' energy: -130.745 flat angles C4'-P-C4' energy: -140.927 flat angles P-C4'-P energy: -93.224 tors. eta vs tors. theta energy: -204.750 Dist. restrs. and SS energy: 28.034 (S_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: 306 Temperature: 0.950000 Total energy: -2196.899898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.899898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.025114 (E_RNA) where: Base-Base interactions energy: -1565.402 where: short stacking energy: -651.886 Base-Backbone interact. energy: 6.790 local terms energy: -651.413763 where: bonds (distance) C4'-P energy: -124.461 bonds (distance) P-C4' energy: -115.823 flat angles C4'-P-C4' energy: -138.486 flat angles P-C4'-P energy: -89.679 tors. eta vs tors. theta energy: -182.965 Dist. restrs. and SS energy: 13.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -2108.418342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.418342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.395852 (E_RNA) where: Base-Base interactions energy: -1472.019 where: short stacking energy: -605.751 Base-Backbone interact. energy: -3.689 local terms energy: -649.687788 where: bonds (distance) C4'-P energy: -123.177 bonds (distance) P-C4' energy: -132.261 flat angles C4'-P-C4' energy: -134.711 flat angles P-C4'-P energy: -89.367 tors. eta vs tors. theta energy: -170.172 Dist. restrs. and SS energy: 16.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -2091.170518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.170518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.184909 (E_RNA) where: Base-Base interactions energy: -1470.131 where: short stacking energy: -576.064 Base-Backbone interact. energy: -2.998 local terms energy: -638.055156 where: bonds (distance) C4'-P energy: -120.899 bonds (distance) P-C4' energy: -113.691 flat angles C4'-P-C4' energy: -127.299 flat angles P-C4'-P energy: -92.391 tors. eta vs tors. theta energy: -183.775 Dist. restrs. and SS energy: 20.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1977.835250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.835250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.870952 (E_RNA) where: Base-Base interactions energy: -1393.052 where: short stacking energy: -552.545 Base-Backbone interact. energy: 1.681 local terms energy: -601.499880 where: bonds (distance) C4'-P energy: -111.498 bonds (distance) P-C4' energy: -120.378 flat angles C4'-P-C4' energy: -123.908 flat angles P-C4'-P energy: -80.652 tors. eta vs tors. theta energy: -165.064 Dist. restrs. and SS energy: 15.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1851.098541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.098541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.870607 (E_RNA) where: Base-Base interactions energy: -1312.636 where: short stacking energy: -542.490 Base-Backbone interact. energy: -4.279 local terms energy: -549.955124 where: bonds (distance) C4'-P energy: -110.654 bonds (distance) P-C4' energy: -113.429 flat angles C4'-P-C4' energy: -113.244 flat angles P-C4'-P energy: -65.325 tors. eta vs tors. theta energy: -147.303 Dist. restrs. and SS energy: 15.772 (S_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: 306 Temperature: 1.200000 Total energy: -1758.760752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.760752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.667038 (E_RNA) where: Base-Base interactions energy: -1246.826 where: short stacking energy: -497.455 Base-Backbone interact. energy: 1.311 local terms energy: -525.151662 where: bonds (distance) C4'-P energy: -90.204 bonds (distance) P-C4' energy: -114.165 flat angles C4'-P-C4' energy: -126.299 flat angles P-C4'-P energy: -64.590 tors. eta vs tors. theta energy: -129.893 Dist. restrs. and SS energy: 11.906 (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: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1644.341615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.341615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.233715 (E_RNA) where: Base-Base interactions energy: -1156.056 where: short stacking energy: -460.116 Base-Backbone interact. energy: -3.046 local terms energy: -507.131336 where: bonds (distance) C4'-P energy: -89.838 bonds (distance) P-C4' energy: -101.221 flat angles C4'-P-C4' energy: -113.068 flat angles P-C4'-P energy: -72.530 tors. eta vs tors. theta energy: -130.474 Dist. restrs. and SS energy: 21.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1521.565115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.565115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.406025 (E_RNA) where: Base-Base interactions energy: -1062.521 where: short stacking energy: -440.669 Base-Backbone interact. energy: 3.208 local terms energy: -492.092914 where: bonds (distance) C4'-P energy: -105.845 bonds (distance) P-C4' energy: -100.138 flat angles C4'-P-C4' energy: -107.984 flat angles P-C4'-P energy: -71.901 tors. eta vs tors. theta energy: -106.225 Dist. restrs. and SS energy: 29.841 (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: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1404.456838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.456838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.336371 (E_RNA) where: Base-Base interactions energy: -972.039 where: short stacking energy: -360.220 Base-Backbone interact. energy: 0.174 local terms energy: -447.470874 where: bonds (distance) C4'-P energy: -96.029 bonds (distance) P-C4' energy: -99.114 flat angles C4'-P-C4' energy: -101.347 flat angles P-C4'-P energy: -59.462 tors. eta vs tors. theta energy: -91.518 Dist. restrs. and SS energy: 14.880 (S_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: 307 Temperature: 0.900000 Total energy: -2275.951609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.951609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.092330 (E_RNA) where: Base-Base interactions energy: -1595.746 where: short stacking energy: -618.958 Base-Backbone interact. energy: 0.287 local terms energy: -708.633181 where: bonds (distance) C4'-P energy: -145.004 bonds (distance) P-C4' energy: -129.322 flat angles C4'-P-C4' energy: -140.129 flat angles P-C4'-P energy: -101.395 tors. eta vs tors. theta energy: -192.783 Dist. restrs. and SS energy: 28.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -2235.657085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.657085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.661684 (E_RNA) where: Base-Base interactions energy: -1582.112 where: short stacking energy: -638.753 Base-Backbone interact. energy: -2.702 local terms energy: -661.847421 where: bonds (distance) C4'-P energy: -110.057 bonds (distance) P-C4' energy: -119.091 flat angles C4'-P-C4' energy: -147.383 flat angles P-C4'-P energy: -105.347 tors. eta vs tors. theta energy: -179.969 Dist. restrs. and SS energy: 11.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -2121.959370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.959370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.381139 (E_RNA) where: Base-Base interactions energy: -1513.624 where: short stacking energy: -592.371 Base-Backbone interact. energy: 0.388 local terms energy: -625.144904 where: bonds (distance) C4'-P energy: -110.002 bonds (distance) P-C4' energy: -126.140 flat angles C4'-P-C4' energy: -124.285 flat angles P-C4'-P energy: -93.599 tors. eta vs tors. theta energy: -171.119 Dist. restrs. and SS energy: 16.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -2111.497649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.497649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.127530 (E_RNA) where: Base-Base interactions energy: -1515.699 where: short stacking energy: -598.763 Base-Backbone interact. energy: 3.927 local terms energy: -622.355909 where: bonds (distance) C4'-P energy: -112.873 bonds (distance) P-C4' energy: -120.809 flat angles C4'-P-C4' energy: -123.231 flat angles P-C4'-P energy: -82.618 tors. eta vs tors. theta energy: -182.824 Dist. restrs. and SS energy: 22.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1939.886582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.886582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.433491 (E_RNA) where: Base-Base interactions energy: -1385.754 where: short stacking energy: -554.266 Base-Backbone interact. energy: -0.389 local terms energy: -571.290330 where: bonds (distance) C4'-P energy: -107.052 bonds (distance) P-C4' energy: -112.101 flat angles C4'-P-C4' energy: -122.563 flat angles P-C4'-P energy: -74.426 tors. eta vs tors. theta energy: -155.148 Dist. restrs. and SS energy: 17.547 (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: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1853.937981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.937981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.623240 (E_RNA) where: Base-Base interactions energy: -1307.816 where: short stacking energy: -546.386 Base-Backbone interact. energy: -2.640 local terms energy: -553.167136 where: bonds (distance) C4'-P energy: -92.890 bonds (distance) P-C4' energy: -109.062 flat angles C4'-P-C4' energy: -121.213 flat angles P-C4'-P energy: -78.819 tors. eta vs tors. theta energy: -151.184 Dist. restrs. and SS energy: 9.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1760.147178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.147178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.926642 (E_RNA) where: Base-Base interactions energy: -1240.053 where: short stacking energy: -519.161 Base-Backbone interact. energy: 3.360 local terms energy: -536.233807 where: bonds (distance) C4'-P energy: -100.241 bonds (distance) P-C4' energy: -92.408 flat angles C4'-P-C4' energy: -112.559 flat angles P-C4'-P energy: -85.046 tors. eta vs tors. theta energy: -145.980 Dist. restrs. and SS energy: 12.779 (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: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1552.631930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.631930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.801947 (E_RNA) where: Base-Base interactions energy: -1095.873 where: short stacking energy: -427.028 Base-Backbone interact. energy: -2.041 local terms energy: -473.888803 where: bonds (distance) C4'-P energy: -97.111 bonds (distance) P-C4' energy: -104.900 flat angles C4'-P-C4' energy: -111.880 flat angles P-C4'-P energy: -56.248 tors. eta vs tors. theta energy: -103.750 Dist. restrs. and SS energy: 19.170 (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: 307 Temperature: 1.300000 Total energy: -1544.438675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.438675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.612181 (E_RNA) where: Base-Base interactions energy: -1094.291 where: short stacking energy: -459.809 Base-Backbone interact. energy: 3.208 local terms energy: -473.528866 where: bonds (distance) C4'-P energy: -85.884 bonds (distance) P-C4' energy: -100.804 flat angles C4'-P-C4' energy: -106.133 flat angles P-C4'-P energy: -62.850 tors. eta vs tors. theta energy: -117.857 Dist. restrs. and SS energy: 20.174 (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: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1440.757783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.757783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.760875 (E_RNA) where: Base-Base interactions energy: -1015.418 where: short stacking energy: -400.050 Base-Backbone interact. energy: -0.127 local terms energy: -441.215993 where: bonds (distance) C4'-P energy: -111.064 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -90.558 flat angles P-C4'-P energy: -46.151 tors. eta vs tors. theta energy: -95.030 Dist. restrs. and SS energy: 16.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -2281.129521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.129521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.419965 (E_RNA) where: Base-Base interactions energy: -1629.404 where: short stacking energy: -638.961 Base-Backbone interact. energy: -2.511 local terms energy: -677.504094 where: bonds (distance) C4'-P energy: -117.100 bonds (distance) P-C4' energy: -136.109 flat angles C4'-P-C4' energy: -145.323 flat angles P-C4'-P energy: -95.102 tors. eta vs tors. theta energy: -183.870 Dist. restrs. and SS energy: 28.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -2213.468388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.468388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.073964 (E_RNA) where: Base-Base interactions energy: -1580.675 where: short stacking energy: -652.955 Base-Backbone interact. energy: 0.020 local terms energy: -644.418915 where: bonds (distance) C4'-P energy: -125.992 bonds (distance) P-C4' energy: -108.365 flat angles C4'-P-C4' energy: -142.705 flat angles P-C4'-P energy: -89.218 tors. eta vs tors. theta energy: -178.139 Dist. restrs. and SS energy: 11.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -2155.988793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.988793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.122370 (E_RNA) where: Base-Base interactions energy: -1508.267 where: short stacking energy: -604.768 Base-Backbone interact. energy: 0.830 local terms energy: -663.685280 where: bonds (distance) C4'-P energy: -125.253 bonds (distance) P-C4' energy: -132.498 flat angles C4'-P-C4' energy: -133.049 flat angles P-C4'-P energy: -96.865 tors. eta vs tors. theta energy: -176.020 Dist. restrs. and SS energy: 15.134 (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: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -2081.973577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.973577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.419678 (E_RNA) where: Base-Base interactions energy: -1502.552 where: short stacking energy: -594.853 Base-Backbone interact. energy: 1.829 local terms energy: -601.696851 where: bonds (distance) C4'-P energy: -95.114 bonds (distance) P-C4' energy: -107.298 flat angles C4'-P-C4' energy: -136.424 flat angles P-C4'-P energy: -83.907 tors. eta vs tors. theta energy: -178.954 Dist. restrs. and SS energy: 20.446 (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: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1940.866498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.866498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.279044 (E_RNA) where: Base-Base interactions energy: -1362.414 where: short stacking energy: -551.791 Base-Backbone interact. energy: -5.373 local terms energy: -594.492974 where: bonds (distance) C4'-P energy: -107.748 bonds (distance) P-C4' energy: -108.804 flat angles C4'-P-C4' energy: -135.282 flat angles P-C4'-P energy: -76.726 tors. eta vs tors. theta energy: -165.933 Dist. restrs. and SS energy: 21.413 (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: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1870.883602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.883602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.006157 (E_RNA) where: Base-Base interactions energy: -1290.227 where: short stacking energy: -530.890 Base-Backbone interact. energy: -1.180 local terms energy: -591.599329 where: bonds (distance) C4'-P energy: -111.279 bonds (distance) P-C4' energy: -116.188 flat angles C4'-P-C4' energy: -134.518 flat angles P-C4'-P energy: -80.205 tors. eta vs tors. theta energy: -149.410 Dist. restrs. and SS energy: 12.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1794.675943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.675943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.491167 (E_RNA) where: Base-Base interactions energy: -1260.254 where: short stacking energy: -479.850 Base-Backbone interact. energy: -2.547 local terms energy: -540.690192 where: bonds (distance) C4'-P energy: -103.535 bonds (distance) P-C4' energy: -102.239 flat angles C4'-P-C4' energy: -117.645 flat angles P-C4'-P energy: -70.026 tors. eta vs tors. theta energy: -147.246 Dist. restrs. and SS energy: 8.815 (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: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1626.801501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.801501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.639516 (E_RNA) where: Base-Base interactions energy: -1155.792 where: short stacking energy: -483.821 Base-Backbone interact. energy: 1.813 local terms energy: -488.659938 where: bonds (distance) C4'-P energy: -88.594 bonds (distance) P-C4' energy: -109.919 flat angles C4'-P-C4' energy: -115.002 flat angles P-C4'-P energy: -60.374 tors. eta vs tors. theta energy: -114.771 Dist. restrs. and SS energy: 15.838 (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: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1441.474424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.474424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.975967 (E_RNA) where: Base-Base interactions energy: -971.946 where: short stacking energy: -385.111 Base-Backbone interact. energy: 0.041 local terms energy: -496.070896 where: bonds (distance) C4'-P energy: -103.870 bonds (distance) P-C4' energy: -106.504 flat angles C4'-P-C4' energy: -114.493 flat angles P-C4'-P energy: -62.802 tors. eta vs tors. theta energy: -108.403 Dist. restrs. and SS energy: 26.502 (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: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1461.457600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.457600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.780176 (E_RNA) where: Base-Base interactions energy: -1040.939 where: short stacking energy: -404.700 Base-Backbone interact. energy: 6.765 local terms energy: -446.606014 where: bonds (distance) C4'-P energy: -88.042 bonds (distance) P-C4' energy: -97.827 flat angles C4'-P-C4' energy: -103.899 flat angles P-C4'-P energy: -58.178 tors. eta vs tors. theta energy: -98.661 Dist. restrs. and SS energy: 19.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -2262.802297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.802297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.511412 (E_RNA) where: Base-Base interactions energy: -1614.051 where: short stacking energy: -646.354 Base-Backbone interact. energy: -3.324 local terms energy: -670.136097 where: bonds (distance) C4'-P energy: -130.557 bonds (distance) P-C4' energy: -125.350 flat angles C4'-P-C4' energy: -128.594 flat angles P-C4'-P energy: -93.253 tors. eta vs tors. theta energy: -192.382 Dist. restrs. and SS energy: 24.709 (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: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -2209.243372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.243372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.956142 (E_RNA) where: Base-Base interactions energy: -1566.115 where: short stacking energy: -639.551 Base-Backbone interact. energy: -2.259 local terms energy: -656.582690 where: bonds (distance) C4'-P energy: -117.337 bonds (distance) P-C4' energy: -112.449 flat angles C4'-P-C4' energy: -145.000 flat angles P-C4'-P energy: -106.012 tors. eta vs tors. theta energy: -175.783 Dist. restrs. and SS energy: 15.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -2173.179805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.179805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.148423 (E_RNA) where: Base-Base interactions energy: -1545.789 where: short stacking energy: -616.564 Base-Backbone interact. energy: 2.133 local terms energy: -645.492346 where: bonds (distance) C4'-P energy: -114.395 bonds (distance) P-C4' energy: -116.378 flat angles C4'-P-C4' energy: -139.576 flat angles P-C4'-P energy: -94.608 tors. eta vs tors. theta energy: -180.536 Dist. restrs. and SS energy: 15.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -2133.989305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.989305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.159673 (E_RNA) where: Base-Base interactions energy: -1508.571 where: short stacking energy: -601.519 Base-Backbone interact. energy: 3.226 local terms energy: -648.814427 where: bonds (distance) C4'-P energy: -116.144 bonds (distance) P-C4' energy: -122.754 flat angles C4'-P-C4' energy: -134.908 flat angles P-C4'-P energy: -90.855 tors. eta vs tors. theta energy: -184.154 Dist. restrs. and SS energy: 20.170 (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: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1956.134656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.134656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.700594 (E_RNA) where: Base-Base interactions energy: -1392.988 where: short stacking energy: -560.809 Base-Backbone interact. energy: -2.945 local terms energy: -574.767611 where: bonds (distance) C4'-P energy: -111.711 bonds (distance) P-C4' energy: -105.671 flat angles C4'-P-C4' energy: -131.058 flat angles P-C4'-P energy: -64.093 tors. eta vs tors. theta energy: -162.235 Dist. restrs. and SS energy: 14.566 (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: 309 Temperature: 1.150000 Total energy: -1841.573537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.573537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.650900 (E_RNA) where: Base-Base interactions energy: -1271.512 where: short stacking energy: -503.928 Base-Backbone interact. energy: -0.523 local terms energy: -586.615855 where: bonds (distance) C4'-P energy: -113.149 bonds (distance) P-C4' energy: -112.487 flat angles C4'-P-C4' energy: -125.987 flat angles P-C4'-P energy: -82.029 tors. eta vs tors. theta energy: -152.964 Dist. restrs. and SS energy: 17.077 (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: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1776.348761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.348761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.890974 (E_RNA) where: Base-Base interactions energy: -1231.901 where: short stacking energy: -506.004 Base-Backbone interact. energy: -0.869 local terms energy: -561.120541 where: bonds (distance) C4'-P energy: -105.708 bonds (distance) P-C4' energy: -110.809 flat angles C4'-P-C4' energy: -118.840 flat angles P-C4'-P energy: -83.873 tors. eta vs tors. theta energy: -141.891 Dist. restrs. and SS energy: 17.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1636.683615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.683615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.072873 (E_RNA) where: Base-Base interactions energy: -1153.653 where: short stacking energy: -444.876 Base-Backbone interact. energy: 5.996 local terms energy: -510.415810 where: bonds (distance) C4'-P energy: -103.868 bonds (distance) P-C4' energy: -99.547 flat angles C4'-P-C4' energy: -99.152 flat angles P-C4'-P energy: -83.821 tors. eta vs tors. theta energy: -124.029 Dist. restrs. and SS energy: 21.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1480.497169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.497169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.512903 (E_RNA) where: Base-Base interactions energy: -1011.627 where: short stacking energy: -412.766 Base-Backbone interact. energy: -2.133 local terms energy: -483.752729 where: bonds (distance) C4'-P energy: -104.041 bonds (distance) P-C4' energy: -110.884 flat angles C4'-P-C4' energy: -104.442 flat angles P-C4'-P energy: -64.078 tors. eta vs tors. theta energy: -100.308 Dist. restrs. and SS energy: 17.016 (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: 309 Temperature: 1.350000 Total energy: -1431.902806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.902806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.722539 (E_RNA) where: Base-Base interactions energy: -1004.284 where: short stacking energy: -396.811 Base-Backbone interact. energy: 4.922 local terms energy: -447.360336 where: bonds (distance) C4'-P energy: -84.528 bonds (distance) P-C4' energy: -107.721 flat angles C4'-P-C4' energy: -101.019 flat angles P-C4'-P energy: -51.582 tors. eta vs tors. theta energy: -102.511 Dist. restrs. and SS energy: 14.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -2233.574068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.574068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.404896 (E_RNA) where: Base-Base interactions energy: -1579.859 where: short stacking energy: -629.478 Base-Backbone interact. energy: -4.995 local terms energy: -660.551018 where: bonds (distance) C4'-P energy: -122.076 bonds (distance) P-C4' energy: -128.407 flat angles C4'-P-C4' energy: -137.629 flat angles P-C4'-P energy: -92.073 tors. eta vs tors. theta energy: -180.366 Dist. restrs. and SS energy: 11.831 (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: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -2224.030988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.030988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.113790 (E_RNA) where: Base-Base interactions energy: -1580.977 where: short stacking energy: -642.443 Base-Backbone interact. energy: -2.684 local terms energy: -667.452905 where: bonds (distance) C4'-P energy: -114.761 bonds (distance) P-C4' energy: -129.361 flat angles C4'-P-C4' energy: -141.430 flat angles P-C4'-P energy: -89.271 tors. eta vs tors. theta energy: -192.629 Dist. restrs. and SS energy: 27.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -2151.974012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.974012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.179681 (E_RNA) where: Base-Base interactions energy: -1517.438 where: short stacking energy: -650.319 Base-Backbone interact. energy: -3.403 local terms energy: -655.338240 where: bonds (distance) C4'-P energy: -108.247 bonds (distance) P-C4' energy: -118.938 flat angles C4'-P-C4' energy: -148.195 flat angles P-C4'-P energy: -97.679 tors. eta vs tors. theta energy: -182.279 Dist. restrs. and SS energy: 24.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -2105.232099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.232099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.918840 (E_RNA) where: Base-Base interactions energy: -1502.205 where: short stacking energy: -581.957 Base-Backbone interact. energy: -4.093 local terms energy: -615.620586 where: bonds (distance) C4'-P energy: -118.109 bonds (distance) P-C4' energy: -111.942 flat angles C4'-P-C4' energy: -125.901 flat angles P-C4'-P energy: -74.392 tors. eta vs tors. theta energy: -185.276 Dist. restrs. and SS energy: 16.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1973.252762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.252762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.478411 (E_RNA) where: Base-Base interactions energy: -1385.384 where: short stacking energy: -569.006 Base-Backbone interact. energy: -0.909 local terms energy: -603.185430 where: bonds (distance) C4'-P energy: -109.802 bonds (distance) P-C4' energy: -116.109 flat angles C4'-P-C4' energy: -135.532 flat angles P-C4'-P energy: -77.520 tors. eta vs tors. theta energy: -164.223 Dist. restrs. and SS energy: 16.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1849.084849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.084849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.631976 (E_RNA) where: Base-Base interactions energy: -1297.841 where: short stacking energy: -518.777 Base-Backbone interact. energy: -4.027 local terms energy: -560.763945 where: bonds (distance) C4'-P energy: -103.949 bonds (distance) P-C4' energy: -119.421 flat angles C4'-P-C4' energy: -123.810 flat angles P-C4'-P energy: -69.399 tors. eta vs tors. theta energy: -144.186 Dist. restrs. and SS energy: 13.547 (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: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1783.667152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.667152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.031710 (E_RNA) where: Base-Base interactions energy: -1241.512 where: short stacking energy: -517.718 Base-Backbone interact. energy: -0.337 local terms energy: -552.182929 where: bonds (distance) C4'-P energy: -110.948 bonds (distance) P-C4' energy: -104.896 flat angles C4'-P-C4' energy: -112.439 flat angles P-C4'-P energy: -80.688 tors. eta vs tors. theta energy: -143.212 Dist. restrs. and SS energy: 10.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1545.750215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.750215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.867981 (E_RNA) where: Base-Base interactions energy: -1112.354 where: short stacking energy: -451.561 Base-Backbone interact. energy: -1.856 local terms energy: -453.657222 where: bonds (distance) C4'-P energy: -95.160 bonds (distance) P-C4' energy: -69.569 flat angles C4'-P-C4' energy: -98.266 flat angles P-C4'-P energy: -77.218 tors. eta vs tors. theta energy: -113.444 Dist. restrs. and SS energy: 22.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1525.811734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.811734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.349197 (E_RNA) where: Base-Base interactions energy: -1073.086 where: short stacking energy: -453.083 Base-Backbone interact. energy: 2.560 local terms energy: -472.822589 where: bonds (distance) C4'-P energy: -103.915 bonds (distance) P-C4' energy: -82.222 flat angles C4'-P-C4' energy: -106.514 flat angles P-C4'-P energy: -62.934 tors. eta vs tors. theta energy: -117.238 Dist. restrs. and SS energy: 17.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1366.516839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.516839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.075732 (E_RNA) where: Base-Base interactions energy: -957.212 where: short stacking energy: -401.247 Base-Backbone interact. energy: 2.491 local terms energy: -436.354909 where: bonds (distance) C4'-P energy: -91.150 bonds (distance) P-C4' energy: -93.638 flat angles C4'-P-C4' energy: -113.848 flat angles P-C4'-P energy: -56.279 tors. eta vs tors. theta energy: -81.440 Dist. restrs. and SS energy: 24.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -2265.031489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.031489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.179752 (E_RNA) where: Base-Base interactions energy: -1611.556 where: short stacking energy: -626.671 Base-Backbone interact. energy: -0.789 local terms energy: -661.834831 where: bonds (distance) C4'-P energy: -126.032 bonds (distance) P-C4' energy: -118.552 flat angles C4'-P-C4' energy: -140.797 flat angles P-C4'-P energy: -94.387 tors. eta vs tors. theta energy: -182.066 Dist. restrs. and SS energy: 9.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -2218.430214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.430214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.568745 (E_RNA) where: Base-Base interactions energy: -1594.034 where: short stacking energy: -643.898 Base-Backbone interact. energy: -1.414 local terms energy: -649.120754 where: bonds (distance) C4'-P energy: -116.540 bonds (distance) P-C4' energy: -117.472 flat angles C4'-P-C4' energy: -138.460 flat angles P-C4'-P energy: -94.033 tors. eta vs tors. theta energy: -182.616 Dist. restrs. and SS energy: 26.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -2152.144775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.144775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.679060 (E_RNA) where: Base-Base interactions energy: -1512.013 where: short stacking energy: -610.621 Base-Backbone interact. energy: -2.774 local terms energy: -659.892191 where: bonds (distance) C4'-P energy: -117.784 bonds (distance) P-C4' energy: -131.004 flat angles C4'-P-C4' energy: -138.824 flat angles P-C4'-P energy: -91.332 tors. eta vs tors. theta energy: -180.947 Dist. restrs. and SS energy: 22.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -2084.847136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.847136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.622516 (E_RNA) where: Base-Base interactions energy: -1489.603 where: short stacking energy: -584.826 Base-Backbone interact. energy: 1.778 local terms energy: -613.798067 where: bonds (distance) C4'-P energy: -121.733 bonds (distance) P-C4' energy: -118.615 flat angles C4'-P-C4' energy: -125.173 flat angles P-C4'-P energy: -80.587 tors. eta vs tors. theta energy: -167.690 Dist. restrs. and SS energy: 16.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1992.782328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.782328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.474264 (E_RNA) where: Base-Base interactions energy: -1406.234 where: short stacking energy: -575.927 Base-Backbone interact. energy: 3.070 local terms energy: -606.310432 where: bonds (distance) C4'-P energy: -111.263 bonds (distance) P-C4' energy: -110.873 flat angles C4'-P-C4' energy: -126.463 flat angles P-C4'-P energy: -92.248 tors. eta vs tors. theta energy: -165.463 Dist. restrs. and SS energy: 16.692 (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: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1866.925322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.925322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.559159 (E_RNA) where: Base-Base interactions energy: -1334.399 where: short stacking energy: -523.542 Base-Backbone interact. energy: -1.560 local terms energy: -546.600532 where: bonds (distance) C4'-P energy: -108.054 bonds (distance) P-C4' energy: -113.291 flat angles C4'-P-C4' energy: -127.665 flat angles P-C4'-P energy: -61.667 tors. eta vs tors. theta energy: -135.923 Dist. restrs. and SS energy: 15.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1788.034573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.034573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.906640 (E_RNA) where: Base-Base interactions energy: -1258.577 where: short stacking energy: -490.684 Base-Backbone interact. energy: -3.150 local terms energy: -537.179365 where: bonds (distance) C4'-P energy: -119.752 bonds (distance) P-C4' energy: -84.439 flat angles C4'-P-C4' energy: -118.106 flat angles P-C4'-P energy: -79.334 tors. eta vs tors. theta energy: -135.549 Dist. restrs. and SS energy: 10.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1590.656168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.656168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.467289 (E_RNA) where: Base-Base interactions energy: -1135.198 where: short stacking energy: -465.246 Base-Backbone interact. energy: -2.753 local terms energy: -473.516439 where: bonds (distance) C4'-P energy: -92.671 bonds (distance) P-C4' energy: -105.456 flat angles C4'-P-C4' energy: -91.232 flat angles P-C4'-P energy: -65.876 tors. eta vs tors. theta energy: -118.282 Dist. restrs. and SS energy: 20.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1500.669399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.669399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.221796 (E_RNA) where: Base-Base interactions energy: -1052.644 where: short stacking energy: -435.774 Base-Backbone interact. energy: -0.418 local terms energy: -475.160455 where: bonds (distance) C4'-P energy: -88.121 bonds (distance) P-C4' energy: -105.964 flat angles C4'-P-C4' energy: -104.838 flat angles P-C4'-P energy: -67.892 tors. eta vs tors. theta energy: -108.346 Dist. restrs. and SS energy: 27.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1388.206510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.206510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.399556 (E_RNA) where: Base-Base interactions energy: -968.099 where: short stacking energy: -393.533 Base-Backbone interact. energy: 7.208 local terms energy: -462.508792 where: bonds (distance) C4'-P energy: -97.194 bonds (distance) P-C4' energy: -108.713 flat angles C4'-P-C4' energy: -112.035 flat angles P-C4'-P energy: -61.291 tors. eta vs tors. theta energy: -83.276 Dist. restrs. and SS energy: 35.193 (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: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -2251.923334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.923334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.236951 (E_RNA) where: Base-Base interactions energy: -1601.673 where: short stacking energy: -626.779 Base-Backbone interact. energy: 0.670 local terms energy: -660.233792 where: bonds (distance) C4'-P energy: -112.504 bonds (distance) P-C4' energy: -130.246 flat angles C4'-P-C4' energy: -143.681 flat angles P-C4'-P energy: -92.768 tors. eta vs tors. theta energy: -181.036 Dist. restrs. and SS energy: 9.314 (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: 312 Temperature: 0.950000 Total energy: -2190.786283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.786283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.426973 (E_RNA) where: Base-Base interactions energy: -1560.389 where: short stacking energy: -615.957 Base-Backbone interact. energy: -4.056 local terms energy: -647.982199 where: bonds (distance) C4'-P energy: -115.476 bonds (distance) P-C4' energy: -136.089 flat angles C4'-P-C4' energy: -127.886 flat angles P-C4'-P energy: -87.629 tors. eta vs tors. theta energy: -180.902 Dist. restrs. and SS energy: 21.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -2170.642335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.642335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.803141 (E_RNA) where: Base-Base interactions energy: -1520.130 where: short stacking energy: -607.256 Base-Backbone interact. energy: -5.001 local terms energy: -662.672046 where: bonds (distance) C4'-P energy: -122.554 bonds (distance) P-C4' energy: -121.137 flat angles C4'-P-C4' energy: -141.698 flat angles P-C4'-P energy: -90.771 tors. eta vs tors. theta energy: -186.512 Dist. restrs. and SS energy: 17.161 (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: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -2078.546191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.546191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.952297 (E_RNA) where: Base-Base interactions energy: -1481.077 where: short stacking energy: -574.633 Base-Backbone interact. energy: -3.788 local terms energy: -613.087492 where: bonds (distance) C4'-P energy: -122.344 bonds (distance) P-C4' energy: -110.610 flat angles C4'-P-C4' energy: -129.257 flat angles P-C4'-P energy: -70.191 tors. eta vs tors. theta energy: -180.685 Dist. restrs. and SS energy: 19.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1988.471828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.471828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.406972 (E_RNA) where: Base-Base interactions energy: -1398.260 where: short stacking energy: -559.595 Base-Backbone interact. energy: -0.351 local terms energy: -603.796333 where: bonds (distance) C4'-P energy: -92.860 bonds (distance) P-C4' energy: -126.196 flat angles C4'-P-C4' energy: -127.193 flat angles P-C4'-P energy: -93.368 tors. eta vs tors. theta energy: -164.180 Dist. restrs. and SS energy: 13.935 (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: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1887.986375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.986375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.495410 (E_RNA) where: Base-Base interactions energy: -1320.406 where: short stacking energy: -523.629 Base-Backbone interact. energy: -0.374 local terms energy: -580.715490 where: bonds (distance) C4'-P energy: -100.953 bonds (distance) P-C4' energy: -108.160 flat angles C4'-P-C4' energy: -133.757 flat angles P-C4'-P energy: -81.235 tors. eta vs tors. theta energy: -156.611 Dist. restrs. and SS energy: 13.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1762.481126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.481126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.543336 (E_RNA) where: Base-Base interactions energy: -1253.281 where: short stacking energy: -512.268 Base-Backbone interact. energy: -3.212 local terms energy: -517.051001 where: bonds (distance) C4'-P energy: -97.613 bonds (distance) P-C4' energy: -100.485 flat angles C4'-P-C4' energy: -113.964 flat angles P-C4'-P energy: -70.075 tors. eta vs tors. theta energy: -134.914 Dist. restrs. and SS energy: 11.062 (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: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1622.081906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.081906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.619758 (E_RNA) where: Base-Base interactions energy: -1146.722 where: short stacking energy: -438.569 Base-Backbone interact. energy: -1.833 local terms energy: -489.064152 where: bonds (distance) C4'-P energy: -97.995 bonds (distance) P-C4' energy: -104.926 flat angles C4'-P-C4' energy: -103.836 flat angles P-C4'-P energy: -67.174 tors. eta vs tors. theta energy: -115.134 Dist. restrs. and SS energy: 15.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1514.023345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.023345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.764575 (E_RNA) where: Base-Base interactions energy: -1055.416 where: short stacking energy: -403.596 Base-Backbone interact. energy: -2.232 local terms energy: -490.116352 where: bonds (distance) C4'-P energy: -112.393 bonds (distance) P-C4' energy: -90.378 flat angles C4'-P-C4' energy: -116.890 flat angles P-C4'-P energy: -60.833 tors. eta vs tors. theta energy: -109.621 Dist. restrs. and SS energy: 33.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1470.935731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.935731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.603932 (E_RNA) where: Base-Base interactions energy: -1017.390 where: short stacking energy: -398.808 Base-Backbone interact. energy: -0.994 local terms energy: -470.220215 where: bonds (distance) C4'-P energy: -92.058 bonds (distance) P-C4' energy: -124.037 flat angles C4'-P-C4' energy: -97.453 flat angles P-C4'-P energy: -51.589 tors. eta vs tors. theta energy: -105.083 Dist. restrs. and SS energy: 17.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -2234.501976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.501976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.775452 (E_RNA) where: Base-Base interactions energy: -1582.478 where: short stacking energy: -642.378 Base-Backbone interact. energy: 3.144 local terms energy: -668.441506 where: bonds (distance) C4'-P energy: -128.527 bonds (distance) P-C4' energy: -125.644 flat angles C4'-P-C4' energy: -136.250 flat angles P-C4'-P energy: -92.458 tors. eta vs tors. theta energy: -185.563 Dist. restrs. and SS energy: 13.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -2210.415981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.415981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.330737 (E_RNA) where: Base-Base interactions energy: -1564.861 where: short stacking energy: -633.175 Base-Backbone interact. energy: 2.300 local terms energy: -668.769215 where: bonds (distance) C4'-P energy: -115.647 bonds (distance) P-C4' energy: -135.367 flat angles C4'-P-C4' energy: -142.948 flat angles P-C4'-P energy: -85.390 tors. eta vs tors. theta energy: -189.417 Dist. restrs. and SS energy: 20.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -2139.835939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.835939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.615610 (E_RNA) where: Base-Base interactions energy: -1514.098 where: short stacking energy: -625.259 Base-Backbone interact. energy: -5.160 local terms energy: -647.357897 where: bonds (distance) C4'-P energy: -113.332 bonds (distance) P-C4' energy: -113.852 flat angles C4'-P-C4' energy: -140.922 flat angles P-C4'-P energy: -84.377 tors. eta vs tors. theta energy: -194.875 Dist. restrs. and SS energy: 26.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -2090.065891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.065891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.077125 (E_RNA) where: Base-Base interactions energy: -1472.333 where: short stacking energy: -590.884 Base-Backbone interact. energy: -5.703 local terms energy: -629.040442 where: bonds (distance) C4'-P energy: -114.830 bonds (distance) P-C4' energy: -129.979 flat angles C4'-P-C4' energy: -127.949 flat angles P-C4'-P energy: -76.569 tors. eta vs tors. theta energy: -179.712 Dist. restrs. and SS energy: 17.011 (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: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1960.223210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.223210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.518677 (E_RNA) where: Base-Base interactions energy: -1402.202 where: short stacking energy: -528.021 Base-Backbone interact. energy: -1.405 local terms energy: -569.911791 where: bonds (distance) C4'-P energy: -96.974 bonds (distance) P-C4' energy: -100.521 flat angles C4'-P-C4' energy: -135.472 flat angles P-C4'-P energy: -75.797 tors. eta vs tors. theta energy: -161.148 Dist. restrs. and SS energy: 13.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1827.941199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.941199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.211190 (E_RNA) where: Base-Base interactions energy: -1263.301 where: short stacking energy: -503.218 Base-Backbone interact. energy: -1.372 local terms energy: -583.538452 where: bonds (distance) C4'-P energy: -102.844 bonds (distance) P-C4' energy: -116.338 flat angles C4'-P-C4' energy: -113.897 flat angles P-C4'-P energy: -76.476 tors. eta vs tors. theta energy: -173.983 Dist. restrs. and SS energy: 20.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1728.927522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.927522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.686696 (E_RNA) where: Base-Base interactions energy: -1184.769 where: short stacking energy: -487.211 Base-Backbone interact. energy: -0.546 local terms energy: -558.371764 where: bonds (distance) C4'-P energy: -117.774 bonds (distance) P-C4' energy: -122.147 flat angles C4'-P-C4' energy: -121.968 flat angles P-C4'-P energy: -59.453 tors. eta vs tors. theta energy: -137.030 Dist. restrs. and SS energy: 14.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1590.391450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.391450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.868549 (E_RNA) where: Base-Base interactions energy: -1117.649 where: short stacking energy: -434.042 Base-Backbone interact. energy: -2.667 local terms energy: -490.551894 where: bonds (distance) C4'-P energy: -98.645 bonds (distance) P-C4' energy: -105.877 flat angles C4'-P-C4' energy: -103.897 flat angles P-C4'-P energy: -61.263 tors. eta vs tors. theta energy: -120.869 Dist. restrs. and SS energy: 20.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1524.214651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.214651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.506843 (E_RNA) where: Base-Base interactions energy: -1064.082 where: short stacking energy: -433.578 Base-Backbone interact. energy: -3.768 local terms energy: -490.656831 where: bonds (distance) C4'-P energy: -105.044 bonds (distance) P-C4' energy: -120.808 flat angles C4'-P-C4' energy: -112.050 flat angles P-C4'-P energy: -51.861 tors. eta vs tors. theta energy: -100.895 Dist. restrs. and SS energy: 34.292 (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: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1394.915856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.915856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.954233 (E_RNA) where: Base-Base interactions energy: -1008.251 where: short stacking energy: -404.732 Base-Backbone interact. energy: 1.472 local terms energy: -422.175200 where: bonds (distance) C4'-P energy: -82.073 bonds (distance) P-C4' energy: -90.678 flat angles C4'-P-C4' energy: -119.065 flat angles P-C4'-P energy: -44.941 tors. eta vs tors. theta energy: -85.418 Dist. restrs. and SS energy: 34.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -2265.290930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.290930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.681192 (E_RNA) where: Base-Base interactions energy: -1600.988 where: short stacking energy: -666.145 Base-Backbone interact. energy: 2.256 local terms energy: -676.949082 where: bonds (distance) C4'-P energy: -136.041 bonds (distance) P-C4' energy: -119.839 flat angles C4'-P-C4' energy: -145.263 flat angles P-C4'-P energy: -84.814 tors. eta vs tors. theta energy: -190.992 Dist. restrs. and SS energy: 10.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -2193.097270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.097270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.274043 (E_RNA) where: Base-Base interactions energy: -1541.841 where: short stacking energy: -609.345 Base-Backbone interact. energy: -1.969 local terms energy: -673.463307 where: bonds (distance) C4'-P energy: -107.695 bonds (distance) P-C4' energy: -120.973 flat angles C4'-P-C4' energy: -150.712 flat angles P-C4'-P energy: -97.624 tors. eta vs tors. theta energy: -196.460 Dist. restrs. and SS energy: 24.177 (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: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -2146.422715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.422715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.275620 (E_RNA) where: Base-Base interactions energy: -1511.339 where: short stacking energy: -599.041 Base-Backbone interact. energy: -0.190 local terms energy: -662.747004 where: bonds (distance) C4'-P energy: -140.573 bonds (distance) P-C4' energy: -128.690 flat angles C4'-P-C4' energy: -131.170 flat angles P-C4'-P energy: -81.673 tors. eta vs tors. theta energy: -180.641 Dist. restrs. and SS energy: 27.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -2118.633109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.633109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.852931 (E_RNA) where: Base-Base interactions energy: -1510.339 where: short stacking energy: -609.516 Base-Backbone interact. energy: -0.412 local terms energy: -623.102760 where: bonds (distance) C4'-P energy: -103.410 bonds (distance) P-C4' energy: -127.725 flat angles C4'-P-C4' energy: -131.435 flat angles P-C4'-P energy: -79.402 tors. eta vs tors. theta energy: -181.130 Dist. restrs. and SS energy: 15.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1969.931658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.931658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.745258 (E_RNA) where: Base-Base interactions energy: -1419.839 where: short stacking energy: -565.473 Base-Backbone interact. energy: -2.586 local terms energy: -563.320263 where: bonds (distance) C4'-P energy: -102.332 bonds (distance) P-C4' energy: -93.174 flat angles C4'-P-C4' energy: -127.160 flat angles P-C4'-P energy: -75.106 tors. eta vs tors. theta energy: -165.548 Dist. restrs. and SS energy: 15.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1814.727804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.727804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.267194 (E_RNA) where: Base-Base interactions energy: -1290.714 where: short stacking energy: -535.650 Base-Backbone interact. energy: 1.979 local terms energy: -547.532112 where: bonds (distance) C4'-P energy: -108.356 bonds (distance) P-C4' energy: -106.725 flat angles C4'-P-C4' energy: -119.342 flat angles P-C4'-P energy: -58.476 tors. eta vs tors. theta energy: -154.632 Dist. restrs. and SS energy: 21.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1736.739590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.739590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.742819 (E_RNA) where: Base-Base interactions energy: -1220.366 where: short stacking energy: -506.327 Base-Backbone interact. energy: -2.773 local terms energy: -533.603802 where: bonds (distance) C4'-P energy: -95.616 bonds (distance) P-C4' energy: -93.488 flat angles C4'-P-C4' energy: -124.222 flat angles P-C4'-P energy: -70.690 tors. eta vs tors. theta energy: -149.589 Dist. restrs. and SS energy: 20.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1608.301113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.301113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.157206 (E_RNA) where: Base-Base interactions energy: -1133.165 where: short stacking energy: -442.277 Base-Backbone interact. energy: -0.666 local terms energy: -503.325942 where: bonds (distance) C4'-P energy: -94.296 bonds (distance) P-C4' energy: -118.344 flat angles C4'-P-C4' energy: -97.290 flat angles P-C4'-P energy: -75.563 tors. eta vs tors. theta energy: -117.833 Dist. restrs. and SS energy: 28.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1535.332428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.332428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.878177 (E_RNA) where: Base-Base interactions energy: -1098.756 where: short stacking energy: -423.170 Base-Backbone interact. energy: 2.795 local terms energy: -465.916773 where: bonds (distance) C4'-P energy: -90.106 bonds (distance) P-C4' energy: -101.362 flat angles C4'-P-C4' energy: -111.210 flat angles P-C4'-P energy: -61.636 tors. eta vs tors. theta energy: -101.602 Dist. restrs. and SS energy: 26.546 (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: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1425.618538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.618538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.917485 (E_RNA) where: Base-Base interactions energy: -983.211 where: short stacking energy: -367.673 Base-Backbone interact. energy: -2.371 local terms energy: -469.335307 where: bonds (distance) C4'-P energy: -106.429 bonds (distance) P-C4' energy: -102.989 flat angles C4'-P-C4' energy: -92.583 flat angles P-C4'-P energy: -82.310 tors. eta vs tors. theta energy: -85.024 Dist. restrs. and SS energy: 29.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -2251.900675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.900675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.133125 (E_RNA) where: Base-Base interactions energy: -1569.037 where: short stacking energy: -642.055 Base-Backbone interact. energy: 1.878 local terms energy: -696.974789 where: bonds (distance) C4'-P energy: -134.777 bonds (distance) P-C4' energy: -127.957 flat angles C4'-P-C4' energy: -151.503 flat angles P-C4'-P energy: -96.882 tors. eta vs tors. theta energy: -185.855 Dist. restrs. and SS energy: 12.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -2192.461235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.461235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.785238 (E_RNA) where: Base-Base interactions energy: -1549.453 where: short stacking energy: -601.677 Base-Backbone interact. energy: -2.016 local terms energy: -664.316776 where: bonds (distance) C4'-P energy: -116.651 bonds (distance) P-C4' energy: -122.414 flat angles C4'-P-C4' energy: -139.593 flat angles P-C4'-P energy: -93.776 tors. eta vs tors. theta energy: -191.883 Dist. restrs. and SS energy: 23.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -2139.125546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.125546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.363568 (E_RNA) where: Base-Base interactions energy: -1515.089 where: short stacking energy: -628.930 Base-Backbone interact. energy: -2.725 local terms energy: -649.549193 where: bonds (distance) C4'-P energy: -112.829 bonds (distance) P-C4' energy: -126.480 flat angles C4'-P-C4' energy: -146.201 flat angles P-C4'-P energy: -89.773 tors. eta vs tors. theta energy: -174.267 Dist. restrs. and SS energy: 28.238 (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: 315 Temperature: 1.050000 Total energy: -2094.900301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.900301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.821734 (E_RNA) where: Base-Base interactions energy: -1486.626 where: short stacking energy: -589.711 Base-Backbone interact. energy: -2.628 local terms energy: -621.567772 where: bonds (distance) C4'-P energy: -112.032 bonds (distance) P-C4' energy: -121.855 flat angles C4'-P-C4' energy: -127.079 flat angles P-C4'-P energy: -82.825 tors. eta vs tors. theta energy: -177.778 Dist. restrs. and SS energy: 15.921 (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: 315 Temperature: 1.100000 Total energy: -1975.282514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.282514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.578198 (E_RNA) where: Base-Base interactions energy: -1409.179 where: short stacking energy: -575.878 Base-Backbone interact. energy: -3.181 local terms energy: -577.218482 where: bonds (distance) C4'-P energy: -102.232 bonds (distance) P-C4' energy: -112.024 flat angles C4'-P-C4' energy: -129.597 flat angles P-C4'-P energy: -77.156 tors. eta vs tors. theta energy: -156.211 Dist. restrs. and SS energy: 14.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1845.104289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.104289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.975191 (E_RNA) where: Base-Base interactions energy: -1333.405 where: short stacking energy: -538.919 Base-Backbone interact. energy: -3.400 local terms energy: -526.169795 where: bonds (distance) C4'-P energy: -94.381 bonds (distance) P-C4' energy: -107.373 flat angles C4'-P-C4' energy: -107.660 flat angles P-C4'-P energy: -71.255 tors. eta vs tors. theta energy: -145.500 Dist. restrs. and SS energy: 17.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1816.474247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.474247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.781940 (E_RNA) where: Base-Base interactions energy: -1272.701 where: short stacking energy: -539.897 Base-Backbone interact. energy: 5.727 local terms energy: -571.807780 where: bonds (distance) C4'-P energy: -112.100 bonds (distance) P-C4' energy: -91.737 flat angles C4'-P-C4' energy: -128.524 flat angles P-C4'-P energy: -79.335 tors. eta vs tors. theta energy: -160.113 Dist. restrs. and SS energy: 22.308 (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: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1632.883159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.883159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.982844 (E_RNA) where: Base-Base interactions energy: -1156.688 where: short stacking energy: -482.809 Base-Backbone interact. energy: -1.098 local terms energy: -502.197014 where: bonds (distance) C4'-P energy: -89.065 bonds (distance) P-C4' energy: -90.264 flat angles C4'-P-C4' energy: -111.365 flat angles P-C4'-P energy: -68.503 tors. eta vs tors. theta energy: -143.000 Dist. restrs. and SS energy: 27.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1538.876360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.876360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.888962 (E_RNA) where: Base-Base interactions energy: -1086.708 where: short stacking energy: -429.136 Base-Backbone interact. energy: 5.836 local terms energy: -476.016871 where: bonds (distance) C4'-P energy: -70.019 bonds (distance) P-C4' energy: -113.749 flat angles C4'-P-C4' energy: -113.264 flat angles P-C4'-P energy: -73.967 tors. eta vs tors. theta energy: -105.017 Dist. restrs. and SS energy: 18.013 (S_DIST_RNA) chem. 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: -1406.721725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.721725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.545001 (E_RNA) where: Base-Base interactions energy: -1000.749 where: short stacking energy: -407.066 Base-Backbone interact. energy: 0.353 local terms energy: -441.148622 where: bonds (distance) C4'-P energy: -79.902 bonds (distance) P-C4' energy: -94.609 flat angles C4'-P-C4' energy: -110.586 flat angles P-C4'-P energy: -69.592 tors. eta vs tors. theta energy: -86.459 Dist. restrs. and SS energy: 34.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -2262.403310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.403310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.662771 (E_RNA) where: Base-Base interactions energy: -1613.609 where: short stacking energy: -651.287 Base-Backbone interact. energy: 3.725 local terms energy: -663.779157 where: bonds (distance) C4'-P energy: -120.468 bonds (distance) P-C4' energy: -120.583 flat angles C4'-P-C4' energy: -156.755 flat angles P-C4'-P energy: -73.508 tors. eta vs tors. theta energy: -192.466 Dist. restrs. and SS energy: 11.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -2180.243769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.243769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.798567 (E_RNA) where: Base-Base interactions energy: -1547.923 where: short stacking energy: -614.778 Base-Backbone interact. energy: 1.582 local terms energy: -654.457942 where: bonds (distance) C4'-P energy: -115.976 bonds (distance) P-C4' energy: -125.505 flat angles C4'-P-C4' energy: -144.305 flat angles P-C4'-P energy: -89.932 tors. eta vs tors. theta energy: -178.741 Dist. restrs. and SS energy: 20.555 (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: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -2145.854896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.854896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.668496 (E_RNA) where: Base-Base interactions energy: -1530.200 where: short stacking energy: -593.650 Base-Backbone interact. energy: -3.329 local terms energy: -635.139206 where: bonds (distance) C4'-P energy: -99.111 bonds (distance) P-C4' energy: -117.180 flat angles C4'-P-C4' energy: -141.295 flat angles P-C4'-P energy: -96.056 tors. eta vs tors. theta energy: -181.498 Dist. restrs. and SS energy: 22.814 (S_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: 316 Temperature: 1.050000 Total energy: -2085.363986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.363986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.817593 (E_RNA) where: Base-Base interactions energy: -1471.797 where: short stacking energy: -588.139 Base-Backbone interact. energy: 3.810 local terms energy: -634.831193 where: bonds (distance) C4'-P energy: -113.871 bonds (distance) P-C4' energy: -119.182 flat angles C4'-P-C4' energy: -139.371 flat angles P-C4'-P energy: -79.585 tors. eta vs tors. theta energy: -182.822 Dist. restrs. and SS energy: 17.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1973.317317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.317317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.610001 (E_RNA) where: Base-Base interactions energy: -1395.097 where: short stacking energy: -566.459 Base-Backbone interact. energy: -0.212 local terms energy: -592.301625 where: bonds (distance) C4'-P energy: -116.357 bonds (distance) P-C4' energy: -117.274 flat angles C4'-P-C4' energy: -125.921 flat angles P-C4'-P energy: -69.501 tors. eta vs tors. theta energy: -163.248 Dist. restrs. and SS energy: 14.293 (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: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1853.497046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.497046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.859511 (E_RNA) where: Base-Base interactions energy: -1313.760 where: short stacking energy: -514.484 Base-Backbone interact. energy: -1.198 local terms energy: -557.902091 where: bonds (distance) C4'-P energy: -71.254 bonds (distance) P-C4' energy: -116.643 flat angles C4'-P-C4' energy: -130.250 flat angles P-C4'-P energy: -93.088 tors. eta vs tors. theta energy: -146.667 Dist. restrs. and SS energy: 19.362 (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: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1732.772422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.772422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.486997 (E_RNA) where: Base-Base interactions energy: -1216.292 where: short stacking energy: -509.976 Base-Backbone interact. energy: -0.825 local terms energy: -543.370012 where: bonds (distance) C4'-P energy: -110.187 bonds (distance) P-C4' energy: -108.570 flat angles C4'-P-C4' energy: -119.173 flat angles P-C4'-P energy: -69.924 tors. eta vs tors. theta energy: -135.516 Dist. restrs. and SS energy: 27.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1603.139410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.139410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.743089 (E_RNA) where: Base-Base interactions energy: -1145.829 where: short stacking energy: -464.617 Base-Backbone interact. energy: 5.785 local terms energy: -496.699514 where: bonds (distance) C4'-P energy: -95.776 bonds (distance) P-C4' energy: -100.363 flat angles C4'-P-C4' energy: -122.191 flat angles P-C4'-P energy: -63.558 tors. eta vs tors. theta energy: -114.811 Dist. restrs. and SS energy: 33.604 (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: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1487.438773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.438773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.650482 (E_RNA) where: Base-Base interactions energy: -1040.818 where: short stacking energy: -409.650 Base-Backbone interact. energy: 4.386 local terms energy: -478.219212 where: bonds (distance) C4'-P energy: -100.059 bonds (distance) P-C4' energy: -97.591 flat angles C4'-P-C4' energy: -105.084 flat angles P-C4'-P energy: -73.135 tors. eta vs tors. theta energy: -102.349 Dist. restrs. and SS energy: 27.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1392.031087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.031087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.153506 (E_RNA) where: Base-Base interactions energy: -1004.168 where: short stacking energy: -386.439 Base-Backbone interact. energy: -2.315 local terms energy: -424.671027 where: bonds (distance) C4'-P energy: -92.891 bonds (distance) P-C4' energy: -88.974 flat angles C4'-P-C4' energy: -99.549 flat angles P-C4'-P energy: -53.073 tors. eta vs tors. theta energy: -90.184 Dist. restrs. and SS energy: 39.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -2261.654822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.654822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.991484 (E_RNA) where: Base-Base interactions energy: -1569.924 where: short stacking energy: -638.609 Base-Backbone interact. energy: 1.316 local terms energy: -704.383169 where: bonds (distance) C4'-P energy: -136.689 bonds (distance) P-C4' energy: -141.210 flat angles C4'-P-C4' energy: -146.650 flat angles P-C4'-P energy: -92.743 tors. eta vs tors. theta energy: -187.090 Dist. restrs. and SS energy: 11.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -2211.010928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.010928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.727588 (E_RNA) where: Base-Base interactions energy: -1562.033 where: short stacking energy: -622.773 Base-Backbone interact. energy: -0.854 local terms energy: -666.840908 where: bonds (distance) C4'-P energy: -102.419 bonds (distance) P-C4' energy: -127.025 flat angles C4'-P-C4' energy: -148.038 flat angles P-C4'-P energy: -107.524 tors. eta vs tors. theta energy: -181.835 Dist. restrs. and SS energy: 18.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -2124.065261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.065261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.583387 (E_RNA) where: Base-Base interactions energy: -1511.983 where: short stacking energy: -622.369 Base-Backbone interact. energy: -2.732 local terms energy: -640.868410 where: bonds (distance) C4'-P energy: -108.833 bonds (distance) P-C4' energy: -110.973 flat angles C4'-P-C4' energy: -151.419 flat angles P-C4'-P energy: -78.802 tors. eta vs tors. theta energy: -190.843 Dist. restrs. and SS energy: 31.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -2076.670660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.670660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.747916 (E_RNA) where: Base-Base interactions energy: -1466.536 where: short stacking energy: -556.128 Base-Backbone interact. energy: -2.551 local terms energy: -624.660906 where: bonds (distance) C4'-P energy: -97.865 bonds (distance) P-C4' energy: -124.257 flat angles C4'-P-C4' energy: -145.879 flat angles P-C4'-P energy: -86.580 tors. eta vs tors. theta energy: -170.080 Dist. restrs. and SS energy: 17.077 (S_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: 317 Temperature: 1.100000 Total energy: -1989.402939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.402939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.153759 (E_RNA) where: Base-Base interactions energy: -1414.599 where: short stacking energy: -582.606 Base-Backbone interact. energy: 0.973 local terms energy: -588.527388 where: bonds (distance) C4'-P energy: -100.773 bonds (distance) P-C4' energy: -118.751 flat angles C4'-P-C4' energy: -126.288 flat angles P-C4'-P energy: -72.617 tors. eta vs tors. theta energy: -170.099 Dist. restrs. and SS energy: 12.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1888.082851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.082851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.491859 (E_RNA) where: Base-Base interactions energy: -1334.796 where: short stacking energy: -537.810 Base-Backbone interact. energy: 0.828 local terms energy: -570.524573 where: bonds (distance) C4'-P energy: -114.241 bonds (distance) P-C4' energy: -98.864 flat angles C4'-P-C4' energy: -130.539 flat angles P-C4'-P energy: -75.171 tors. eta vs tors. theta energy: -151.710 Dist. restrs. and SS energy: 16.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1749.088234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.088234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.196204 (E_RNA) where: Base-Base interactions energy: -1242.122 where: short stacking energy: -501.999 Base-Backbone interact. energy: -2.088 local terms energy: -519.985759 where: bonds (distance) C4'-P energy: -108.230 bonds (distance) P-C4' energy: -95.122 flat angles C4'-P-C4' energy: -114.314 flat angles P-C4'-P energy: -67.958 tors. eta vs tors. theta energy: -134.362 Dist. restrs. and SS energy: 15.108 (S_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: 317 Temperature: 1.250000 Total energy: -1664.844530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.844530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.990857 (E_RNA) where: Base-Base interactions energy: -1196.070 where: short stacking energy: -477.333 Base-Backbone interact. energy: -1.883 local terms energy: -481.038097 where: bonds (distance) C4'-P energy: -90.109 bonds (distance) P-C4' energy: -105.482 flat angles C4'-P-C4' energy: -110.069 flat angles P-C4'-P energy: -61.776 tors. eta vs tors. theta energy: -113.602 Dist. restrs. and SS energy: 14.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1453.814332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.814332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.563525 (E_RNA) where: Base-Base interactions energy: -1003.087 where: short stacking energy: -395.905 Base-Backbone interact. energy: 0.799 local terms energy: -478.275794 where: bonds (distance) C4'-P energy: -96.987 bonds (distance) P-C4' energy: -96.813 flat angles C4'-P-C4' energy: -111.683 flat angles P-C4'-P energy: -62.884 tors. eta vs tors. theta energy: -109.909 Dist. restrs. and SS energy: 26.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1377.870406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.870406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.012520 (E_RNA) where: Base-Base interactions energy: -988.397 where: short stacking energy: -376.914 Base-Backbone interact. energy: 3.023 local terms energy: -424.638332 where: bonds (distance) C4'-P energy: -84.542 bonds (distance) P-C4' energy: -97.825 flat angles C4'-P-C4' energy: -112.404 flat angles P-C4'-P energy: -56.752 tors. eta vs tors. theta energy: -73.115 Dist. restrs. and SS energy: 32.142 (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: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -2280.116343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.116343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.658524 (E_RNA) where: Base-Base interactions energy: -1603.060 where: short stacking energy: -658.693 Base-Backbone interact. energy: -0.077 local terms energy: -688.521299 where: bonds (distance) C4'-P energy: -133.919 bonds (distance) P-C4' energy: -134.691 flat angles C4'-P-C4' energy: -151.924 flat angles P-C4'-P energy: -88.982 tors. eta vs tors. theta energy: -179.005 Dist. restrs. and SS energy: 11.542 (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: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -2192.419377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.419377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.916525 (E_RNA) where: Base-Base interactions energy: -1574.282 where: short stacking energy: -620.485 Base-Backbone interact. energy: -2.112 local terms energy: -641.522481 where: bonds (distance) C4'-P energy: -121.387 bonds (distance) P-C4' energy: -119.448 flat angles C4'-P-C4' energy: -139.349 flat angles P-C4'-P energy: -75.710 tors. eta vs tors. theta energy: -185.630 Dist. restrs. and SS energy: 25.497 (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: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -2159.378094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.378094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.965726 (E_RNA) where: Base-Base interactions energy: -1520.462 where: short stacking energy: -628.408 Base-Backbone interact. energy: -0.118 local terms energy: -667.386028 where: bonds (distance) C4'-P energy: -117.570 bonds (distance) P-C4' energy: -124.222 flat angles C4'-P-C4' energy: -138.510 flat angles P-C4'-P energy: -94.827 tors. eta vs tors. theta energy: -192.257 Dist. restrs. and SS energy: 28.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -2052.443579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.443579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.689441 (E_RNA) where: Base-Base interactions energy: -1443.203 where: short stacking energy: -573.984 Base-Backbone interact. energy: -2.978 local terms energy: -621.507943 where: bonds (distance) C4'-P energy: -112.841 bonds (distance) P-C4' energy: -114.371 flat angles C4'-P-C4' energy: -141.564 flat angles P-C4'-P energy: -81.194 tors. eta vs tors. theta energy: -171.538 Dist. restrs. and SS energy: 15.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1969.627931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.627931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.622718 (E_RNA) where: Base-Base interactions energy: -1400.502 where: short stacking energy: -559.159 Base-Backbone interact. energy: -2.935 local terms energy: -577.185827 where: bonds (distance) C4'-P energy: -108.198 bonds (distance) P-C4' energy: -106.297 flat angles C4'-P-C4' energy: -113.820 flat angles P-C4'-P energy: -88.015 tors. eta vs tors. theta energy: -160.856 Dist. restrs. and SS energy: 10.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1882.803838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.803838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.278331 (E_RNA) where: Base-Base interactions energy: -1320.928 where: short stacking energy: -532.674 Base-Backbone interact. energy: 0.379 local terms energy: -577.729435 where: bonds (distance) C4'-P energy: -99.281 bonds (distance) P-C4' energy: -112.847 flat angles C4'-P-C4' energy: -118.169 flat angles P-C4'-P energy: -88.480 tors. eta vs tors. theta energy: -158.953 Dist. restrs. and SS energy: 15.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1735.781140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.781140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.802061 (E_RNA) where: Base-Base interactions energy: -1233.379 where: short stacking energy: -501.431 Base-Backbone interact. energy: -2.619 local terms energy: -517.804585 where: bonds (distance) C4'-P energy: -96.537 bonds (distance) P-C4' energy: -88.282 flat angles C4'-P-C4' energy: -115.860 flat angles P-C4'-P energy: -73.513 tors. eta vs tors. theta energy: -143.612 Dist. restrs. and SS energy: 18.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1598.425473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.425473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.665457 (E_RNA) where: Base-Base interactions energy: -1117.061 where: short stacking energy: -444.413 Base-Backbone interact. energy: 3.787 local terms energy: -514.391488 where: bonds (distance) C4'-P energy: -100.781 bonds (distance) P-C4' energy: -111.179 flat angles C4'-P-C4' energy: -108.349 flat angles P-C4'-P energy: -76.678 tors. eta vs tors. theta energy: -117.404 Dist. restrs. and SS energy: 29.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1479.660095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.660095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.425411 (E_RNA) where: Base-Base interactions energy: -1084.294 where: short stacking energy: -429.373 Base-Backbone interact. energy: 0.171 local terms energy: -425.302572 where: bonds (distance) C4'-P energy: -78.727 bonds (distance) P-C4' energy: -74.802 flat angles C4'-P-C4' energy: -107.541 flat angles P-C4'-P energy: -57.106 tors. eta vs tors. theta energy: -107.126 Dist. restrs. and SS energy: 29.765 (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: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1358.707408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.707408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.899791 (E_RNA) where: Base-Base interactions energy: -967.332 where: short stacking energy: -382.862 Base-Backbone interact. energy: 4.772 local terms energy: -440.339353 where: bonds (distance) C4'-P energy: -114.622 bonds (distance) P-C4' energy: -90.736 flat angles C4'-P-C4' energy: -111.129 flat angles P-C4'-P energy: -46.068 tors. eta vs tors. theta energy: -77.785 Dist. restrs. and SS energy: 44.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -2264.773607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.773607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.009498 (E_RNA) where: Base-Base interactions energy: -1593.523 where: short stacking energy: -643.095 Base-Backbone interact. energy: -0.255 local terms energy: -683.232319 where: bonds (distance) C4'-P energy: -141.858 bonds (distance) P-C4' energy: -133.243 flat angles C4'-P-C4' energy: -130.413 flat angles P-C4'-P energy: -98.914 tors. eta vs tors. theta energy: -178.805 Dist. restrs. and SS energy: 12.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -2203.871463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.871463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.492662 (E_RNA) where: Base-Base interactions energy: -1551.024 where: short stacking energy: -617.514 Base-Backbone interact. energy: -2.539 local terms energy: -668.928842 where: bonds (distance) C4'-P energy: -122.755 bonds (distance) P-C4' energy: -123.665 flat angles C4'-P-C4' energy: -144.524 flat angles P-C4'-P energy: -95.427 tors. eta vs tors. theta energy: -182.558 Dist. restrs. and SS energy: 18.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -2138.040384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.040384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.122213 (E_RNA) where: Base-Base interactions energy: -1502.884 where: short stacking energy: -598.964 Base-Backbone interact. energy: -2.300 local terms energy: -659.938827 where: bonds (distance) C4'-P energy: -125.192 bonds (distance) P-C4' energy: -104.389 flat angles C4'-P-C4' energy: -151.474 flat angles P-C4'-P energy: -92.154 tors. eta vs tors. theta energy: -186.731 Dist. restrs. and SS energy: 27.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -2000.599171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.599171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.551569 (E_RNA) where: Base-Base interactions energy: -1403.567 where: short stacking energy: -566.706 Base-Backbone interact. energy: 2.065 local terms energy: -615.049531 where: bonds (distance) C4'-P energy: -104.981 bonds (distance) P-C4' energy: -116.922 flat angles C4'-P-C4' energy: -131.549 flat angles P-C4'-P energy: -86.821 tors. eta vs tors. theta energy: -174.777 Dist. restrs. and SS energy: 15.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1966.330054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.330054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.449054 (E_RNA) where: Base-Base interactions energy: -1395.696 where: short stacking energy: -559.534 Base-Backbone interact. energy: -1.358 local terms energy: -581.395547 where: bonds (distance) C4'-P energy: -109.713 bonds (distance) P-C4' energy: -114.852 flat angles C4'-P-C4' energy: -120.622 flat angles P-C4'-P energy: -83.587 tors. eta vs tors. theta energy: -152.621 Dist. restrs. and SS energy: 12.119 (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: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1853.288154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.288154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.250728 (E_RNA) where: Base-Base interactions energy: -1307.421 where: short stacking energy: -505.860 Base-Backbone interact. energy: -1.683 local terms energy: -560.146891 where: bonds (distance) C4'-P energy: -108.346 bonds (distance) P-C4' energy: -106.522 flat angles C4'-P-C4' energy: -118.946 flat angles P-C4'-P energy: -92.574 tors. eta vs tors. theta energy: -133.758 Dist. restrs. and SS energy: 15.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1771.091160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.091160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.170304 (E_RNA) where: Base-Base interactions energy: -1254.473 where: short stacking energy: -509.456 Base-Backbone interact. energy: 0.196 local terms energy: -534.893247 where: bonds (distance) C4'-P energy: -111.520 bonds (distance) P-C4' energy: -88.618 flat angles C4'-P-C4' energy: -118.667 flat angles P-C4'-P energy: -70.013 tors. eta vs tors. theta energy: -146.075 Dist. restrs. and SS energy: 18.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1632.900808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.900808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.671050 (E_RNA) where: Base-Base interactions energy: -1142.488 where: short stacking energy: -452.031 Base-Backbone interact. energy: 4.296 local terms energy: -517.479204 where: bonds (distance) C4'-P energy: -113.689 bonds (distance) P-C4' energy: -92.564 flat angles C4'-P-C4' energy: -110.634 flat angles P-C4'-P energy: -73.739 tors. eta vs tors. theta energy: -126.854 Dist. restrs. and SS energy: 22.770 (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: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1534.442835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.442835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.489888 (E_RNA) where: Base-Base interactions energy: -1059.455 where: short stacking energy: -419.696 Base-Backbone interact. energy: -1.094 local terms energy: -494.940377 where: bonds (distance) C4'-P energy: -76.730 bonds (distance) P-C4' energy: -105.708 flat angles C4'-P-C4' energy: -117.706 flat angles P-C4'-P energy: -81.349 tors. eta vs tors. theta energy: -113.448 Dist. restrs. and SS energy: 21.047 (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: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1414.665725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.665725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.482236 (E_RNA) where: Base-Base interactions energy: -979.128 where: short stacking energy: -407.092 Base-Backbone interact. energy: -0.007 local terms energy: -467.346912 where: bonds (distance) C4'-P energy: -104.367 bonds (distance) P-C4' energy: -112.430 flat angles C4'-P-C4' energy: -93.387 flat angles P-C4'-P energy: -57.099 tors. eta vs tors. theta energy: -100.064 Dist. restrs. and SS energy: 31.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -2236.297007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.297007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.252183 (E_RNA) where: Base-Base interactions energy: -1568.108 where: short stacking energy: -633.488 Base-Backbone interact. energy: 0.022 local terms energy: -679.166763 where: bonds (distance) C4'-P energy: -117.177 bonds (distance) P-C4' energy: -125.154 flat angles C4'-P-C4' energy: -141.025 flat angles P-C4'-P energy: -109.086 tors. eta vs tors. theta energy: -186.725 Dist. restrs. and SS energy: 10.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -2175.164857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.164857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.476267 (E_RNA) where: Base-Base interactions energy: -1542.681 where: short stacking energy: -603.205 Base-Backbone interact. energy: -3.111 local terms energy: -648.684698 where: bonds (distance) C4'-P energy: -112.471 bonds (distance) P-C4' energy: -120.249 flat angles C4'-P-C4' energy: -143.910 flat angles P-C4'-P energy: -89.456 tors. eta vs tors. theta energy: -182.598 Dist. restrs. and SS energy: 19.311 (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: 320 Temperature: 1.000000 Total energy: -2157.133072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.133072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.025512 (E_RNA) where: Base-Base interactions energy: -1542.315 where: short stacking energy: -634.504 Base-Backbone interact. energy: 1.726 local terms energy: -642.436247 where: bonds (distance) C4'-P energy: -112.009 bonds (distance) P-C4' energy: -112.751 flat angles C4'-P-C4' energy: -138.063 flat angles P-C4'-P energy: -92.148 tors. eta vs tors. theta energy: -187.464 Dist. restrs. and SS energy: 25.892 (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: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -2058.492407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.492407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.545664 (E_RNA) where: Base-Base interactions energy: -1456.518 where: short stacking energy: -593.643 Base-Backbone interact. energy: -1.060 local terms energy: -620.968286 where: bonds (distance) C4'-P energy: -108.012 bonds (distance) P-C4' energy: -120.967 flat angles C4'-P-C4' energy: -138.456 flat angles P-C4'-P energy: -84.897 tors. eta vs tors. theta energy: -168.636 Dist. restrs. and SS energy: 20.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1984.578144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.578144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.213830 (E_RNA) where: Base-Base interactions energy: -1398.166 where: short stacking energy: -544.082 Base-Backbone interact. energy: -1.423 local terms energy: -597.624652 where: bonds (distance) C4'-P energy: -103.492 bonds (distance) P-C4' energy: -124.873 flat angles C4'-P-C4' energy: -118.898 flat angles P-C4'-P energy: -90.720 tors. eta vs tors. theta energy: -159.641 Dist. restrs. and SS energy: 12.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1828.416896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.416896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.661530 (E_RNA) where: Base-Base interactions energy: -1289.521 where: short stacking energy: -516.199 Base-Backbone interact. energy: -2.798 local terms energy: -548.343254 where: bonds (distance) C4'-P energy: -106.758 bonds (distance) P-C4' energy: -111.786 flat angles C4'-P-C4' energy: -124.335 flat angles P-C4'-P energy: -63.056 tors. eta vs tors. theta energy: -142.409 Dist. restrs. and SS energy: 12.245 (S_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: 320 Temperature: 1.200000 Total energy: -1730.099180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.099180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.076781 (E_RNA) where: Base-Base interactions energy: -1205.782 where: short stacking energy: -479.931 Base-Backbone interact. energy: 0.004 local terms energy: -542.298829 where: bonds (distance) C4'-P energy: -103.585 bonds (distance) P-C4' energy: -110.843 flat angles C4'-P-C4' energy: -106.587 flat angles P-C4'-P energy: -89.504 tors. eta vs tors. theta energy: -131.781 Dist. restrs. and SS energy: 17.978 (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: 320 Temperature: 1.250000 Total energy: -1621.729821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.729821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.056349 (E_RNA) where: Base-Base interactions energy: -1127.695 where: short stacking energy: -440.705 Base-Backbone interact. energy: -1.531 local terms energy: -512.830324 where: bonds (distance) C4'-P energy: -107.485 bonds (distance) P-C4' energy: -113.825 flat angles C4'-P-C4' energy: -112.845 flat angles P-C4'-P energy: -65.941 tors. eta vs tors. theta energy: -112.735 Dist. restrs. and SS energy: 20.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1432.466189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.466189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.298789 (E_RNA) where: Base-Base interactions energy: -1030.658 where: short stacking energy: -410.984 Base-Backbone interact. energy: 3.290 local terms energy: -447.931611 where: bonds (distance) C4'-P energy: -83.240 bonds (distance) P-C4' energy: -103.808 flat angles C4'-P-C4' energy: -108.192 flat angles P-C4'-P energy: -52.276 tors. eta vs tors. theta energy: -100.416 Dist. restrs. and SS energy: 42.833 (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: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1433.463343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.463343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.569648 (E_RNA) where: Base-Base interactions energy: -1014.154 where: short stacking energy: -386.722 Base-Backbone interact. energy: -4.372 local terms energy: -446.044339 where: bonds (distance) C4'-P energy: -98.603 bonds (distance) P-C4' energy: -102.507 flat angles C4'-P-C4' energy: -82.244 flat angles P-C4'-P energy: -78.755 tors. eta vs tors. theta energy: -83.935 Dist. restrs. and SS energy: 31.106 (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: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -2242.258093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.258093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.729552 (E_RNA) where: Base-Base interactions energy: -1570.040 where: short stacking energy: -630.203 Base-Backbone interact. energy: -2.824 local terms energy: -680.865122 where: bonds (distance) C4'-P energy: -146.807 bonds (distance) P-C4' energy: -118.621 flat angles C4'-P-C4' energy: -130.380 flat angles P-C4'-P energy: -94.679 tors. eta vs tors. theta energy: -190.377 Dist. restrs. and SS energy: 11.471 (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: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -2166.083976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.083976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.421976 (E_RNA) where: Base-Base interactions energy: -1541.368 where: short stacking energy: -616.444 Base-Backbone interact. energy: 0.084 local terms energy: -645.138482 where: bonds (distance) C4'-P energy: -108.822 bonds (distance) P-C4' energy: -131.999 flat angles C4'-P-C4' energy: -134.985 flat angles P-C4'-P energy: -90.789 tors. eta vs tors. theta energy: -178.544 Dist. restrs. and SS energy: 20.338 (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: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -2160.886233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.886233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.799988 (E_RNA) where: Base-Base interactions energy: -1539.510 where: short stacking energy: -637.499 Base-Backbone interact. energy: -3.490 local terms energy: -637.800404 where: bonds (distance) C4'-P energy: -120.627 bonds (distance) P-C4' energy: -114.604 flat angles C4'-P-C4' energy: -130.166 flat angles P-C4'-P energy: -93.726 tors. eta vs tors. theta energy: -178.677 Dist. restrs. and SS energy: 19.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -2051.080199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.080199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.880859 (E_RNA) where: Base-Base interactions energy: -1470.761 where: short stacking energy: -594.748 Base-Backbone interact. energy: 7.512 local terms energy: -602.631738 where: bonds (distance) C4'-P energy: -113.128 bonds (distance) P-C4' energy: -109.401 flat angles C4'-P-C4' energy: -129.293 flat angles P-C4'-P energy: -84.862 tors. eta vs tors. theta energy: -165.948 Dist. restrs. and SS energy: 14.801 (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: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1988.234855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.234855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.617479 (E_RNA) where: Base-Base interactions energy: -1397.055 where: short stacking energy: -556.793 Base-Backbone interact. energy: -3.770 local terms energy: -603.792698 where: bonds (distance) C4'-P energy: -102.828 bonds (distance) P-C4' energy: -115.404 flat angles C4'-P-C4' energy: -135.262 flat angles P-C4'-P energy: -79.339 tors. eta vs tors. theta energy: -170.960 Dist. restrs. and SS energy: 16.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1831.707925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.707925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.424119 (E_RNA) where: Base-Base interactions energy: -1294.462 where: short stacking energy: -509.878 Base-Backbone interact. energy: 3.944 local terms energy: -557.906579 where: bonds (distance) C4'-P energy: -115.828 bonds (distance) P-C4' energy: -93.835 flat angles C4'-P-C4' energy: -131.583 flat angles P-C4'-P energy: -65.166 tors. eta vs tors. theta energy: -151.495 Dist. restrs. and SS energy: 16.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1755.097970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.097970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.986732 (E_RNA) where: Base-Base interactions energy: -1250.458 where: short stacking energy: -499.483 Base-Backbone interact. energy: 7.789 local terms energy: -527.317395 where: bonds (distance) C4'-P energy: -96.716 bonds (distance) P-C4' energy: -109.941 flat angles C4'-P-C4' energy: -107.926 flat angles P-C4'-P energy: -76.261 tors. eta vs tors. theta energy: -136.473 Dist. restrs. and SS energy: 14.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1637.780655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.780655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.829889 (E_RNA) where: Base-Base interactions energy: -1120.233 where: short stacking energy: -468.831 Base-Backbone interact. energy: -1.250 local terms energy: -539.346620 where: bonds (distance) C4'-P energy: -115.615 bonds (distance) P-C4' energy: -116.260 flat angles C4'-P-C4' energy: -103.323 flat angles P-C4'-P energy: -76.584 tors. eta vs tors. theta energy: -127.565 Dist. restrs. and SS energy: 23.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1451.959458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.959458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.628434 (E_RNA) where: Base-Base interactions energy: -1005.475 where: short stacking energy: -403.709 Base-Backbone interact. energy: -0.344 local terms energy: -466.809661 where: bonds (distance) C4'-P energy: -88.859 bonds (distance) P-C4' energy: -109.474 flat angles C4'-P-C4' energy: -115.687 flat angles P-C4'-P energy: -60.164 tors. eta vs tors. theta energy: -92.625 Dist. restrs. and SS energy: 20.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1435.711507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.711507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.363129 (E_RNA) where: Base-Base interactions energy: -1015.067 where: short stacking energy: -428.308 Base-Backbone interact. energy: 3.424 local terms energy: -461.720345 where: bonds (distance) C4'-P energy: -94.456 bonds (distance) P-C4' energy: -93.450 flat angles C4'-P-C4' energy: -103.928 flat angles P-C4'-P energy: -66.389 tors. eta vs tors. theta energy: -103.497 Dist. restrs. and SS energy: 37.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -2265.643689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.643689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.352323 (E_RNA) where: Base-Base interactions energy: -1593.898 where: short stacking energy: -638.898 Base-Backbone interact. energy: -1.917 local terms energy: -683.537817 where: bonds (distance) C4'-P energy: -122.216 bonds (distance) P-C4' energy: -129.701 flat angles C4'-P-C4' energy: -144.152 flat angles P-C4'-P energy: -102.037 tors. eta vs tors. theta energy: -185.431 Dist. restrs. and SS energy: 13.709 (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: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -2193.870959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.870959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.408130 (E_RNA) where: Base-Base interactions energy: -1571.983 where: short stacking energy: -632.084 Base-Backbone interact. energy: -2.756 local terms energy: -639.669135 where: bonds (distance) C4'-P energy: -121.650 bonds (distance) P-C4' energy: -117.518 flat angles C4'-P-C4' energy: -132.093 flat angles P-C4'-P energy: -87.756 tors. eta vs tors. theta energy: -180.652 Dist. restrs. and SS energy: 20.537 (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: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -2160.921036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.921036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.112852 (E_RNA) where: Base-Base interactions energy: -1548.563 where: short stacking energy: -621.832 Base-Backbone interact. energy: 0.135 local terms energy: -634.685594 where: bonds (distance) C4'-P energy: -106.682 bonds (distance) P-C4' energy: -116.707 flat angles C4'-P-C4' energy: -130.681 flat angles P-C4'-P energy: -98.517 tors. eta vs tors. theta energy: -182.099 Dist. restrs. and SS energy: 22.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -2063.794857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.794857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.328574 (E_RNA) where: Base-Base interactions energy: -1461.922 where: short stacking energy: -602.510 Base-Backbone interact. energy: -2.353 local terms energy: -614.053378 where: bonds (distance) C4'-P energy: -103.110 bonds (distance) P-C4' energy: -111.623 flat angles C4'-P-C4' energy: -136.918 flat angles P-C4'-P energy: -86.657 tors. eta vs tors. theta energy: -175.745 Dist. restrs. and SS energy: 14.534 (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: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1984.529705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.529705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.567612 (E_RNA) where: Base-Base interactions energy: -1407.822 where: short stacking energy: -557.363 Base-Backbone interact. energy: -1.164 local terms energy: -587.580880 where: bonds (distance) C4'-P energy: -106.192 bonds (distance) P-C4' energy: -113.223 flat angles C4'-P-C4' energy: -121.363 flat angles P-C4'-P energy: -86.618 tors. eta vs tors. theta energy: -160.184 Dist. restrs. and SS energy: 12.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1826.239942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.239942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.836453 (E_RNA) where: Base-Base interactions energy: -1302.387 where: short stacking energy: -508.502 Base-Backbone interact. energy: -5.449 local terms energy: -544.000442 where: bonds (distance) C4'-P energy: -110.470 bonds (distance) P-C4' energy: -106.612 flat angles C4'-P-C4' energy: -115.112 flat angles P-C4'-P energy: -82.108 tors. eta vs tors. theta energy: -129.698 Dist. restrs. and SS energy: 25.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1773.143497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.143497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.296050 (E_RNA) where: Base-Base interactions energy: -1226.092 where: short stacking energy: -489.735 Base-Backbone interact. energy: -8.027 local terms energy: -555.176707 where: bonds (distance) C4'-P energy: -106.498 bonds (distance) P-C4' energy: -117.643 flat angles C4'-P-C4' energy: -116.092 flat angles P-C4'-P energy: -82.105 tors. eta vs tors. theta energy: -132.840 Dist. restrs. and SS energy: 16.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1585.481392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.481392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.517128 (E_RNA) where: Base-Base interactions energy: -1103.757 where: short stacking energy: -438.981 Base-Backbone interact. energy: -1.753 local terms energy: -498.007566 where: bonds (distance) C4'-P energy: -95.922 bonds (distance) P-C4' energy: -107.988 flat angles C4'-P-C4' energy: -95.696 flat angles P-C4'-P energy: -73.221 tors. eta vs tors. theta energy: -125.180 Dist. restrs. and SS energy: 18.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1496.680614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.680614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.646213 (E_RNA) where: Base-Base interactions energy: -1091.079 where: short stacking energy: -420.406 Base-Backbone interact. energy: 1.563 local terms energy: -437.130282 where: bonds (distance) C4'-P energy: -94.157 bonds (distance) P-C4' energy: -102.880 flat angles C4'-P-C4' energy: -90.422 flat angles P-C4'-P energy: -56.326 tors. eta vs tors. theta energy: -93.346 Dist. restrs. and SS energy: 29.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1390.483034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.483034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.010046 (E_RNA) where: Base-Base interactions energy: -960.302 where: short stacking energy: -395.092 Base-Backbone interact. energy: -2.049 local terms energy: -459.659342 where: bonds (distance) C4'-P energy: -85.779 bonds (distance) P-C4' energy: -103.877 flat angles C4'-P-C4' energy: -110.938 flat angles P-C4'-P energy: -56.991 tors. eta vs tors. theta energy: -102.075 Dist. restrs. and SS energy: 31.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -2280.240657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.240657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.090293 (E_RNA) where: Base-Base interactions energy: -1602.804 where: short stacking energy: -657.556 Base-Backbone interact. energy: -0.863 local terms energy: -690.422964 where: bonds (distance) C4'-P energy: -127.766 bonds (distance) P-C4' energy: -137.506 flat angles C4'-P-C4' energy: -139.725 flat angles P-C4'-P energy: -94.138 tors. eta vs tors. theta energy: -191.288 Dist. restrs. and SS energy: 13.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -2169.933537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.933537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.064611 (E_RNA) where: Base-Base interactions energy: -1521.569 where: short stacking energy: -596.875 Base-Backbone interact. energy: -0.439 local terms energy: -667.057070 where: bonds (distance) C4'-P energy: -116.969 bonds (distance) P-C4' energy: -129.506 flat angles C4'-P-C4' energy: -143.761 flat angles P-C4'-P energy: -99.132 tors. eta vs tors. theta energy: -177.689 Dist. restrs. and SS energy: 19.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -2153.117709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.117709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.831775 (E_RNA) where: Base-Base interactions energy: -1522.510 where: short stacking energy: -616.857 Base-Backbone interact. energy: -1.704 local terms energy: -652.617942 where: bonds (distance) C4'-P energy: -115.234 bonds (distance) P-C4' energy: -112.724 flat angles C4'-P-C4' energy: -140.628 flat angles P-C4'-P energy: -96.741 tors. eta vs tors. theta energy: -187.291 Dist. restrs. and SS energy: 23.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -2070.409507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.409507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.287998 (E_RNA) where: Base-Base interactions energy: -1452.402 where: short stacking energy: -586.004 Base-Backbone interact. energy: -1.979 local terms energy: -630.906489 where: bonds (distance) C4'-P energy: -113.345 bonds (distance) P-C4' energy: -117.532 flat angles C4'-P-C4' energy: -131.130 flat angles P-C4'-P energy: -88.354 tors. eta vs tors. theta energy: -180.545 Dist. restrs. and SS energy: 14.878 (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: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1990.840603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.840603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.106443 (E_RNA) where: Base-Base interactions energy: -1408.396 where: short stacking energy: -582.304 Base-Backbone interact. energy: -4.524 local terms energy: -594.186785 where: bonds (distance) C4'-P energy: -103.360 bonds (distance) P-C4' energy: -128.441 flat angles C4'-P-C4' energy: -115.350 flat angles P-C4'-P energy: -72.451 tors. eta vs tors. theta energy: -174.584 Dist. restrs. and SS energy: 16.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1822.279973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.279973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.564816 (E_RNA) where: Base-Base interactions energy: -1292.322 where: short stacking energy: -529.468 Base-Backbone interact. energy: 3.676 local terms energy: -553.918375 where: bonds (distance) C4'-P energy: -109.359 bonds (distance) P-C4' energy: -94.978 flat angles C4'-P-C4' energy: -125.663 flat angles P-C4'-P energy: -79.859 tors. eta vs tors. theta energy: -144.060 Dist. restrs. and SS energy: 20.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1772.028514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.028514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.501940 (E_RNA) where: Base-Base interactions energy: -1249.507 where: short stacking energy: -495.938 Base-Backbone interact. energy: -1.985 local terms energy: -533.010785 where: bonds (distance) C4'-P energy: -97.476 bonds (distance) P-C4' energy: -97.227 flat angles C4'-P-C4' energy: -114.332 flat angles P-C4'-P energy: -80.853 tors. eta vs tors. theta energy: -143.123 Dist. restrs. and SS energy: 12.473 (S_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: 323 Temperature: 1.250000 Total energy: -1633.749663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.749663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.864522 (E_RNA) where: Base-Base interactions energy: -1157.509 where: short stacking energy: -450.370 Base-Backbone interact. energy: -1.914 local terms energy: -491.441637 where: bonds (distance) C4'-P energy: -99.079 bonds (distance) P-C4' energy: -116.588 flat angles C4'-P-C4' energy: -92.166 flat angles P-C4'-P energy: -67.186 tors. eta vs tors. theta energy: -116.423 Dist. restrs. and SS energy: 17.115 (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: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1517.296314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.296314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.688516 (E_RNA) where: Base-Base interactions energy: -1057.407 where: short stacking energy: -420.939 Base-Backbone interact. energy: 1.217 local terms energy: -492.498664 where: bonds (distance) C4'-P energy: -104.048 bonds (distance) P-C4' energy: -101.472 flat angles C4'-P-C4' energy: -123.136 flat angles P-C4'-P energy: -57.024 tors. eta vs tors. theta energy: -106.819 Dist. restrs. and SS energy: 31.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1422.046394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.046394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.295684 (E_RNA) where: Base-Base interactions energy: -1003.673 where: short stacking energy: -386.488 Base-Backbone interact. energy: 8.012 local terms energy: -452.634303 where: bonds (distance) C4'-P energy: -82.991 bonds (distance) P-C4' energy: -86.428 flat angles C4'-P-C4' energy: -112.245 flat angles P-C4'-P energy: -71.371 tors. eta vs tors. theta energy: -99.599 Dist. restrs. and SS energy: 26.249 (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: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -2218.079301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.079301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.162501 (E_RNA) where: Base-Base interactions energy: -1567.340 where: short stacking energy: -620.713 Base-Backbone interact. energy: -2.209 local terms energy: -665.613784 where: bonds (distance) C4'-P energy: -118.805 bonds (distance) P-C4' energy: -119.407 flat angles C4'-P-C4' energy: -148.111 flat angles P-C4'-P energy: -102.603 tors. eta vs tors. theta energy: -176.687 Dist. restrs. and SS energy: 17.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -2220.993251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.993251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.043554 (E_RNA) where: Base-Base interactions energy: -1566.921 where: short stacking energy: -644.296 Base-Backbone interact. energy: 2.839 local terms energy: -668.962227 where: bonds (distance) C4'-P energy: -117.125 bonds (distance) P-C4' energy: -115.083 flat angles C4'-P-C4' energy: -149.960 flat angles P-C4'-P energy: -99.447 tors. eta vs tors. theta energy: -187.348 Dist. restrs. and SS energy: 12.050 (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: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -2165.276409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.276409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.354400 (E_RNA) where: Base-Base interactions energy: -1530.916 where: short stacking energy: -622.279 Base-Backbone interact. energy: -4.268 local terms energy: -654.171018 where: bonds (distance) C4'-P energy: -119.275 bonds (distance) P-C4' energy: -123.041 flat angles C4'-P-C4' energy: -142.299 flat angles P-C4'-P energy: -86.591 tors. eta vs tors. theta energy: -182.964 Dist. restrs. and SS energy: 24.078 (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: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -2053.495046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.495046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.351960 (E_RNA) where: Base-Base interactions energy: -1451.773 where: short stacking energy: -585.069 Base-Backbone interact. energy: -2.245 local terms energy: -614.334351 where: bonds (distance) C4'-P energy: -109.768 bonds (distance) P-C4' energy: -120.067 flat angles C4'-P-C4' energy: -127.302 flat angles P-C4'-P energy: -96.007 tors. eta vs tors. theta energy: -161.189 Dist. restrs. and SS energy: 14.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1999.666945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.666945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.631519 (E_RNA) where: Base-Base interactions energy: -1412.213 where: short stacking energy: -544.877 Base-Backbone interact. energy: -4.401 local terms energy: -600.016729 where: bonds (distance) C4'-P energy: -110.683 bonds (distance) P-C4' energy: -115.051 flat angles C4'-P-C4' energy: -135.041 flat angles P-C4'-P energy: -78.143 tors. eta vs tors. theta energy: -161.100 Dist. restrs. and SS energy: 16.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1830.740728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.740728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.623561 (E_RNA) where: Base-Base interactions energy: -1291.920 where: short stacking energy: -486.733 Base-Backbone interact. energy: 1.608 local terms energy: -554.311288 where: bonds (distance) C4'-P energy: -97.016 bonds (distance) P-C4' energy: -125.189 flat angles C4'-P-C4' energy: -126.736 flat angles P-C4'-P energy: -73.802 tors. eta vs tors. theta energy: -131.568 Dist. restrs. and SS energy: 13.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1756.832177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.832177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.358982 (E_RNA) where: Base-Base interactions energy: -1221.247 where: short stacking energy: -503.566 Base-Backbone interact. energy: 3.616 local terms energy: -550.727728 where: bonds (distance) C4'-P energy: -92.214 bonds (distance) P-C4' energy: -108.033 flat angles C4'-P-C4' energy: -115.532 flat angles P-C4'-P energy: -87.315 tors. eta vs tors. theta energy: -147.633 Dist. restrs. and SS energy: 11.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1652.120985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.120985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.965624 (E_RNA) where: Base-Base interactions energy: -1151.848 where: short stacking energy: -441.537 Base-Backbone interact. energy: -4.055 local terms energy: -516.063059 where: bonds (distance) C4'-P energy: -101.493 bonds (distance) P-C4' energy: -101.821 flat angles C4'-P-C4' energy: -110.731 flat angles P-C4'-P energy: -77.711 tors. eta vs tors. theta energy: -124.307 Dist. restrs. and SS energy: 19.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1507.205026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.205026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.437578 (E_RNA) where: Base-Base interactions energy: -1070.643 where: short stacking energy: -436.555 Base-Backbone interact. energy: -0.352 local terms energy: -465.442558 where: bonds (distance) C4'-P energy: -98.373 bonds (distance) P-C4' energy: -96.100 flat angles C4'-P-C4' energy: -106.920 flat angles P-C4'-P energy: -50.500 tors. eta vs tors. theta energy: -113.550 Dist. restrs. and SS energy: 29.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1445.222669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.222669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.776735 (E_RNA) where: Base-Base interactions energy: -1025.900 where: short stacking energy: -406.730 Base-Backbone interact. energy: -0.861 local terms energy: -451.014931 where: bonds (distance) C4'-P energy: -96.482 bonds (distance) P-C4' energy: -92.700 flat angles C4'-P-C4' energy: -105.974 flat angles P-C4'-P energy: -60.554 tors. eta vs tors. theta energy: -95.305 Dist. restrs. and SS energy: 32.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -2220.303764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.303764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.363037 (E_RNA) where: Base-Base interactions energy: -1573.021 where: short stacking energy: -640.138 Base-Backbone interact. energy: -0.568 local terms energy: -661.773930 where: bonds (distance) C4'-P energy: -99.825 bonds (distance) P-C4' energy: -133.446 flat angles C4'-P-C4' energy: -136.767 flat angles P-C4'-P energy: -103.777 tors. eta vs tors. theta energy: -187.958 Dist. restrs. and SS energy: 15.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -2222.860894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.860894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.034832 (E_RNA) where: Base-Base interactions energy: -1596.902 where: short stacking energy: -661.796 Base-Backbone interact. energy: -2.377 local terms energy: -634.755899 where: bonds (distance) C4'-P energy: -106.583 bonds (distance) P-C4' energy: -125.437 flat angles C4'-P-C4' energy: -133.241 flat angles P-C4'-P energy: -83.571 tors. eta vs tors. theta energy: -185.923 Dist. restrs. and SS energy: 11.174 (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: 325 Temperature: 1.000000 Total energy: -2163.500206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.500206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.955610 (E_RNA) where: Base-Base interactions energy: -1501.837 where: short stacking energy: -607.063 Base-Backbone interact. energy: -4.938 local terms energy: -681.181250 where: bonds (distance) C4'-P energy: -118.946 bonds (distance) P-C4' energy: -127.486 flat angles C4'-P-C4' energy: -144.075 flat angles P-C4'-P energy: -99.438 tors. eta vs tors. theta energy: -191.236 Dist. restrs. and SS energy: 24.455 (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: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -2059.451930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.451930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.355902 (E_RNA) where: Base-Base interactions energy: -1477.666 where: short stacking energy: -575.575 Base-Backbone interact. energy: -0.233 local terms energy: -602.457188 where: bonds (distance) C4'-P energy: -106.210 bonds (distance) P-C4' energy: -131.162 flat angles C4'-P-C4' energy: -123.236 flat angles P-C4'-P energy: -85.664 tors. eta vs tors. theta energy: -156.185 Dist. restrs. and SS energy: 20.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1955.507238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.507238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.077053 (E_RNA) where: Base-Base interactions energy: -1376.100 where: short stacking energy: -550.483 Base-Backbone interact. energy: 0.479 local terms energy: -596.455904 where: bonds (distance) C4'-P energy: -114.302 bonds (distance) P-C4' energy: -109.106 flat angles C4'-P-C4' energy: -131.928 flat angles P-C4'-P energy: -89.798 tors. eta vs tors. theta energy: -151.321 Dist. restrs. and SS energy: 16.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1853.973647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.973647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.627143 (E_RNA) where: Base-Base interactions energy: -1275.239 where: short stacking energy: -538.430 Base-Backbone interact. energy: -1.936 local terms energy: -599.451714 where: bonds (distance) C4'-P energy: -112.132 bonds (distance) P-C4' energy: -113.991 flat angles C4'-P-C4' energy: -135.272 flat angles P-C4'-P energy: -90.357 tors. eta vs tors. theta energy: -147.701 Dist. restrs. and SS energy: 22.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1761.301946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.301946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.310081 (E_RNA) where: Base-Base interactions energy: -1245.489 where: short stacking energy: -507.470 Base-Backbone interact. energy: 0.984 local terms energy: -530.805012 where: bonds (distance) C4'-P energy: -105.112 bonds (distance) P-C4' energy: -95.345 flat angles C4'-P-C4' energy: -121.550 flat angles P-C4'-P energy: -70.845 tors. eta vs tors. theta energy: -137.953 Dist. restrs. and SS energy: 14.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1686.275711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.275711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.194395 (E_RNA) where: Base-Base interactions energy: -1193.983 where: short stacking energy: -498.589 Base-Backbone interact. energy: -5.122 local terms energy: -503.089804 where: bonds (distance) C4'-P energy: -87.282 bonds (distance) P-C4' energy: -104.657 flat angles C4'-P-C4' energy: -103.549 flat angles P-C4'-P energy: -70.119 tors. eta vs tors. theta energy: -137.484 Dist. restrs. and SS energy: 15.919 (S_DIST_RNA) chem. 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: -1458.621896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.621896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.922378 (E_RNA) where: Base-Base interactions energy: -1039.260 where: short stacking energy: -444.151 Base-Backbone interact. energy: -3.269 local terms energy: -444.393238 where: bonds (distance) C4'-P energy: -87.787 bonds (distance) P-C4' energy: -70.980 flat angles C4'-P-C4' energy: -107.124 flat angles P-C4'-P energy: -66.020 tors. eta vs tors. theta energy: -112.483 Dist. restrs. and SS energy: 28.300 (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: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1447.479487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.479487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.866804 (E_RNA) where: Base-Base interactions energy: -1038.861 where: short stacking energy: -423.387 Base-Backbone interact. energy: 3.592 local terms energy: -439.597169 where: bonds (distance) C4'-P energy: -90.479 bonds (distance) P-C4' energy: -92.333 flat angles C4'-P-C4' energy: -88.772 flat angles P-C4'-P energy: -63.856 tors. eta vs tors. theta energy: -104.157 Dist. restrs. and SS energy: 27.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -2274.198683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.198683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.116663 (E_RNA) where: Base-Base interactions energy: -1615.067 where: short stacking energy: -652.211 Base-Backbone interact. energy: 4.369 local terms energy: -673.418374 where: bonds (distance) C4'-P energy: -123.625 bonds (distance) P-C4' energy: -138.580 flat angles C4'-P-C4' energy: -136.363 flat angles P-C4'-P energy: -88.377 tors. eta vs tors. theta energy: -186.474 Dist. restrs. and SS energy: 9.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -2190.359624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.359624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.304774 (E_RNA) where: Base-Base interactions energy: -1544.006 where: short stacking energy: -621.667 Base-Backbone interact. energy: -1.596 local terms energy: -657.702914 where: bonds (distance) C4'-P energy: -114.428 bonds (distance) P-C4' energy: -123.614 flat angles C4'-P-C4' energy: -142.644 flat angles P-C4'-P energy: -83.700 tors. eta vs tors. theta energy: -193.318 Dist. restrs. and SS energy: 12.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -2163.320578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.320578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.432505 (E_RNA) where: Base-Base interactions energy: -1514.711 where: short stacking energy: -614.863 Base-Backbone interact. energy: -1.708 local terms energy: -673.013882 where: bonds (distance) C4'-P energy: -120.585 bonds (distance) P-C4' energy: -127.465 flat angles C4'-P-C4' energy: -144.546 flat angles P-C4'-P energy: -86.291 tors. eta vs tors. theta energy: -194.127 Dist. restrs. and SS energy: 26.112 (S_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: 326 Temperature: 1.050000 Total energy: -2055.287534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.287534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.974634 (E_RNA) where: Base-Base interactions energy: -1465.161 where: short stacking energy: -573.390 Base-Backbone interact. energy: -4.668 local terms energy: -606.144900 where: bonds (distance) C4'-P energy: -119.026 bonds (distance) P-C4' energy: -121.818 flat angles C4'-P-C4' energy: -118.798 flat angles P-C4'-P energy: -74.125 tors. eta vs tors. theta energy: -172.378 Dist. restrs. and SS energy: 20.687 (S_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: 326 Temperature: 1.100000 Total energy: -2005.997737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.997737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.751376 (E_RNA) where: Base-Base interactions energy: -1412.320 where: short stacking energy: -567.800 Base-Backbone interact. energy: 2.280 local terms energy: -610.710944 where: bonds (distance) C4'-P energy: -127.303 bonds (distance) P-C4' energy: -110.257 flat angles C4'-P-C4' energy: -124.741 flat angles P-C4'-P energy: -84.134 tors. eta vs tors. theta energy: -164.276 Dist. restrs. and SS energy: 14.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1916.510043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.510043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.681747 (E_RNA) where: Base-Base interactions energy: -1364.519 where: short stacking energy: -541.990 Base-Backbone interact. energy: -0.298 local terms energy: -563.864547 where: bonds (distance) C4'-P energy: -102.997 bonds (distance) P-C4' energy: -105.532 flat angles C4'-P-C4' energy: -129.802 flat angles P-C4'-P energy: -73.001 tors. eta vs tors. theta energy: -152.531 Dist. restrs. and SS energy: 12.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1732.338365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.338365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.001853 (E_RNA) where: Base-Base interactions energy: -1236.831 where: short stacking energy: -479.962 Base-Backbone interact. energy: -0.169 local terms energy: -514.002544 where: bonds (distance) C4'-P energy: -91.761 bonds (distance) P-C4' energy: -114.443 flat angles C4'-P-C4' energy: -119.050 flat angles P-C4'-P energy: -62.372 tors. eta vs tors. theta energy: -126.376 Dist. restrs. and SS energy: 18.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1658.869208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.869208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.075605 (E_RNA) where: Base-Base interactions energy: -1177.903 where: short stacking energy: -478.875 Base-Backbone interact. energy: 1.395 local terms energy: -511.568216 where: bonds (distance) C4'-P energy: -101.802 bonds (distance) P-C4' energy: -102.891 flat angles C4'-P-C4' energy: -108.482 flat angles P-C4'-P energy: -74.959 tors. eta vs tors. theta energy: -123.433 Dist. restrs. and SS energy: 29.206 (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: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1494.115239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.115239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.559430 (E_RNA) where: Base-Base interactions energy: -1043.383 where: short stacking energy: -400.545 Base-Backbone interact. energy: -3.522 local terms energy: -477.654445 where: bonds (distance) C4'-P energy: -83.235 bonds (distance) P-C4' energy: -107.395 flat angles C4'-P-C4' energy: -116.485 flat angles P-C4'-P energy: -71.924 tors. eta vs tors. theta energy: -98.617 Dist. restrs. and SS energy: 30.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1375.475195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.475195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.966202 (E_RNA) where: Base-Base interactions energy: -951.357 where: short stacking energy: -359.687 Base-Backbone interact. energy: 0.779 local terms energy: -460.387984 where: bonds (distance) C4'-P energy: -110.252 bonds (distance) P-C4' energy: -105.767 flat angles C4'-P-C4' energy: -102.960 flat angles P-C4'-P energy: -50.143 tors. eta vs tors. theta energy: -91.267 Dist. restrs. and SS energy: 35.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -2269.474530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.474530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.048984 (E_RNA) where: Base-Base interactions energy: -1623.838 where: short stacking energy: -653.786 Base-Backbone interact. energy: 2.559 local terms energy: -657.770019 where: bonds (distance) C4'-P energy: -127.952 bonds (distance) P-C4' energy: -118.051 flat angles C4'-P-C4' energy: -137.120 flat angles P-C4'-P energy: -86.891 tors. eta vs tors. theta energy: -187.756 Dist. restrs. and SS energy: 9.574 (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: 327 Temperature: 0.950000 Total energy: -2181.959323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.959323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.445392 (E_RNA) where: Base-Base interactions energy: -1532.694 where: short stacking energy: -608.481 Base-Backbone interact. energy: -0.818 local terms energy: -670.933252 where: bonds (distance) C4'-P energy: -128.915 bonds (distance) P-C4' energy: -128.763 flat angles C4'-P-C4' energy: -143.202 flat angles P-C4'-P energy: -81.945 tors. eta vs tors. theta energy: -188.109 Dist. restrs. and SS energy: 22.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -2148.621916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.621916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.119067 (E_RNA) where: Base-Base interactions energy: -1506.013 where: short stacking energy: -608.328 Base-Backbone interact. energy: 2.882 local terms energy: -657.988975 where: bonds (distance) C4'-P energy: -120.725 bonds (distance) P-C4' energy: -122.048 flat angles C4'-P-C4' energy: -146.395 flat angles P-C4'-P energy: -90.251 tors. eta vs tors. theta energy: -178.569 Dist. restrs. and SS energy: 12.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -2064.185055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.185055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.479938 (E_RNA) where: Base-Base interactions energy: -1453.161 where: short stacking energy: -572.154 Base-Backbone interact. energy: -2.579 local terms energy: -623.739687 where: bonds (distance) C4'-P energy: -124.756 bonds (distance) P-C4' energy: -122.159 flat angles C4'-P-C4' energy: -133.738 flat angles P-C4'-P energy: -79.329 tors. eta vs tors. theta energy: -163.757 Dist. restrs. and SS energy: 15.295 (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: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1989.023284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.023284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.674280 (E_RNA) where: Base-Base interactions energy: -1438.395 where: short stacking energy: -566.382 Base-Backbone interact. energy: -2.170 local terms energy: -563.109374 where: bonds (distance) C4'-P energy: -94.240 bonds (distance) P-C4' energy: -114.963 flat angles C4'-P-C4' energy: -116.097 flat angles P-C4'-P energy: -76.500 tors. eta vs tors. theta energy: -161.309 Dist. restrs. and SS energy: 14.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1922.178384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.178384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.266227 (E_RNA) where: Base-Base interactions energy: -1353.793 where: short stacking energy: -559.879 Base-Backbone interact. energy: -2.868 local terms energy: -583.604971 where: bonds (distance) C4'-P energy: -104.045 bonds (distance) P-C4' energy: -110.362 flat angles C4'-P-C4' energy: -120.737 flat angles P-C4'-P energy: -82.060 tors. eta vs tors. theta energy: -166.401 Dist. restrs. and SS energy: 18.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1767.533787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.533787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.101198 (E_RNA) where: Base-Base interactions energy: -1270.450 where: short stacking energy: -503.730 Base-Backbone interact. energy: -0.403 local terms energy: -514.247777 where: bonds (distance) C4'-P energy: -91.393 bonds (distance) P-C4' energy: -109.878 flat angles C4'-P-C4' energy: -114.319 flat angles P-C4'-P energy: -72.504 tors. eta vs tors. theta energy: -126.154 Dist. restrs. and SS energy: 17.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1684.363382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.363382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.421397 (E_RNA) where: Base-Base interactions energy: -1179.583 where: short stacking energy: -465.385 Base-Backbone interact. energy: 0.705 local terms energy: -520.543349 where: bonds (distance) C4'-P energy: -110.028 bonds (distance) P-C4' energy: -107.035 flat angles C4'-P-C4' energy: -123.274 flat angles P-C4'-P energy: -53.690 tors. eta vs tors. theta energy: -126.516 Dist. restrs. and SS energy: 15.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1472.590760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.590760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.383380 (E_RNA) where: Base-Base interactions energy: -1031.004 where: short stacking energy: -413.141 Base-Backbone interact. energy: 5.171 local terms energy: -479.549867 where: bonds (distance) C4'-P energy: -111.779 bonds (distance) P-C4' energy: -102.182 flat angles C4'-P-C4' energy: -104.461 flat angles P-C4'-P energy: -57.262 tors. eta vs tors. theta energy: -103.865 Dist. restrs. and SS energy: 32.793 (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: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1306.475268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.475268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.550889 (E_RNA) where: Base-Base interactions energy: -905.105 where: short stacking energy: -349.633 Base-Backbone interact. energy: -4.547 local terms energy: -432.898948 where: bonds (distance) C4'-P energy: -94.006 bonds (distance) P-C4' energy: -113.345 flat angles C4'-P-C4' energy: -97.231 flat angles P-C4'-P energy: -56.307 tors. eta vs tors. theta energy: -72.011 Dist. restrs. and SS energy: 36.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -2311.858407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.858407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.554159 (E_RNA) where: Base-Base interactions energy: -1637.305 where: short stacking energy: -641.507 Base-Backbone interact. energy: -2.560 local terms energy: -681.689730 where: bonds (distance) C4'-P energy: -125.619 bonds (distance) P-C4' energy: -119.393 flat angles C4'-P-C4' energy: -154.778 flat angles P-C4'-P energy: -104.603 tors. eta vs tors. theta energy: -177.297 Dist. restrs. and SS energy: 9.696 (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: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -2195.844060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.844060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.555484 (E_RNA) where: Base-Base interactions energy: -1567.148 where: short stacking energy: -626.083 Base-Backbone interact. energy: 1.744 local terms energy: -655.150650 where: bonds (distance) C4'-P energy: -120.642 bonds (distance) P-C4' energy: -119.590 flat angles C4'-P-C4' energy: -143.434 flat angles P-C4'-P energy: -90.533 tors. eta vs tors. theta energy: -180.950 Dist. restrs. and SS energy: 24.711 (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: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -2110.060749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.060749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.550133 (E_RNA) where: Base-Base interactions energy: -1495.645 where: short stacking energy: -605.223 Base-Backbone interact. energy: 2.230 local terms energy: -629.134838 where: bonds (distance) C4'-P energy: -90.099 bonds (distance) P-C4' energy: -122.865 flat angles C4'-P-C4' energy: -135.115 flat angles P-C4'-P energy: -103.681 tors. eta vs tors. theta energy: -177.376 Dist. restrs. and SS energy: 12.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -2049.422836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.422836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.189879 (E_RNA) where: Base-Base interactions energy: -1428.094 where: short stacking energy: -581.780 Base-Backbone interact. energy: -0.614 local terms energy: -634.481418 where: bonds (distance) C4'-P energy: -113.976 bonds (distance) P-C4' energy: -114.601 flat angles C4'-P-C4' energy: -135.489 flat angles P-C4'-P energy: -96.304 tors. eta vs tors. theta energy: -174.111 Dist. restrs. and SS energy: 13.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1988.317813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.317813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.017274 (E_RNA) where: Base-Base interactions energy: -1393.636 where: short stacking energy: -561.087 Base-Backbone interact. energy: -1.946 local terms energy: -604.435209 where: bonds (distance) C4'-P energy: -107.240 bonds (distance) P-C4' energy: -122.070 flat angles C4'-P-C4' energy: -132.275 flat angles P-C4'-P energy: -74.253 tors. eta vs tors. theta energy: -168.597 Dist. restrs. and SS energy: 11.699 (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: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1929.255211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.255211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.429028 (E_RNA) where: Base-Base interactions energy: -1376.447 where: short stacking energy: -560.259 Base-Backbone interact. energy: 3.616 local terms energy: -571.598541 where: bonds (distance) C4'-P energy: -96.389 bonds (distance) P-C4' energy: -115.856 flat angles C4'-P-C4' energy: -132.469 flat angles P-C4'-P energy: -67.356 tors. eta vs tors. theta energy: -159.529 Dist. restrs. and SS energy: 15.174 (S_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: 328 Temperature: 1.200000 Total energy: -1759.228673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.228673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.101242 (E_RNA) where: Base-Base interactions energy: -1227.077 where: short stacking energy: -494.656 Base-Backbone interact. energy: 3.092 local terms energy: -551.115823 where: bonds (distance) C4'-P energy: -106.617 bonds (distance) P-C4' energy: -113.362 flat angles C4'-P-C4' energy: -126.413 flat angles P-C4'-P energy: -66.514 tors. eta vs tors. theta energy: -138.210 Dist. restrs. and SS energy: 15.873 (S_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: 328 Temperature: 1.250000 Total energy: -1681.446489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.446489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.254128 (E_RNA) where: Base-Base interactions energy: -1162.432 where: short stacking energy: -448.631 Base-Backbone interact. energy: 1.278 local terms energy: -537.100861 where: bonds (distance) C4'-P energy: -117.165 bonds (distance) P-C4' energy: -102.989 flat angles C4'-P-C4' energy: -124.537 flat angles P-C4'-P energy: -73.023 tors. eta vs tors. theta energy: -119.388 Dist. restrs. and SS energy: 16.808 (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: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1523.627595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.627595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.574784 (E_RNA) where: Base-Base interactions energy: -1099.704 where: short stacking energy: -447.281 Base-Backbone interact. energy: 1.708 local terms energy: -466.579496 where: bonds (distance) C4'-P energy: -100.923 bonds (distance) P-C4' energy: -100.922 flat angles C4'-P-C4' energy: -105.726 flat angles P-C4'-P energy: -53.633 tors. eta vs tors. theta energy: -105.376 Dist. restrs. and SS energy: 40.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1281.764411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.764411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.270198 (E_RNA) where: Base-Base interactions energy: -861.527 where: short stacking energy: -347.969 Base-Backbone interact. energy: -2.172 local terms energy: -450.571187 where: bonds (distance) C4'-P energy: -88.097 bonds (distance) P-C4' energy: -117.244 flat angles C4'-P-C4' energy: -98.952 flat angles P-C4'-P energy: -64.245 tors. eta vs tors. theta energy: -82.034 Dist. restrs. and SS energy: 32.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -2287.972398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.972398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.757108 (E_RNA) where: Base-Base interactions energy: -1640.527 where: short stacking energy: -647.345 Base-Backbone interact. energy: 0.183 local terms energy: -658.412941 where: bonds (distance) C4'-P energy: -122.338 bonds (distance) P-C4' energy: -125.145 flat angles C4'-P-C4' energy: -137.458 flat angles P-C4'-P energy: -92.956 tors. eta vs tors. theta energy: -180.515 Dist. restrs. and SS energy: 10.785 (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: 329 Temperature: 0.950000 Total energy: -2201.403197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.403197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.260936 (E_RNA) where: Base-Base interactions energy: -1563.442 where: short stacking energy: -644.175 Base-Backbone interact. energy: -5.348 local terms energy: -654.471221 where: bonds (distance) C4'-P energy: -105.016 bonds (distance) P-C4' energy: -129.719 flat angles C4'-P-C4' energy: -129.687 flat angles P-C4'-P energy: -95.442 tors. eta vs tors. theta energy: -194.607 Dist. restrs. and SS energy: 21.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -2123.722486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.722486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.213159 (E_RNA) where: Base-Base interactions energy: -1473.133 where: short stacking energy: -574.088 Base-Backbone interact. energy: -1.514 local terms energy: -663.566178 where: bonds (distance) C4'-P energy: -125.891 bonds (distance) P-C4' energy: -130.523 flat angles C4'-P-C4' energy: -142.544 flat angles P-C4'-P energy: -99.455 tors. eta vs tors. theta energy: -165.153 Dist. restrs. and SS energy: 14.491 (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: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -2092.390020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.390020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.275355 (E_RNA) where: Base-Base interactions energy: -1476.394 where: short stacking energy: -583.761 Base-Backbone interact. energy: -1.333 local terms energy: -627.549134 where: bonds (distance) C4'-P energy: -121.163 bonds (distance) P-C4' energy: -121.517 flat angles C4'-P-C4' energy: -129.455 flat angles P-C4'-P energy: -85.137 tors. eta vs tors. theta energy: -170.278 Dist. restrs. and SS energy: 12.885 (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: 329 Temperature: 1.100000 Total energy: -2001.665641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.665641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.067770 (E_RNA) where: Base-Base interactions energy: -1398.091 where: short stacking energy: -565.975 Base-Backbone interact. energy: -2.733 local terms energy: -613.243518 where: bonds (distance) C4'-P energy: -113.786 bonds (distance) P-C4' energy: -125.633 flat angles C4'-P-C4' energy: -139.017 flat angles P-C4'-P energy: -66.040 tors. eta vs tors. theta energy: -168.767 Dist. restrs. and SS energy: 12.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1885.936182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.936182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.980324 (E_RNA) where: Base-Base interactions energy: -1332.499 where: short stacking energy: -532.180 Base-Backbone interact. energy: 0.354 local terms energy: -571.835428 where: bonds (distance) C4'-P energy: -107.079 bonds (distance) P-C4' energy: -129.328 flat angles C4'-P-C4' energy: -115.844 flat angles P-C4'-P energy: -63.784 tors. eta vs tors. theta energy: -155.801 Dist. restrs. and SS energy: 18.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1756.982599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.982599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.532241 (E_RNA) where: Base-Base interactions energy: -1223.129 where: short stacking energy: -490.473 Base-Backbone interact. energy: 2.054 local terms energy: -545.457047 where: bonds (distance) C4'-P energy: -103.065 bonds (distance) P-C4' energy: -103.653 flat angles C4'-P-C4' energy: -131.720 flat angles P-C4'-P energy: -78.351 tors. eta vs tors. theta energy: -128.668 Dist. restrs. and SS energy: 9.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1669.750392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.750392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.769628 (E_RNA) where: Base-Base interactions energy: -1161.128 where: short stacking energy: -440.635 Base-Backbone interact. energy: -0.110 local terms energy: -524.531686 where: bonds (distance) C4'-P energy: -96.465 bonds (distance) P-C4' energy: -107.502 flat angles C4'-P-C4' energy: -119.846 flat angles P-C4'-P energy: -80.644 tors. eta vs tors. theta energy: -120.075 Dist. restrs. and SS energy: 16.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1527.023105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.023105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.954610 (E_RNA) where: Base-Base interactions energy: -1047.531 where: short stacking energy: -426.205 Base-Backbone interact. energy: 1.207 local terms energy: -509.630989 where: bonds (distance) C4'-P energy: -112.600 bonds (distance) P-C4' energy: -101.651 flat angles C4'-P-C4' energy: -114.619 flat angles P-C4'-P energy: -65.999 tors. eta vs tors. theta energy: -114.762 Dist. restrs. and SS energy: 28.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1305.320510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.320510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.818735 (E_RNA) where: Base-Base interactions energy: -915.476 where: short stacking energy: -358.780 Base-Backbone interact. energy: 3.988 local terms energy: -431.330704 where: bonds (distance) C4'-P energy: -128.358 bonds (distance) P-C4' energy: -81.090 flat angles C4'-P-C4' energy: -87.871 flat angles P-C4'-P energy: -52.683 tors. eta vs tors. theta energy: -81.328 Dist. restrs. and SS energy: 37.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -2283.997770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.997770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.773557 (E_RNA) where: Base-Base interactions energy: -1625.056 where: short stacking energy: -660.511 Base-Backbone interact. energy: -0.529 local terms energy: -669.187629 where: bonds (distance) C4'-P energy: -120.578 bonds (distance) P-C4' energy: -125.699 flat angles C4'-P-C4' energy: -142.851 flat angles P-C4'-P energy: -95.753 tors. eta vs tors. theta energy: -184.306 Dist. restrs. and SS energy: 10.776 (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: 330 Temperature: 0.950000 Total energy: -2176.331305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.331305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.217432 (E_RNA) where: Base-Base interactions energy: -1533.002 where: short stacking energy: -618.061 Base-Backbone interact. energy: 0.755 local terms energy: -665.970652 where: bonds (distance) C4'-P energy: -128.219 bonds (distance) P-C4' energy: -115.690 flat angles C4'-P-C4' energy: -139.934 flat angles P-C4'-P energy: -90.425 tors. eta vs tors. theta energy: -191.703 Dist. restrs. and SS energy: 21.886 (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: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -2122.468054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.468054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.485202 (E_RNA) where: Base-Base interactions energy: -1511.392 where: short stacking energy: -597.225 Base-Backbone interact. energy: -0.465 local terms energy: -626.628139 where: bonds (distance) C4'-P energy: -120.570 bonds (distance) P-C4' energy: -113.641 flat angles C4'-P-C4' energy: -134.209 flat angles P-C4'-P energy: -89.579 tors. eta vs tors. theta energy: -168.628 Dist. restrs. and SS energy: 16.017 (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: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -2073.852480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.852480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.260218 (E_RNA) where: Base-Base interactions energy: -1451.251 where: short stacking energy: -579.464 Base-Backbone interact. energy: -3.158 local terms energy: -638.851707 where: bonds (distance) C4'-P energy: -118.166 bonds (distance) P-C4' energy: -113.009 flat angles C4'-P-C4' energy: -134.982 flat angles P-C4'-P energy: -94.713 tors. eta vs tors. theta energy: -177.982 Dist. restrs. and SS energy: 19.408 (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: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1961.903674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.903674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.343656 (E_RNA) where: Base-Base interactions energy: -1408.753 where: short stacking energy: -550.114 Base-Backbone interact. energy: -1.718 local terms energy: -560.872632 where: bonds (distance) C4'-P energy: -87.402 bonds (distance) P-C4' energy: -113.411 flat angles C4'-P-C4' energy: -121.039 flat angles P-C4'-P energy: -86.972 tors. eta vs tors. theta energy: -152.049 Dist. restrs. and SS energy: 9.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1881.584570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.584570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.519120 (E_RNA) where: Base-Base interactions energy: -1312.568 where: short stacking energy: -551.610 Base-Backbone interact. energy: -0.745 local terms energy: -584.206041 where: bonds (distance) C4'-P energy: -105.944 bonds (distance) P-C4' energy: -99.064 flat angles C4'-P-C4' energy: -136.795 flat angles P-C4'-P energy: -80.061 tors. eta vs tors. theta energy: -162.342 Dist. restrs. and SS energy: 15.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1769.978819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.978819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.296132 (E_RNA) where: Base-Base interactions energy: -1221.921 where: short stacking energy: -495.171 Base-Backbone interact. energy: -1.200 local terms energy: -558.175016 where: bonds (distance) C4'-P energy: -109.760 bonds (distance) P-C4' energy: -109.528 flat angles C4'-P-C4' energy: -126.660 flat angles P-C4'-P energy: -67.011 tors. eta vs tors. theta energy: -145.217 Dist. restrs. and SS energy: 11.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1680.769620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.769620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.966318 (E_RNA) where: Base-Base interactions energy: -1194.517 where: short stacking energy: -479.300 Base-Backbone interact. energy: 0.289 local terms energy: -499.738382 where: bonds (distance) C4'-P energy: -96.336 bonds (distance) P-C4' energy: -92.408 flat angles C4'-P-C4' energy: -113.687 flat angles P-C4'-P energy: -70.775 tors. eta vs tors. theta energy: -126.533 Dist. restrs. and SS energy: 13.197 (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: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1536.787136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.787136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.018603 (E_RNA) where: Base-Base interactions energy: -1100.477 where: short stacking energy: -427.643 Base-Backbone interact. energy: 8.020 local terms energy: -475.561256 where: bonds (distance) C4'-P energy: -96.710 bonds (distance) P-C4' energy: -109.284 flat angles C4'-P-C4' energy: -84.017 flat angles P-C4'-P energy: -68.748 tors. eta vs tors. theta energy: -116.802 Dist. restrs. and SS energy: 31.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1342.946230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.946230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.928808 (E_RNA) where: Base-Base interactions energy: -957.238 where: short stacking energy: -395.847 Base-Backbone interact. energy: 3.401 local terms energy: -419.091507 where: bonds (distance) C4'-P energy: -92.533 bonds (distance) P-C4' energy: -79.585 flat angles C4'-P-C4' energy: -114.489 flat angles P-C4'-P energy: -54.817 tors. eta vs tors. theta energy: -77.667 Dist. restrs. and SS energy: 29.983 (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: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -2271.233779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.233779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.133562 (E_RNA) where: Base-Base interactions energy: -1605.546 where: short stacking energy: -646.468 Base-Backbone interact. energy: -4.137 local terms energy: -673.450324 where: bonds (distance) C4'-P energy: -125.611 bonds (distance) P-C4' energy: -128.077 flat angles C4'-P-C4' energy: -140.863 flat angles P-C4'-P energy: -89.143 tors. eta vs tors. theta energy: -189.756 Dist. restrs. and SS energy: 11.900 (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: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -2190.959198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.959198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.930702 (E_RNA) where: Base-Base interactions energy: -1553.403 where: short stacking energy: -607.441 Base-Backbone interact. energy: -2.452 local terms energy: -659.075390 where: bonds (distance) C4'-P energy: -121.915 bonds (distance) P-C4' energy: -117.463 flat angles C4'-P-C4' energy: -147.000 flat angles P-C4'-P energy: -90.792 tors. eta vs tors. theta energy: -181.907 Dist. restrs. and SS energy: 23.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -2117.153356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.153356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.475762 (E_RNA) where: Base-Base interactions energy: -1479.134 where: short stacking energy: -578.867 Base-Backbone interact. energy: -6.853 local terms energy: -645.488300 where: bonds (distance) C4'-P energy: -115.519 bonds (distance) P-C4' energy: -127.206 flat angles C4'-P-C4' energy: -139.187 flat angles P-C4'-P energy: -91.637 tors. eta vs tors. theta energy: -171.939 Dist. restrs. and SS energy: 14.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -2014.169470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.169470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.209068 (E_RNA) where: Base-Base interactions energy: -1431.237 where: short stacking energy: -582.797 Base-Backbone interact. energy: -2.731 local terms energy: -593.241458 where: bonds (distance) C4'-P energy: -115.169 bonds (distance) P-C4' energy: -111.236 flat angles C4'-P-C4' energy: -125.594 flat angles P-C4'-P energy: -84.644 tors. eta vs tors. theta energy: -156.598 Dist. restrs. and SS energy: 13.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -2009.736589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.736589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.573870 (E_RNA) where: Base-Base interactions energy: -1441.977 where: short stacking energy: -560.893 Base-Backbone interact. energy: 4.478 local terms energy: -586.075134 where: bonds (distance) C4'-P energy: -112.476 bonds (distance) P-C4' energy: -112.773 flat angles C4'-P-C4' energy: -123.208 flat angles P-C4'-P energy: -70.711 tors. eta vs tors. theta energy: -166.908 Dist. restrs. and SS energy: 13.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1855.463764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.463764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.700392 (E_RNA) where: Base-Base interactions energy: -1315.906 where: short stacking energy: -515.796 Base-Backbone interact. energy: 1.202 local terms energy: -556.996633 where: bonds (distance) C4'-P energy: -107.411 bonds (distance) P-C4' energy: -107.932 flat angles C4'-P-C4' energy: -117.144 flat angles P-C4'-P energy: -63.660 tors. eta vs tors. theta energy: -160.850 Dist. restrs. and SS energy: 16.237 (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: 331 Temperature: 1.200000 Total energy: -1815.163664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.163664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.817865 (E_RNA) where: Base-Base interactions energy: -1253.259 where: short stacking energy: -511.155 Base-Backbone interact. energy: 2.046 local terms energy: -576.605118 where: bonds (distance) C4'-P energy: -111.901 bonds (distance) P-C4' energy: -104.086 flat angles C4'-P-C4' energy: -131.456 flat angles P-C4'-P energy: -72.945 tors. eta vs tors. theta energy: -156.217 Dist. restrs. and SS energy: 12.654 (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: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1732.297143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.297143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.824377 (E_RNA) where: Base-Base interactions energy: -1203.519 where: short stacking energy: -495.172 Base-Backbone interact. energy: -4.173 local terms energy: -541.132164 where: bonds (distance) C4'-P energy: -105.942 bonds (distance) P-C4' energy: -118.846 flat angles C4'-P-C4' energy: -113.902 flat angles P-C4'-P energy: -74.509 tors. eta vs tors. theta energy: -127.933 Dist. restrs. and SS energy: 16.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1600.411668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.411668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.427294 (E_RNA) where: Base-Base interactions energy: -1125.174 where: short stacking energy: -458.615 Base-Backbone interact. energy: -4.573 local terms energy: -498.679932 where: bonds (distance) C4'-P energy: -80.575 bonds (distance) P-C4' energy: -115.332 flat angles C4'-P-C4' energy: -106.612 flat angles P-C4'-P energy: -62.111 tors. eta vs tors. theta energy: -134.050 Dist. restrs. and SS energy: 28.016 (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: 331 Temperature: 1.350000 Total energy: -1341.254254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.254254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.404169 (E_RNA) where: Base-Base interactions energy: -929.071 where: short stacking energy: -366.083 Base-Backbone interact. energy: -0.198 local terms energy: -434.134754 where: bonds (distance) C4'-P energy: -101.518 bonds (distance) P-C4' energy: -82.794 flat angles C4'-P-C4' energy: -123.133 flat angles P-C4'-P energy: -51.732 tors. eta vs tors. theta energy: -74.957 Dist. restrs. and SS energy: 22.150 (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: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -2244.280912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.280912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.917966 (E_RNA) where: Base-Base interactions energy: -1596.663 where: short stacking energy: -607.796 Base-Backbone interact. energy: -2.057 local terms energy: -656.198455 where: bonds (distance) C4'-P energy: -127.670 bonds (distance) P-C4' energy: -132.609 flat angles C4'-P-C4' energy: -142.165 flat angles P-C4'-P energy: -87.826 tors. eta vs tors. theta energy: -165.930 Dist. restrs. and SS energy: 10.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -2222.886090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.886090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.072592 (E_RNA) where: Base-Base interactions energy: -1599.632 where: short stacking energy: -632.088 Base-Backbone interact. energy: -4.241 local terms energy: -648.198934 where: bonds (distance) C4'-P energy: -112.174 bonds (distance) P-C4' energy: -119.956 flat angles C4'-P-C4' energy: -141.685 flat angles P-C4'-P energy: -86.237 tors. eta vs tors. theta energy: -188.147 Dist. restrs. and SS energy: 29.187 (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: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -2136.513264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.513264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.195363 (E_RNA) where: Base-Base interactions energy: -1509.142 where: short stacking energy: -621.342 Base-Backbone interact. energy: -0.993 local terms energy: -640.060663 where: bonds (distance) C4'-P energy: -113.571 bonds (distance) P-C4' energy: -111.634 flat angles C4'-P-C4' energy: -144.383 flat angles P-C4'-P energy: -79.691 tors. eta vs tors. theta energy: -190.783 Dist. restrs. and SS energy: 13.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -2000.464536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.464536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.918376 (E_RNA) where: Base-Base interactions energy: -1411.124 where: short stacking energy: -570.931 Base-Backbone interact. energy: 0.320 local terms energy: -604.114425 where: bonds (distance) C4'-P energy: -121.890 bonds (distance) P-C4' energy: -123.385 flat angles C4'-P-C4' energy: -118.578 flat angles P-C4'-P energy: -75.984 tors. eta vs tors. theta energy: -164.277 Dist. restrs. and SS energy: 14.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -2034.317852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.317852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.560821 (E_RNA) where: Base-Base interactions energy: -1464.265 where: short stacking energy: -575.271 Base-Backbone interact. energy: 6.170 local terms energy: -593.466448 where: bonds (distance) C4'-P energy: -116.776 bonds (distance) P-C4' energy: -103.901 flat angles C4'-P-C4' energy: -118.297 flat angles P-C4'-P energy: -91.213 tors. eta vs tors. theta energy: -163.279 Dist. restrs. and SS energy: 17.243 (S_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: -1860.310227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.310227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.607053 (E_RNA) where: Base-Base interactions energy: -1316.094 where: short stacking energy: -545.752 Base-Backbone interact. energy: 1.775 local terms energy: -559.288489 where: bonds (distance) C4'-P energy: -109.574 bonds (distance) P-C4' energy: -99.516 flat angles C4'-P-C4' energy: -125.264 flat angles P-C4'-P energy: -64.202 tors. eta vs tors. theta energy: -160.733 Dist. restrs. and SS energy: 13.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1766.870598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.870598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.610140 (E_RNA) where: Base-Base interactions energy: -1235.281 where: short stacking energy: -515.656 Base-Backbone interact. energy: -0.005 local terms energy: -548.323429 where: bonds (distance) C4'-P energy: -100.676 bonds (distance) P-C4' energy: -108.688 flat angles C4'-P-C4' energy: -118.270 flat angles P-C4'-P energy: -73.500 tors. eta vs tors. theta energy: -147.190 Dist. restrs. and SS energy: 16.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1702.633590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.633590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.922928 (E_RNA) where: Base-Base interactions energy: -1191.306 where: short stacking energy: -486.433 Base-Backbone interact. energy: -1.165 local terms energy: -537.451681 where: bonds (distance) C4'-P energy: -86.379 bonds (distance) P-C4' energy: -107.888 flat angles C4'-P-C4' energy: -121.507 flat angles P-C4'-P energy: -80.137 tors. eta vs tors. theta energy: -141.540 Dist. restrs. and SS energy: 27.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1472.621032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.621032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.917490 (E_RNA) where: Base-Base interactions energy: -1001.946 where: short stacking energy: -410.342 Base-Backbone interact. energy: 6.921 local terms energy: -493.892850 where: bonds (distance) C4'-P energy: -91.104 bonds (distance) P-C4' energy: -115.475 flat angles C4'-P-C4' energy: -129.921 flat angles P-C4'-P energy: -58.000 tors. eta vs tors. theta energy: -99.393 Dist. restrs. and SS energy: 16.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1304.544249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.544249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.489250 (E_RNA) where: Base-Base interactions energy: -903.941 where: short stacking energy: -369.721 Base-Backbone interact. energy: 2.886 local terms energy: -439.434305 where: bonds (distance) C4'-P energy: -73.031 bonds (distance) P-C4' energy: -89.140 flat angles C4'-P-C4' energy: -112.040 flat angles P-C4'-P energy: -71.789 tors. eta vs tors. theta energy: -93.434 Dist. restrs. and SS energy: 35.945 (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: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -2240.911098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.911098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.157658 (E_RNA) where: Base-Base interactions energy: -1580.367 where: short stacking energy: -619.444 Base-Backbone interact. energy: -1.859 local terms energy: -668.932437 where: bonds (distance) C4'-P energy: -117.484 bonds (distance) P-C4' energy: -128.073 flat angles C4'-P-C4' energy: -142.192 flat angles P-C4'-P energy: -99.703 tors. eta vs tors. theta energy: -181.480 Dist. restrs. and SS energy: 10.247 (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: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -2236.968555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.968555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.665660 (E_RNA) where: Base-Base interactions energy: -1609.506 where: short stacking energy: -643.186 Base-Backbone interact. energy: -1.309 local terms energy: -654.850168 where: bonds (distance) C4'-P energy: -109.563 bonds (distance) P-C4' energy: -126.753 flat angles C4'-P-C4' energy: -146.769 flat angles P-C4'-P energy: -90.747 tors. eta vs tors. theta energy: -181.019 Dist. restrs. and SS energy: 28.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -2134.373151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.373151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.330999 (E_RNA) where: Base-Base interactions energy: -1507.288 where: short stacking energy: -626.299 Base-Backbone interact. energy: -3.625 local terms energy: -635.417443 where: bonds (distance) C4'-P energy: -112.661 bonds (distance) P-C4' energy: -112.483 flat angles C4'-P-C4' energy: -144.129 flat angles P-C4'-P energy: -92.435 tors. eta vs tors. theta energy: -173.710 Dist. restrs. and SS energy: 11.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -2079.454282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.454282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.384318 (E_RNA) where: Base-Base interactions energy: -1469.939 where: short stacking energy: -567.417 Base-Backbone interact. energy: -2.691 local terms energy: -627.754405 where: bonds (distance) C4'-P energy: -117.938 bonds (distance) P-C4' energy: -101.090 flat angles C4'-P-C4' energy: -144.996 flat angles P-C4'-P energy: -87.643 tors. eta vs tors. theta energy: -176.087 Dist. restrs. and SS energy: 20.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1980.115805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.115805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.902796 (E_RNA) where: Base-Base interactions energy: -1381.496 where: short stacking energy: -568.439 Base-Backbone interact. energy: -2.038 local terms energy: -612.368443 where: bonds (distance) C4'-P energy: -110.109 bonds (distance) P-C4' energy: -108.475 flat angles C4'-P-C4' energy: -128.690 flat angles P-C4'-P energy: -91.101 tors. eta vs tors. theta energy: -173.993 Dist. restrs. and SS energy: 15.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1837.688106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.688106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.172719 (E_RNA) where: Base-Base interactions energy: -1309.902 where: short stacking energy: -538.565 Base-Backbone interact. energy: 2.074 local terms energy: -550.345344 where: bonds (distance) C4'-P energy: -94.970 bonds (distance) P-C4' energy: -110.013 flat angles C4'-P-C4' energy: -123.447 flat angles P-C4'-P energy: -75.613 tors. eta vs tors. theta energy: -146.302 Dist. restrs. and SS energy: 20.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1773.224502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.224502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.010244 (E_RNA) where: Base-Base interactions energy: -1228.124 where: short stacking energy: -502.658 Base-Backbone interact. energy: -2.504 local terms energy: -558.382845 where: bonds (distance) C4'-P energy: -111.274 bonds (distance) P-C4' energy: -101.300 flat angles C4'-P-C4' energy: -109.051 flat angles P-C4'-P energy: -90.337 tors. eta vs tors. theta energy: -146.421 Dist. restrs. and SS energy: 15.786 (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: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1673.255577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.255577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.462604 (E_RNA) where: Base-Base interactions energy: -1176.358 where: short stacking energy: -483.919 Base-Backbone interact. energy: -3.069 local terms energy: -512.035830 where: bonds (distance) C4'-P energy: -95.778 bonds (distance) P-C4' energy: -100.782 flat angles C4'-P-C4' energy: -111.391 flat angles P-C4'-P energy: -74.914 tors. eta vs tors. theta energy: -129.171 Dist. restrs. and SS energy: 18.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1467.648348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.648348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.177506 (E_RNA) where: Base-Base interactions energy: -1023.408 where: short stacking energy: -413.718 Base-Backbone interact. energy: -1.376 local terms energy: -468.393329 where: bonds (distance) C4'-P energy: -110.362 bonds (distance) P-C4' energy: -101.691 flat angles C4'-P-C4' energy: -100.141 flat angles P-C4'-P energy: -60.769 tors. eta vs tors. theta energy: -95.430 Dist. restrs. and SS energy: 25.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1309.827344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.827344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.995345 (E_RNA) where: Base-Base interactions energy: -915.451 where: short stacking energy: -373.114 Base-Backbone interact. energy: -2.981 local terms energy: -436.563572 where: bonds (distance) C4'-P energy: -92.095 bonds (distance) P-C4' energy: -107.684 flat angles C4'-P-C4' energy: -98.332 flat angles P-C4'-P energy: -54.990 tors. eta vs tors. theta energy: -83.462 Dist. restrs. and SS energy: 45.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -2238.267733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.267733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.763393 (E_RNA) where: Base-Base interactions energy: -1582.992 where: short stacking energy: -635.920 Base-Backbone interact. energy: -1.609 local terms energy: -681.161788 where: bonds (distance) C4'-P energy: -118.331 bonds (distance) P-C4' energy: -133.932 flat angles C4'-P-C4' energy: -140.138 flat angles P-C4'-P energy: -92.445 tors. eta vs tors. theta energy: -196.317 Dist. restrs. and SS energy: 27.496 (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: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -2202.456873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.456873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.356495 (E_RNA) where: Base-Base interactions energy: -1558.797 where: short stacking energy: -645.113 Base-Backbone interact. energy: -1.599 local terms energy: -652.960204 where: bonds (distance) C4'-P energy: -118.334 bonds (distance) P-C4' energy: -126.412 flat angles C4'-P-C4' energy: -134.274 flat angles P-C4'-P energy: -87.893 tors. eta vs tors. theta energy: -186.047 Dist. restrs. and SS energy: 10.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -2121.204286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.204286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.183725 (E_RNA) where: Base-Base interactions energy: -1496.677 where: short stacking energy: -600.486 Base-Backbone interact. energy: 4.842 local terms energy: -642.348944 where: bonds (distance) C4'-P energy: -117.670 bonds (distance) P-C4' energy: -105.262 flat angles C4'-P-C4' energy: -143.614 flat angles P-C4'-P energy: -98.702 tors. eta vs tors. theta energy: -177.102 Dist. restrs. and SS energy: 12.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -2084.533553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.533553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.514857 (E_RNA) where: Base-Base interactions energy: -1486.361 where: short stacking energy: -601.643 Base-Backbone interact. energy: -1.911 local terms energy: -615.242146 where: bonds (distance) C4'-P energy: -106.555 bonds (distance) P-C4' energy: -111.010 flat angles C4'-P-C4' energy: -141.409 flat angles P-C4'-P energy: -79.862 tors. eta vs tors. theta energy: -176.406 Dist. restrs. and SS energy: 18.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -2019.581587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.581587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.562350 (E_RNA) where: Base-Base interactions energy: -1420.733 where: short stacking energy: -569.556 Base-Backbone interact. energy: -0.871 local terms energy: -608.957924 where: bonds (distance) C4'-P energy: -108.175 bonds (distance) P-C4' energy: -120.016 flat angles C4'-P-C4' energy: -129.661 flat angles P-C4'-P energy: -86.430 tors. eta vs tors. theta energy: -164.675 Dist. restrs. and SS energy: 10.981 (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: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1900.183297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.183297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.440854 (E_RNA) where: Base-Base interactions energy: -1307.920 where: short stacking energy: -545.014 Base-Backbone interact. energy: 0.201 local terms energy: -605.722337 where: bonds (distance) C4'-P energy: -109.726 bonds (distance) P-C4' energy: -125.266 flat angles C4'-P-C4' energy: -130.204 flat angles P-C4'-P energy: -69.619 tors. eta vs tors. theta energy: -170.907 Dist. restrs. and SS energy: 13.258 (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: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1743.650710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.650710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.064281 (E_RNA) where: Base-Base interactions energy: -1239.395 where: short stacking energy: -489.641 Base-Backbone interact. energy: -1.408 local terms energy: -514.261229 where: bonds (distance) C4'-P energy: -96.527 bonds (distance) P-C4' energy: -103.882 flat angles C4'-P-C4' energy: -104.837 flat angles P-C4'-P energy: -61.812 tors. eta vs tors. theta energy: -147.202 Dist. restrs. and SS energy: 11.414 (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: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1683.241227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.241227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.945342 (E_RNA) where: Base-Base interactions energy: -1193.167 where: short stacking energy: -475.645 Base-Backbone interact. energy: -2.332 local terms energy: -507.445818 where: bonds (distance) C4'-P energy: -91.421 bonds (distance) P-C4' energy: -90.454 flat angles C4'-P-C4' energy: -124.327 flat angles P-C4'-P energy: -68.969 tors. eta vs tors. theta energy: -132.275 Dist. restrs. and SS energy: 19.704 (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: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1523.335459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.335459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.708904 (E_RNA) where: Base-Base interactions energy: -1077.123 where: short stacking energy: -426.879 Base-Backbone interact. energy: 1.271 local terms energy: -468.857446 where: bonds (distance) C4'-P energy: -87.889 bonds (distance) P-C4' energy: -97.315 flat angles C4'-P-C4' energy: -125.236 flat angles P-C4'-P energy: -53.414 tors. eta vs tors. theta energy: -105.003 Dist. restrs. and SS energy: 21.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1280.347523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.347523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.876687 (E_RNA) where: Base-Base interactions energy: -911.284 where: short stacking energy: -349.433 Base-Backbone interact. energy: -2.905 local terms energy: -391.687318 where: bonds (distance) C4'-P energy: -81.778 bonds (distance) P-C4' energy: -102.827 flat angles C4'-P-C4' energy: -80.693 flat angles P-C4'-P energy: -63.937 tors. eta vs tors. theta energy: -62.453 Dist. restrs. and SS energy: 25.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -2264.082216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.082216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.679321 (E_RNA) where: Base-Base interactions energy: -1593.500 where: short stacking energy: -655.521 Base-Backbone interact. energy: -3.992 local terms energy: -693.187661 where: bonds (distance) C4'-P energy: -129.957 bonds (distance) P-C4' energy: -125.958 flat angles C4'-P-C4' energy: -152.580 flat angles P-C4'-P energy: -92.299 tors. eta vs tors. theta energy: -192.394 Dist. restrs. and SS energy: 26.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -2205.105960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.105960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.842057 (E_RNA) where: Base-Base interactions energy: -1575.712 where: short stacking energy: -621.173 Base-Backbone interact. energy: 0.599 local terms energy: -638.729265 where: bonds (distance) C4'-P energy: -117.405 bonds (distance) P-C4' energy: -100.910 flat angles C4'-P-C4' energy: -141.762 flat angles P-C4'-P energy: -96.671 tors. eta vs tors. theta energy: -181.981 Dist. restrs. and SS energy: 8.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -2114.378921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.378921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.451416 (E_RNA) where: Base-Base interactions energy: -1496.083 where: short stacking energy: -617.114 Base-Backbone interact. energy: 1.347 local terms energy: -634.715983 where: bonds (distance) C4'-P energy: -134.075 bonds (distance) P-C4' energy: -114.314 flat angles C4'-P-C4' energy: -130.321 flat angles P-C4'-P energy: -76.980 tors. eta vs tors. theta energy: -179.027 Dist. restrs. and SS energy: 15.072 (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: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -2095.888586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.888586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.039726 (E_RNA) where: Base-Base interactions energy: -1491.286 where: short stacking energy: -580.999 Base-Backbone interact. energy: -2.804 local terms energy: -619.949645 where: bonds (distance) C4'-P energy: -109.776 bonds (distance) P-C4' energy: -128.757 flat angles C4'-P-C4' energy: -134.691 flat angles P-C4'-P energy: -71.139 tors. eta vs tors. theta energy: -175.587 Dist. restrs. and SS energy: 18.151 (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: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1984.048380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.048380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.601179 (E_RNA) where: Base-Base interactions energy: -1388.553 where: short stacking energy: -568.212 Base-Backbone interact. energy: -0.466 local terms energy: -609.582725 where: bonds (distance) C4'-P energy: -110.500 bonds (distance) P-C4' energy: -118.611 flat angles C4'-P-C4' energy: -140.225 flat angles P-C4'-P energy: -78.283 tors. eta vs tors. theta energy: -161.965 Dist. restrs. and SS energy: 14.553 (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: 335 Temperature: 1.150000 Total energy: -1865.482465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.482465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.928106 (E_RNA) where: Base-Base interactions energy: -1315.125 where: short stacking energy: -532.596 Base-Backbone interact. energy: 2.624 local terms energy: -565.426724 where: bonds (distance) C4'-P energy: -103.358 bonds (distance) P-C4' energy: -118.858 flat angles C4'-P-C4' energy: -116.387 flat angles P-C4'-P energy: -76.371 tors. eta vs tors. theta energy: -150.453 Dist. restrs. and SS energy: 12.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1769.252111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.252111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.057991 (E_RNA) where: Base-Base interactions energy: -1242.429 where: short stacking energy: -500.444 Base-Backbone interact. energy: 4.824 local terms energy: -544.452992 where: bonds (distance) C4'-P energy: -108.605 bonds (distance) P-C4' energy: -103.834 flat angles C4'-P-C4' energy: -117.658 flat angles P-C4'-P energy: -76.698 tors. eta vs tors. theta energy: -137.659 Dist. restrs. and SS energy: 12.806 (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: 335 Temperature: 1.250000 Total energy: -1642.061129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.061129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.438978 (E_RNA) where: Base-Base interactions energy: -1143.706 where: short stacking energy: -466.389 Base-Backbone interact. energy: 2.059 local terms energy: -517.792308 where: bonds (distance) C4'-P energy: -112.909 bonds (distance) P-C4' energy: -98.920 flat angles C4'-P-C4' energy: -109.937 flat angles P-C4'-P energy: -62.533 tors. eta vs tors. theta energy: -133.494 Dist. restrs. and SS energy: 17.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1438.942924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.942924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.461893 (E_RNA) where: Base-Base interactions energy: -999.132 where: short stacking energy: -408.214 Base-Backbone interact. energy: -1.713 local terms energy: -464.616881 where: bonds (distance) C4'-P energy: -93.632 bonds (distance) P-C4' energy: -98.200 flat angles C4'-P-C4' energy: -101.949 flat angles P-C4'-P energy: -60.094 tors. eta vs tors. theta energy: -110.743 Dist. restrs. and SS energy: 26.519 (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: 335 Temperature: 1.350000 Total energy: -1272.206970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.206970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.093632 (E_RNA) where: Base-Base interactions energy: -940.200 where: short stacking energy: -372.299 Base-Backbone interact. energy: 5.063 local terms energy: -386.956055 where: bonds (distance) C4'-P energy: -90.302 bonds (distance) P-C4' energy: -80.858 flat angles C4'-P-C4' energy: -92.730 flat angles P-C4'-P energy: -54.209 tors. eta vs tors. theta energy: -68.857 Dist. restrs. and SS energy: 49.887 (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: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -2285.957013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.957013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.090264 (E_RNA) where: Base-Base interactions energy: -1614.944 where: short stacking energy: -665.437 Base-Backbone interact. energy: -0.213 local terms energy: -695.933038 where: bonds (distance) C4'-P energy: -135.833 bonds (distance) P-C4' energy: -118.048 flat angles C4'-P-C4' energy: -147.690 flat angles P-C4'-P energy: -97.393 tors. eta vs tors. theta energy: -196.970 Dist. restrs. and SS energy: 25.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -2191.073711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.073711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.032418 (E_RNA) where: Base-Base interactions energy: -1555.258 where: short stacking energy: -621.559 Base-Backbone interact. energy: -0.891 local terms energy: -646.883493 where: bonds (distance) C4'-P energy: -116.303 bonds (distance) P-C4' energy: -123.156 flat angles C4'-P-C4' energy: -133.870 flat angles P-C4'-P energy: -93.039 tors. eta vs tors. theta energy: -180.515 Dist. restrs. and SS energy: 11.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -2111.687054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.687054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.951086 (E_RNA) where: Base-Base interactions energy: -1522.222 where: short stacking energy: -598.567 Base-Backbone interact. energy: -5.742 local terms energy: -605.986524 where: bonds (distance) C4'-P energy: -114.345 bonds (distance) P-C4' energy: -103.065 flat angles C4'-P-C4' energy: -130.757 flat angles P-C4'-P energy: -75.345 tors. eta vs tors. theta energy: -182.475 Dist. restrs. and SS energy: 22.264 (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: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -2054.308602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.308602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.521955 (E_RNA) where: Base-Base interactions energy: -1427.840 where: short stacking energy: -566.367 Base-Backbone interact. energy: -4.042 local terms energy: -635.640069 where: bonds (distance) C4'-P energy: -128.127 bonds (distance) P-C4' energy: -115.676 flat angles C4'-P-C4' energy: -116.343 flat angles P-C4'-P energy: -99.484 tors. eta vs tors. theta energy: -176.009 Dist. restrs. and SS energy: 13.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1995.642146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.642146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.304792 (E_RNA) where: Base-Base interactions energy: -1405.346 where: short stacking energy: -590.622 Base-Backbone interact. energy: -4.607 local terms energy: -603.352238 where: bonds (distance) C4'-P energy: -126.843 bonds (distance) P-C4' energy: -114.353 flat angles C4'-P-C4' energy: -135.108 flat angles P-C4'-P energy: -62.082 tors. eta vs tors. theta energy: -164.966 Dist. restrs. and SS energy: 17.663 (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: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1828.894873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.894873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.544219 (E_RNA) where: Base-Base interactions energy: -1257.047 where: short stacking energy: -508.696 Base-Backbone interact. energy: -4.387 local terms energy: -583.109838 where: bonds (distance) C4'-P energy: -101.548 bonds (distance) P-C4' energy: -110.067 flat angles C4'-P-C4' energy: -135.048 flat angles P-C4'-P energy: -77.566 tors. eta vs tors. theta energy: -158.881 Dist. restrs. and SS energy: 15.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1786.468528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.468528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.725448 (E_RNA) where: Base-Base interactions energy: -1244.417 where: short stacking energy: -506.214 Base-Backbone interact. energy: 0.025 local terms energy: -555.332754 where: bonds (distance) C4'-P energy: -105.835 bonds (distance) P-C4' energy: -125.860 flat angles C4'-P-C4' energy: -113.492 flat angles P-C4'-P energy: -80.832 tors. eta vs tors. theta energy: -129.314 Dist. restrs. and SS energy: 13.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1633.454681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.454681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.804278 (E_RNA) where: Base-Base interactions energy: -1153.061 where: short stacking energy: -451.668 Base-Backbone interact. energy: 1.537 local terms energy: -502.280519 where: bonds (distance) C4'-P energy: -117.781 bonds (distance) P-C4' energy: -114.331 flat angles C4'-P-C4' energy: -96.706 flat angles P-C4'-P energy: -75.433 tors. eta vs tors. theta energy: -98.028 Dist. restrs. and SS energy: 20.350 (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: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1507.697639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.697639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.048116 (E_RNA) where: Base-Base interactions energy: -1046.974 where: short stacking energy: -422.963 Base-Backbone interact. energy: 0.512 local terms energy: -486.585540 where: bonds (distance) C4'-P energy: -85.722 bonds (distance) P-C4' energy: -106.236 flat angles C4'-P-C4' energy: -123.113 flat angles P-C4'-P energy: -62.104 tors. eta vs tors. theta energy: -109.410 Dist. restrs. and SS energy: 25.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1332.042049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.042049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.826041 (E_RNA) where: Base-Base interactions energy: -944.390 where: short stacking energy: -355.563 Base-Backbone interact. energy: -1.611 local terms energy: -414.825201 where: bonds (distance) C4'-P energy: -88.630 bonds (distance) P-C4' energy: -101.522 flat angles C4'-P-C4' energy: -87.269 flat angles P-C4'-P energy: -58.237 tors. eta vs tors. theta energy: -79.166 Dist. restrs. and SS energy: 28.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -2254.429810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.429810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.198762 (E_RNA) where: Base-Base interactions energy: -1600.338 where: short stacking energy: -650.257 Base-Backbone interact. energy: -2.072 local terms energy: -676.789444 where: bonds (distance) C4'-P energy: -117.542 bonds (distance) P-C4' energy: -131.767 flat angles C4'-P-C4' energy: -140.111 flat angles P-C4'-P energy: -95.639 tors. eta vs tors. theta energy: -191.730 Dist. restrs. and SS energy: 24.769 (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: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -2186.835612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.835612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.522832 (E_RNA) where: Base-Base interactions energy: -1543.917 where: short stacking energy: -624.434 Base-Backbone interact. energy: 3.085 local terms energy: -656.691113 where: bonds (distance) C4'-P energy: -116.473 bonds (distance) P-C4' energy: -126.376 flat angles C4'-P-C4' energy: -136.400 flat angles P-C4'-P energy: -104.691 tors. eta vs tors. theta energy: -172.751 Dist. restrs. and SS energy: 10.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -2113.370565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.370565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.737633 (E_RNA) where: Base-Base interactions energy: -1485.805 where: short stacking energy: -577.193 Base-Backbone interact. energy: -1.930 local terms energy: -644.002830 where: bonds (distance) C4'-P energy: -126.309 bonds (distance) P-C4' energy: -126.468 flat angles C4'-P-C4' energy: -133.406 flat angles P-C4'-P energy: -89.776 tors. eta vs tors. theta energy: -168.044 Dist. restrs. and SS energy: 18.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -2059.745096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.745096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.889150 (E_RNA) where: Base-Base interactions energy: -1446.100 where: short stacking energy: -584.035 Base-Backbone interact. energy: -3.152 local terms energy: -623.636370 where: bonds (distance) C4'-P energy: -114.223 bonds (distance) P-C4' energy: -127.574 flat angles C4'-P-C4' energy: -132.473 flat angles P-C4'-P energy: -77.657 tors. eta vs tors. theta energy: -171.710 Dist. restrs. and SS energy: 13.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1979.699316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.699316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.673324 (E_RNA) where: Base-Base interactions energy: -1377.460 where: short stacking energy: -541.394 Base-Backbone interact. energy: 0.716 local terms energy: -618.929012 where: bonds (distance) C4'-P energy: -115.033 bonds (distance) P-C4' energy: -119.761 flat angles C4'-P-C4' energy: -135.349 flat angles P-C4'-P energy: -94.822 tors. eta vs tors. theta energy: -153.963 Dist. restrs. and SS energy: 15.974 (S_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: -1801.744240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.744240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.651809 (E_RNA) where: Base-Base interactions energy: -1261.747 where: short stacking energy: -501.705 Base-Backbone interact. energy: -2.412 local terms energy: -549.493158 where: bonds (distance) C4'-P energy: -104.605 bonds (distance) P-C4' energy: -100.845 flat angles C4'-P-C4' energy: -119.853 flat angles P-C4'-P energy: -80.286 tors. eta vs tors. theta energy: -143.903 Dist. restrs. and SS energy: 11.908 (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: 337 Temperature: 1.200000 Total energy: -1766.376737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.376737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.892031 (E_RNA) where: Base-Base interactions energy: -1211.546 where: short stacking energy: -505.504 Base-Backbone interact. energy: 3.956 local terms energy: -572.302261 where: bonds (distance) C4'-P energy: -104.224 bonds (distance) P-C4' energy: -121.049 flat angles C4'-P-C4' energy: -128.624 flat angles P-C4'-P energy: -84.417 tors. eta vs tors. theta energy: -133.988 Dist. restrs. and SS energy: 13.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1667.362055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.362055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.220325 (E_RNA) where: Base-Base interactions energy: -1188.134 where: short stacking energy: -462.416 Base-Backbone interact. energy: 4.152 local terms energy: -495.238627 where: bonds (distance) C4'-P energy: -98.898 bonds (distance) P-C4' energy: -109.408 flat angles C4'-P-C4' energy: -109.970 flat angles P-C4'-P energy: -57.053 tors. eta vs tors. theta energy: -119.909 Dist. restrs. and SS energy: 11.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1527.997988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.997988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.296452 (E_RNA) where: Base-Base interactions energy: -1068.532 where: short stacking energy: -458.787 Base-Backbone interact. energy: 4.786 local terms energy: -493.549942 where: bonds (distance) C4'-P energy: -99.896 bonds (distance) P-C4' energy: -90.544 flat angles C4'-P-C4' energy: -126.725 flat angles P-C4'-P energy: -58.321 tors. eta vs tors. theta energy: -118.064 Dist. restrs. and SS energy: 29.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1298.182587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.182587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.057188 (E_RNA) where: Base-Base interactions energy: -910.452 where: short stacking energy: -355.430 Base-Backbone interact. energy: -1.785 local terms energy: -424.820669 where: bonds (distance) C4'-P energy: -88.482 bonds (distance) P-C4' energy: -106.511 flat angles C4'-P-C4' energy: -92.577 flat angles P-C4'-P energy: -64.535 tors. eta vs tors. theta energy: -72.717 Dist. restrs. and SS energy: 38.875 (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: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -2263.592089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.592089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.970597 (E_RNA) where: Base-Base interactions energy: -1594.401 where: short stacking energy: -635.544 Base-Backbone interact. energy: 2.545 local terms energy: -682.114366 where: bonds (distance) C4'-P energy: -134.133 bonds (distance) P-C4' energy: -123.430 flat angles C4'-P-C4' energy: -138.938 flat angles P-C4'-P energy: -103.386 tors. eta vs tors. theta energy: -182.226 Dist. restrs. and SS energy: 10.379 (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: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -2211.678301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.678301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.564623 (E_RNA) where: Base-Base interactions energy: -1543.716 where: short stacking energy: -607.238 Base-Backbone interact. energy: -3.339 local terms energy: -694.509793 where: bonds (distance) C4'-P energy: -111.621 bonds (distance) P-C4' energy: -125.431 flat angles C4'-P-C4' energy: -150.948 flat angles P-C4'-P energy: -108.837 tors. eta vs tors. theta energy: -197.673 Dist. restrs. and SS energy: 29.886 (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: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -2190.973706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.973706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.291590 (E_RNA) where: Base-Base interactions energy: -1560.443 where: short stacking energy: -632.817 Base-Backbone interact. energy: 0.625 local terms energy: -650.473705 where: bonds (distance) C4'-P energy: -127.142 bonds (distance) P-C4' energy: -109.854 flat angles C4'-P-C4' energy: -143.363 flat angles P-C4'-P energy: -91.704 tors. eta vs tors. theta energy: -178.411 Dist. restrs. and SS energy: 19.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -2067.275765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.275765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.026808 (E_RNA) where: Base-Base interactions energy: -1459.558 where: short stacking energy: -606.237 Base-Backbone interact. energy: -2.225 local terms energy: -621.243041 where: bonds (distance) C4'-P energy: -114.223 bonds (distance) P-C4' energy: -111.324 flat angles C4'-P-C4' energy: -126.786 flat angles P-C4'-P energy: -94.904 tors. eta vs tors. theta energy: -174.006 Dist. restrs. and SS energy: 15.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1928.732915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.732915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.913081 (E_RNA) where: Base-Base interactions energy: -1356.967 where: short stacking energy: -543.884 Base-Backbone interact. energy: -0.892 local terms energy: -582.054323 where: bonds (distance) C4'-P energy: -106.355 bonds (distance) P-C4' energy: -106.326 flat angles C4'-P-C4' energy: -141.787 flat angles P-C4'-P energy: -80.203 tors. eta vs tors. theta energy: -147.383 Dist. restrs. and SS energy: 11.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1868.142653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.142653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.235818 (E_RNA) where: Base-Base interactions energy: -1320.558 where: short stacking energy: -524.865 Base-Backbone interact. energy: -4.242 local terms energy: -552.436408 where: bonds (distance) C4'-P energy: -112.053 bonds (distance) P-C4' energy: -88.825 flat angles C4'-P-C4' energy: -128.653 flat angles P-C4'-P energy: -74.827 tors. eta vs tors. theta energy: -148.078 Dist. restrs. and SS energy: 9.093 (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: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1749.743212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.743212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.556088 (E_RNA) where: Base-Base interactions energy: -1223.003 where: short stacking energy: -511.607 Base-Backbone interact. energy: -2.432 local terms energy: -539.121303 where: bonds (distance) C4'-P energy: -91.081 bonds (distance) P-C4' energy: -107.765 flat angles C4'-P-C4' energy: -119.782 flat angles P-C4'-P energy: -86.224 tors. eta vs tors. theta energy: -134.268 Dist. restrs. and SS energy: 14.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1649.626978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.626978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.695110 (E_RNA) where: Base-Base interactions energy: -1168.527 where: short stacking energy: -474.374 Base-Backbone interact. energy: -2.193 local terms energy: -503.974640 where: bonds (distance) C4'-P energy: -112.968 bonds (distance) P-C4' energy: -74.276 flat angles C4'-P-C4' energy: -122.692 flat angles P-C4'-P energy: -78.740 tors. eta vs tors. theta energy: -115.298 Dist. restrs. and SS energy: 25.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1547.322869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.322869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.532817 (E_RNA) where: Base-Base interactions energy: -1066.927 where: short stacking energy: -449.636 Base-Backbone interact. energy: -0.887 local terms energy: -502.718207 where: bonds (distance) C4'-P energy: -105.060 bonds (distance) P-C4' energy: -96.843 flat angles C4'-P-C4' energy: -116.614 flat angles P-C4'-P energy: -66.113 tors. eta vs tors. theta energy: -118.089 Dist. restrs. and SS energy: 23.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1331.340781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.340781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.416832 (E_RNA) where: Base-Base interactions energy: -934.473 where: short stacking energy: -377.780 Base-Backbone interact. energy: 10.924 local terms energy: -427.867441 where: bonds (distance) C4'-P energy: -85.003 bonds (distance) P-C4' energy: -109.920 flat angles C4'-P-C4' energy: -98.702 flat angles P-C4'-P energy: -55.384 tors. eta vs tors. theta energy: -78.858 Dist. restrs. and SS energy: 20.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -2232.178066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.178066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.381536 (E_RNA) where: Base-Base interactions energy: -1571.890 where: short stacking energy: -627.572 Base-Backbone interact. energy: -0.491 local terms energy: -670.000290 where: bonds (distance) C4'-P energy: -121.423 bonds (distance) P-C4' energy: -130.743 flat angles C4'-P-C4' energy: -146.261 flat angles P-C4'-P energy: -99.795 tors. eta vs tors. theta energy: -171.778 Dist. restrs. and SS energy: 10.203 (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: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -2194.914431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.914431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.895180 (E_RNA) where: Base-Base interactions energy: -1556.525 where: short stacking energy: -627.419 Base-Backbone interact. energy: -3.214 local terms energy: -666.156058 where: bonds (distance) C4'-P energy: -107.762 bonds (distance) P-C4' energy: -120.994 flat angles C4'-P-C4' energy: -143.319 flat angles P-C4'-P energy: -98.822 tors. eta vs tors. theta energy: -195.259 Dist. restrs. and SS energy: 30.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -2168.904012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.904012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.598309 (E_RNA) where: Base-Base interactions energy: -1555.220 where: short stacking energy: -624.448 Base-Backbone interact. energy: 4.848 local terms energy: -636.226566 where: bonds (distance) C4'-P energy: -116.567 bonds (distance) P-C4' energy: -113.330 flat angles C4'-P-C4' energy: -137.879 flat angles P-C4'-P energy: -89.216 tors. eta vs tors. theta energy: -179.233 Dist. restrs. and SS energy: 17.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -2021.455218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.455218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.679421 (E_RNA) where: Base-Base interactions energy: -1437.125 where: short stacking energy: -573.908 Base-Backbone interact. energy: 1.011 local terms energy: -605.565728 where: bonds (distance) C4'-P energy: -112.634 bonds (distance) P-C4' energy: -113.416 flat angles C4'-P-C4' energy: -127.643 flat angles P-C4'-P energy: -84.406 tors. eta vs tors. theta energy: -167.466 Dist. restrs. and SS energy: 20.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1920.130837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.130837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.376226 (E_RNA) where: Base-Base interactions energy: -1377.282 where: short stacking energy: -546.145 Base-Backbone interact. energy: 1.100 local terms energy: -559.194331 where: bonds (distance) C4'-P energy: -102.521 bonds (distance) P-C4' energy: -113.296 flat angles C4'-P-C4' energy: -116.724 flat angles P-C4'-P energy: -77.213 tors. eta vs tors. theta energy: -149.440 Dist. restrs. and SS energy: 15.245 (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: 339 Temperature: 1.150000 Total energy: -1868.580678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.580678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.350587 (E_RNA) where: Base-Base interactions energy: -1297.889 where: short stacking energy: -541.292 Base-Backbone interact. energy: -3.351 local terms energy: -576.110766 where: bonds (distance) C4'-P energy: -114.254 bonds (distance) P-C4' energy: -115.989 flat angles C4'-P-C4' energy: -128.210 flat angles P-C4'-P energy: -67.818 tors. eta vs tors. theta energy: -149.839 Dist. restrs. and SS energy: 8.770 (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: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1718.795387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.795387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.494023 (E_RNA) where: Base-Base interactions energy: -1210.007 where: short stacking energy: -480.582 Base-Backbone interact. energy: -3.753 local terms energy: -517.733520 where: bonds (distance) C4'-P energy: -77.528 bonds (distance) P-C4' energy: -109.289 flat angles C4'-P-C4' energy: -120.410 flat angles P-C4'-P energy: -76.235 tors. eta vs tors. theta energy: -134.272 Dist. restrs. and SS energy: 12.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1632.609985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.609985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.945995 (E_RNA) where: Base-Base interactions energy: -1180.693 where: short stacking energy: -470.379 Base-Backbone interact. energy: -3.282 local terms energy: -468.971085 where: bonds (distance) C4'-P energy: -95.759 bonds (distance) P-C4' energy: -88.835 flat angles C4'-P-C4' energy: -108.334 flat angles P-C4'-P energy: -63.386 tors. eta vs tors. theta energy: -112.658 Dist. restrs. and SS energy: 20.336 (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: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1550.524197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.524197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.461471 (E_RNA) where: Base-Base interactions energy: -1096.724 where: short stacking energy: -434.110 Base-Backbone interact. energy: 0.366 local terms energy: -484.103557 where: bonds (distance) C4'-P energy: -96.572 bonds (distance) P-C4' energy: -101.831 flat angles C4'-P-C4' energy: -108.780 flat angles P-C4'-P energy: -65.644 tors. eta vs tors. theta energy: -111.276 Dist. restrs. and SS energy: 29.937 (S_DIST_RNA) chem. 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: -1350.002832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.002832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.254847 (E_RNA) where: Base-Base interactions energy: -960.847 where: short stacking energy: -346.487 Base-Backbone interact. energy: 0.912 local terms energy: -408.319402 where: bonds (distance) C4'-P energy: -102.553 bonds (distance) P-C4' energy: -83.533 flat angles C4'-P-C4' energy: -90.363 flat angles P-C4'-P energy: -43.935 tors. eta vs tors. theta energy: -87.935 Dist. restrs. and SS energy: 18.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -2225.516424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.516424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.524761 (E_RNA) where: Base-Base interactions energy: -1561.863 where: short stacking energy: -618.814 Base-Backbone interact. energy: -3.675 local terms energy: -670.986754 where: bonds (distance) C4'-P energy: -127.334 bonds (distance) P-C4' energy: -129.001 flat angles C4'-P-C4' energy: -143.740 flat angles P-C4'-P energy: -87.671 tors. eta vs tors. theta energy: -183.240 Dist. restrs. and SS energy: 11.008 (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: 340 Temperature: 0.950000 Total energy: -2208.492944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.492944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.664310 (E_RNA) where: Base-Base interactions energy: -1545.612 where: short stacking energy: -645.206 Base-Backbone interact. energy: -1.272 local terms energy: -690.780778 where: bonds (distance) C4'-P energy: -130.031 bonds (distance) P-C4' energy: -129.045 flat angles C4'-P-C4' energy: -144.621 flat angles P-C4'-P energy: -86.000 tors. eta vs tors. theta energy: -201.084 Dist. restrs. and SS energy: 29.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -2164.650039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.650039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.746211 (E_RNA) where: Base-Base interactions energy: -1533.978 where: short stacking energy: -630.421 Base-Backbone interact. energy: -1.477 local terms energy: -649.290872 where: bonds (distance) C4'-P energy: -117.731 bonds (distance) P-C4' energy: -112.918 flat angles C4'-P-C4' energy: -132.844 flat angles P-C4'-P energy: -100.630 tors. eta vs tors. theta energy: -185.167 Dist. restrs. and SS energy: 20.096 (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: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -2025.437437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.437437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.265980 (E_RNA) where: Base-Base interactions energy: -1415.411 where: short stacking energy: -590.069 Base-Backbone interact. energy: -3.947 local terms energy: -619.907870 where: bonds (distance) C4'-P energy: -127.399 bonds (distance) P-C4' energy: -105.194 flat angles C4'-P-C4' energy: -144.434 flat angles P-C4'-P energy: -77.306 tors. eta vs tors. theta energy: -165.575 Dist. restrs. and SS energy: 13.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1954.440633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.440633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.973215 (E_RNA) where: Base-Base interactions energy: -1383.824 where: short stacking energy: -568.970 Base-Backbone interact. energy: -1.952 local terms energy: -583.197031 where: bonds (distance) C4'-P energy: -113.105 bonds (distance) P-C4' energy: -112.393 flat angles C4'-P-C4' energy: -131.916 flat angles P-C4'-P energy: -68.359 tors. eta vs tors. theta energy: -157.424 Dist. restrs. and SS energy: 14.533 (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: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1931.914904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.914904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.631159 (E_RNA) where: Base-Base interactions energy: -1341.346 where: short stacking energy: -532.432 Base-Backbone interact. energy: -3.063 local terms energy: -599.221530 where: bonds (distance) C4'-P energy: -110.764 bonds (distance) P-C4' energy: -119.064 flat angles C4'-P-C4' energy: -129.954 flat angles P-C4'-P energy: -79.538 tors. eta vs tors. theta energy: -159.901 Dist. restrs. and SS energy: 11.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1745.191475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.191475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.269270 (E_RNA) where: Base-Base interactions energy: -1221.191 where: short stacking energy: -470.606 Base-Backbone interact. energy: 4.883 local terms energy: -542.961606 where: bonds (distance) C4'-P energy: -107.088 bonds (distance) P-C4' energy: -93.161 flat angles C4'-P-C4' energy: -115.697 flat angles P-C4'-P energy: -79.371 tors. eta vs tors. theta energy: -147.644 Dist. restrs. and SS energy: 14.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1654.125886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.125886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.860004 (E_RNA) where: Base-Base interactions energy: -1173.390 where: short stacking energy: -455.610 Base-Backbone interact. energy: 1.051 local terms energy: -497.521155 where: bonds (distance) C4'-P energy: -80.305 bonds (distance) P-C4' energy: -90.171 flat angles C4'-P-C4' energy: -116.483 flat angles P-C4'-P energy: -82.135 tors. eta vs tors. theta energy: -128.427 Dist. restrs. and SS energy: 15.734 (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: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1527.152818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.152818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.751052 (E_RNA) where: Base-Base interactions energy: -1044.460 where: short stacking energy: -422.717 Base-Backbone interact. energy: 5.035 local terms energy: -508.325654 where: bonds (distance) C4'-P energy: -107.996 bonds (distance) P-C4' energy: -117.256 flat angles C4'-P-C4' energy: -107.316 flat angles P-C4'-P energy: -62.491 tors. eta vs tors. theta energy: -113.267 Dist. restrs. and SS energy: 20.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1342.689261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.689261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.768173 (E_RNA) where: Base-Base interactions energy: -924.484 where: short stacking energy: -355.394 Base-Backbone interact. energy: -2.208 local terms energy: -455.076076 where: bonds (distance) C4'-P energy: -102.993 bonds (distance) P-C4' energy: -107.240 flat angles C4'-P-C4' energy: -95.172 flat angles P-C4'-P energy: -66.133 tors. eta vs tors. theta energy: -83.538 Dist. restrs. and SS energy: 39.079 (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: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -2229.007717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.007717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.783672 (E_RNA) where: Base-Base interactions energy: -1561.844 where: short stacking energy: -639.630 Base-Backbone interact. energy: -4.811 local terms energy: -675.128567 where: bonds (distance) C4'-P energy: -134.703 bonds (distance) P-C4' energy: -130.226 flat angles C4'-P-C4' energy: -141.030 flat angles P-C4'-P energy: -90.525 tors. eta vs tors. theta energy: -178.644 Dist. restrs. and SS energy: 12.776 (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: 341 Temperature: 0.950000 Total energy: -2211.989708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.989708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.196891 (E_RNA) where: Base-Base interactions energy: -1570.477 where: short stacking energy: -633.298 Base-Backbone interact. energy: -1.601 local terms energy: -667.119548 where: bonds (distance) C4'-P energy: -109.384 bonds (distance) P-C4' energy: -133.583 flat angles C4'-P-C4' energy: -141.111 flat angles P-C4'-P energy: -102.052 tors. eta vs tors. theta energy: -180.990 Dist. restrs. and SS energy: 27.207 (S_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: 341 Temperature: 1.000000 Total energy: -2139.630249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.630249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.520180 (E_RNA) where: Base-Base interactions energy: -1523.657 where: short stacking energy: -630.110 Base-Backbone interact. energy: -2.013 local terms energy: -632.850434 where: bonds (distance) C4'-P energy: -110.826 bonds (distance) P-C4' energy: -110.640 flat angles C4'-P-C4' energy: -141.692 flat angles P-C4'-P energy: -87.857 tors. eta vs tors. theta energy: -181.836 Dist. restrs. and SS energy: 18.890 (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: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -2029.527253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.527253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.652455 (E_RNA) where: Base-Base interactions energy: -1423.916 where: short stacking energy: -598.683 Base-Backbone interact. energy: -1.006 local terms energy: -622.730412 where: bonds (distance) C4'-P energy: -116.215 bonds (distance) P-C4' energy: -116.188 flat angles C4'-P-C4' energy: -132.138 flat angles P-C4'-P energy: -90.643 tors. eta vs tors. theta energy: -167.546 Dist. restrs. and SS energy: 18.125 (S_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: 341 Temperature: 1.100000 Total energy: -1972.666130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.666130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.883977 (E_RNA) where: Base-Base interactions energy: -1373.522 where: short stacking energy: -558.008 Base-Backbone interact. energy: 1.000 local terms energy: -616.362262 where: bonds (distance) C4'-P energy: -117.879 bonds (distance) P-C4' energy: -114.099 flat angles C4'-P-C4' energy: -136.166 flat angles P-C4'-P energy: -92.388 tors. eta vs tors. theta energy: -155.830 Dist. restrs. and SS energy: 16.218 (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: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1883.742504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.742504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.108664 (E_RNA) where: Base-Base interactions energy: -1321.287 where: short stacking energy: -538.689 Base-Backbone interact. energy: -1.417 local terms energy: -573.403907 where: bonds (distance) C4'-P energy: -103.332 bonds (distance) P-C4' energy: -111.111 flat angles C4'-P-C4' energy: -125.701 flat angles P-C4'-P energy: -73.842 tors. eta vs tors. theta energy: -159.417 Dist. restrs. and SS energy: 12.366 (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: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1763.267512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.267512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.387912 (E_RNA) where: Base-Base interactions energy: -1228.473 where: short stacking energy: -507.022 Base-Backbone interact. energy: -2.841 local terms energy: -559.073920 where: bonds (distance) C4'-P energy: -115.988 bonds (distance) P-C4' energy: -93.829 flat angles C4'-P-C4' energy: -122.139 flat angles P-C4'-P energy: -83.248 tors. eta vs tors. theta energy: -143.869 Dist. restrs. and SS energy: 27.120 (S_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: -1706.240255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.240255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.146601 (E_RNA) where: Base-Base interactions energy: -1218.492 where: short stacking energy: -494.897 Base-Backbone interact. energy: 3.270 local terms energy: -499.924084 where: bonds (distance) C4'-P energy: -79.107 bonds (distance) P-C4' energy: -94.849 flat angles C4'-P-C4' energy: -115.160 flat angles P-C4'-P energy: -82.090 tors. eta vs tors. theta energy: -128.718 Dist. restrs. and SS energy: 8.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1518.913164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.913164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.794518 (E_RNA) where: Base-Base interactions energy: -1046.989 where: short stacking energy: -422.436 Base-Backbone interact. energy: 1.292 local terms energy: -485.098130 where: bonds (distance) C4'-P energy: -101.390 bonds (distance) P-C4' energy: -94.071 flat angles C4'-P-C4' energy: -106.319 flat angles P-C4'-P energy: -78.772 tors. eta vs tors. theta energy: -104.546 Dist. restrs. and SS energy: 11.881 (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: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1330.030016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.030016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.730872 (E_RNA) where: Base-Base interactions energy: -919.281 where: short stacking energy: -406.766 Base-Backbone interact. energy: -3.000 local terms energy: -449.449646 where: bonds (distance) C4'-P energy: -85.069 bonds (distance) P-C4' energy: -101.358 flat angles C4'-P-C4' energy: -103.260 flat angles P-C4'-P energy: -59.190 tors. eta vs tors. theta energy: -100.573 Dist. restrs. and SS energy: 41.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -2244.430867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.430867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.113398 (E_RNA) where: Base-Base interactions energy: -1583.605 where: short stacking energy: -641.855 Base-Backbone interact. energy: -6.177 local terms energy: -664.331217 where: bonds (distance) C4'-P energy: -119.005 bonds (distance) P-C4' energy: -132.710 flat angles C4'-P-C4' energy: -143.320 flat angles P-C4'-P energy: -93.959 tors. eta vs tors. theta energy: -175.338 Dist. restrs. and SS energy: 9.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -2209.739884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.739884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.592814 (E_RNA) where: Base-Base interactions energy: -1566.885 where: short stacking energy: -622.310 Base-Backbone interact. energy: -5.198 local terms energy: -662.510311 where: bonds (distance) C4'-P energy: -118.353 bonds (distance) P-C4' energy: -123.973 flat angles C4'-P-C4' energy: -143.743 flat angles P-C4'-P energy: -92.780 tors. eta vs tors. theta energy: -183.662 Dist. restrs. and SS energy: 24.853 (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: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -2127.296369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.296369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.640509 (E_RNA) where: Base-Base interactions energy: -1499.299 where: short stacking energy: -605.971 Base-Backbone interact. energy: 4.831 local terms energy: -652.172728 where: bonds (distance) C4'-P energy: -114.337 bonds (distance) P-C4' energy: -117.460 flat angles C4'-P-C4' energy: -144.705 flat angles P-C4'-P energy: -97.371 tors. eta vs tors. theta energy: -178.300 Dist. restrs. and SS energy: 19.344 (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: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -2000.792931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.792931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.483761 (E_RNA) where: Base-Base interactions energy: -1401.800 where: short stacking energy: -577.456 Base-Backbone interact. energy: -5.552 local terms energy: -609.131441 where: bonds (distance) C4'-P energy: -103.408 bonds (distance) P-C4' energy: -105.640 flat angles C4'-P-C4' energy: -128.908 flat angles P-C4'-P energy: -102.200 tors. eta vs tors. theta energy: -168.975 Dist. restrs. and SS energy: 15.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1947.560160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.560160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.489930 (E_RNA) where: Base-Base interactions energy: -1366.438 where: short stacking energy: -540.253 Base-Backbone interact. energy: -3.431 local terms energy: -591.620774 where: bonds (distance) C4'-P energy: -113.127 bonds (distance) P-C4' energy: -120.489 flat angles C4'-P-C4' energy: -122.695 flat angles P-C4'-P energy: -79.368 tors. eta vs tors. theta energy: -155.942 Dist. restrs. and SS energy: 13.930 (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: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1892.396306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.396306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.177264 (E_RNA) where: Base-Base interactions energy: -1303.997 where: short stacking energy: -528.505 Base-Backbone interact. energy: 1.887 local terms energy: -605.066860 where: bonds (distance) C4'-P energy: -116.042 bonds (distance) P-C4' energy: -116.670 flat angles C4'-P-C4' energy: -133.710 flat angles P-C4'-P energy: -77.790 tors. eta vs tors. theta energy: -160.856 Dist. restrs. and SS energy: 14.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1748.561843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.561843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.447807 (E_RNA) where: Base-Base interactions energy: -1247.346 where: short stacking energy: -516.695 Base-Backbone interact. energy: -2.859 local terms energy: -514.242916 where: bonds (distance) C4'-P energy: -98.227 bonds (distance) P-C4' energy: -83.467 flat angles C4'-P-C4' energy: -121.001 flat angles P-C4'-P energy: -68.096 tors. eta vs tors. theta energy: -143.452 Dist. restrs. and SS energy: 15.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1660.230580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.230580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.196154 (E_RNA) where: Base-Base interactions energy: -1185.118 where: short stacking energy: -461.736 Base-Backbone interact. energy: 3.866 local terms energy: -497.944265 where: bonds (distance) C4'-P energy: -72.024 bonds (distance) P-C4' energy: -119.168 flat angles C4'-P-C4' energy: -102.528 flat angles P-C4'-P energy: -77.215 tors. eta vs tors. theta energy: -127.010 Dist. restrs. and SS energy: 18.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1479.486427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.486427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.566020 (E_RNA) where: Base-Base interactions energy: -1034.256 where: short stacking energy: -419.746 Base-Backbone interact. energy: 4.079 local terms energy: -479.389490 where: bonds (distance) C4'-P energy: -99.950 bonds (distance) P-C4' energy: -104.608 flat angles C4'-P-C4' energy: -101.651 flat angles P-C4'-P energy: -82.731 tors. eta vs tors. theta energy: -90.449 Dist. restrs. and SS energy: 30.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1399.807686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.807686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.744735 (E_RNA) where: Base-Base interactions energy: -983.223 where: short stacking energy: -416.541 Base-Backbone interact. energy: 3.925 local terms energy: -449.446539 where: bonds (distance) C4'-P energy: -84.071 bonds (distance) P-C4' energy: -104.063 flat angles C4'-P-C4' energy: -97.775 flat angles P-C4'-P energy: -64.076 tors. eta vs tors. theta energy: -99.462 Dist. restrs. and SS energy: 28.937 (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: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -2265.333145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.333145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.764040 (E_RNA) where: Base-Base interactions energy: -1594.054 where: short stacking energy: -638.698 Base-Backbone interact. energy: -2.007 local terms energy: -680.702523 where: bonds (distance) C4'-P energy: -131.227 bonds (distance) P-C4' energy: -125.861 flat angles C4'-P-C4' energy: -135.530 flat angles P-C4'-P energy: -103.555 tors. eta vs tors. theta energy: -184.530 Dist. restrs. and SS energy: 11.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -2200.006195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.006195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.613865 (E_RNA) where: Base-Base interactions energy: -1566.667 where: short stacking energy: -633.075 Base-Backbone interact. energy: -3.498 local terms energy: -658.448710 where: bonds (distance) C4'-P energy: -114.329 bonds (distance) P-C4' energy: -126.029 flat angles C4'-P-C4' energy: -145.992 flat angles P-C4'-P energy: -91.947 tors. eta vs tors. theta energy: -180.152 Dist. restrs. and SS energy: 28.608 (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: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -2121.839006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.839006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.192447 (E_RNA) where: Base-Base interactions energy: -1518.559 where: short stacking energy: -608.263 Base-Backbone interact. energy: -2.673 local terms energy: -620.960964 where: bonds (distance) C4'-P energy: -127.552 bonds (distance) P-C4' energy: -109.397 flat angles C4'-P-C4' energy: -119.422 flat angles P-C4'-P energy: -89.567 tors. eta vs tors. theta energy: -175.023 Dist. restrs. and SS energy: 20.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -2043.852232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.852232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.076224 (E_RNA) where: Base-Base interactions energy: -1441.100 where: short stacking energy: -613.084 Base-Backbone interact. energy: 4.103 local terms energy: -623.078814 where: bonds (distance) C4'-P energy: -105.857 bonds (distance) P-C4' energy: -105.254 flat angles C4'-P-C4' energy: -143.548 flat angles P-C4'-P energy: -89.545 tors. eta vs tors. theta energy: -178.874 Dist. restrs. and SS energy: 16.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1937.255075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.255075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.689673 (E_RNA) where: Base-Base interactions energy: -1381.786 where: short stacking energy: -562.954 Base-Backbone interact. energy: 6.042 local terms energy: -576.945421 where: bonds (distance) C4'-P energy: -95.187 bonds (distance) P-C4' energy: -98.359 flat angles C4'-P-C4' energy: -138.207 flat angles P-C4'-P energy: -88.334 tors. eta vs tors. theta energy: -156.857 Dist. restrs. and SS energy: 15.435 (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: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1872.327268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.327268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.980288 (E_RNA) where: Base-Base interactions energy: -1325.195 where: short stacking energy: -543.003 Base-Backbone interact. energy: 0.141 local terms energy: -565.926509 where: bonds (distance) C4'-P energy: -89.545 bonds (distance) P-C4' energy: -109.208 flat angles C4'-P-C4' energy: -124.551 flat angles P-C4'-P energy: -76.358 tors. eta vs tors. theta energy: -166.265 Dist. restrs. and SS energy: 18.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1757.699614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.699614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.118216 (E_RNA) where: Base-Base interactions energy: -1222.346 where: short stacking energy: -501.981 Base-Backbone interact. energy: -1.317 local terms energy: -546.455334 where: bonds (distance) C4'-P energy: -106.938 bonds (distance) P-C4' energy: -115.202 flat angles C4'-P-C4' energy: -109.633 flat angles P-C4'-P energy: -79.028 tors. eta vs tors. theta energy: -135.653 Dist. restrs. and SS energy: 12.419 (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: -1670.790046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.790046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.657537 (E_RNA) where: Base-Base interactions energy: -1154.527 where: short stacking energy: -461.498 Base-Backbone interact. energy: -3.200 local terms energy: -525.930279 where: bonds (distance) C4'-P energy: -100.873 bonds (distance) P-C4' energy: -106.753 flat angles C4'-P-C4' energy: -102.479 flat angles P-C4'-P energy: -79.810 tors. eta vs tors. theta energy: -136.015 Dist. restrs. and SS energy: 12.867 (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: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1496.166914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.166914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.868839 (E_RNA) where: Base-Base interactions energy: -1035.994 where: short stacking energy: -417.765 Base-Backbone interact. energy: 0.869 local terms energy: -488.744188 where: bonds (distance) C4'-P energy: -93.174 bonds (distance) P-C4' energy: -112.538 flat angles C4'-P-C4' energy: -108.090 flat angles P-C4'-P energy: -67.807 tors. eta vs tors. theta energy: -107.135 Dist. restrs. and SS energy: 27.702 (S_DIST_RNA) chem. 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: -1430.845139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.845139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.319850 (E_RNA) where: Base-Base interactions energy: -1019.356 where: short stacking energy: -413.925 Base-Backbone interact. energy: -3.976 local terms energy: -428.987680 where: bonds (distance) C4'-P energy: -83.077 bonds (distance) P-C4' energy: -106.061 flat angles C4'-P-C4' energy: -98.389 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -104.163 Dist. restrs. and SS energy: 21.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -2260.101317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.101317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.089043 (E_RNA) where: Base-Base interactions energy: -1606.722 where: short stacking energy: -648.227 Base-Backbone interact. energy: 0.234 local terms energy: -663.601472 where: bonds (distance) C4'-P energy: -129.874 bonds (distance) P-C4' energy: -124.272 flat angles C4'-P-C4' energy: -133.761 flat angles P-C4'-P energy: -100.957 tors. eta vs tors. theta energy: -174.738 Dist. restrs. and SS energy: 9.988 (S_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: 344 Temperature: 0.950000 Total energy: -2206.236486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.236486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.061548 (E_RNA) where: Base-Base interactions energy: -1564.373 where: short stacking energy: -643.862 Base-Backbone interact. energy: -8.119 local terms energy: -660.569555 where: bonds (distance) C4'-P energy: -121.668 bonds (distance) P-C4' energy: -119.509 flat angles C4'-P-C4' energy: -139.784 flat angles P-C4'-P energy: -95.040 tors. eta vs tors. theta energy: -184.568 Dist. restrs. and SS energy: 26.825 (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: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -2113.048705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.048705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.262993 (E_RNA) where: Base-Base interactions energy: -1501.423 where: short stacking energy: -617.584 Base-Backbone interact. energy: -2.779 local terms energy: -625.061769 where: bonds (distance) C4'-P energy: -114.675 bonds (distance) P-C4' energy: -109.934 flat angles C4'-P-C4' energy: -137.901 flat angles P-C4'-P energy: -88.508 tors. eta vs tors. theta energy: -174.044 Dist. restrs. and SS energy: 16.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -2035.926937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.926937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.562288 (E_RNA) where: Base-Base interactions energy: -1411.110 where: short stacking energy: -573.792 Base-Backbone interact. energy: -4.013 local terms energy: -636.438734 where: bonds (distance) C4'-P energy: -110.885 bonds (distance) P-C4' energy: -131.447 flat angles C4'-P-C4' energy: -129.946 flat angles P-C4'-P energy: -96.451 tors. eta vs tors. theta energy: -167.710 Dist. restrs. and SS energy: 15.635 (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: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1962.623526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.623526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.340322 (E_RNA) where: Base-Base interactions energy: -1400.827 where: short stacking energy: -570.349 Base-Backbone interact. energy: -3.280 local terms energy: -572.232839 where: bonds (distance) C4'-P energy: -94.182 bonds (distance) P-C4' energy: -111.840 flat angles C4'-P-C4' energy: -126.112 flat angles P-C4'-P energy: -80.911 tors. eta vs tors. theta energy: -159.188 Dist. restrs. and SS energy: 13.717 (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: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1896.419585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.419585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.596692 (E_RNA) where: Base-Base interactions energy: -1360.686 where: short stacking energy: -542.258 Base-Backbone interact. energy: -1.904 local terms energy: -557.006615 where: bonds (distance) C4'-P energy: -84.781 bonds (distance) P-C4' energy: -105.809 flat angles C4'-P-C4' energy: -127.029 flat angles P-C4'-P energy: -89.824 tors. eta vs tors. theta energy: -149.564 Dist. restrs. and SS energy: 23.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1707.763534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.763534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.399886 (E_RNA) where: Base-Base interactions energy: -1205.664 where: short stacking energy: -479.836 Base-Backbone interact. energy: -2.746 local terms energy: -517.989874 where: bonds (distance) C4'-P energy: -103.713 bonds (distance) P-C4' energy: -97.994 flat angles C4'-P-C4' energy: -103.869 flat angles P-C4'-P energy: -67.586 tors. eta vs tors. theta energy: -144.829 Dist. restrs. and SS energy: 18.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1654.282410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.282410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.032391 (E_RNA) where: Base-Base interactions energy: -1165.314 where: short stacking energy: -446.699 Base-Backbone interact. energy: -1.081 local terms energy: -505.636836 where: bonds (distance) C4'-P energy: -103.510 bonds (distance) P-C4' energy: -91.795 flat angles C4'-P-C4' energy: -117.489 flat angles P-C4'-P energy: -70.303 tors. eta vs tors. theta energy: -122.540 Dist. restrs. and SS energy: 17.750 (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: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1449.340967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.340967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.597297 (E_RNA) where: Base-Base interactions energy: -1014.211 where: short stacking energy: -409.895 Base-Backbone interact. energy: -3.496 local terms energy: -471.890958 where: bonds (distance) C4'-P energy: -110.574 bonds (distance) P-C4' energy: -88.879 flat angles C4'-P-C4' energy: -101.271 flat angles P-C4'-P energy: -54.753 tors. eta vs tors. theta energy: -116.414 Dist. restrs. and SS energy: 40.256 (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: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1433.747315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.747315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.848802 (E_RNA) where: Base-Base interactions energy: -1001.765 where: short stacking energy: -387.089 Base-Backbone interact. energy: 8.674 local terms energy: -461.756905 where: bonds (distance) C4'-P energy: -99.152 bonds (distance) P-C4' energy: -97.259 flat angles C4'-P-C4' energy: -95.896 flat angles P-C4'-P energy: -72.028 tors. eta vs tors. theta energy: -97.422 Dist. restrs. and SS energy: 21.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -2262.673087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.673087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.019508 (E_RNA) where: Base-Base interactions energy: -1605.387 where: short stacking energy: -651.962 Base-Backbone interact. energy: 0.235 local terms energy: -667.867045 where: bonds (distance) C4'-P energy: -119.312 bonds (distance) P-C4' energy: -126.989 flat angles C4'-P-C4' energy: -144.110 flat angles P-C4'-P energy: -97.936 tors. eta vs tors. theta energy: -179.519 Dist. restrs. and SS energy: 10.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -2189.096040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.096040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.355874 (E_RNA) where: Base-Base interactions energy: -1537.995 where: short stacking energy: -622.067 Base-Backbone interact. energy: -5.092 local terms energy: -671.269073 where: bonds (distance) C4'-P energy: -115.981 bonds (distance) P-C4' energy: -130.416 flat angles C4'-P-C4' energy: -146.296 flat angles P-C4'-P energy: -92.485 tors. eta vs tors. theta energy: -186.091 Dist. restrs. and SS energy: 25.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -2147.632486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.632486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.277581 (E_RNA) where: Base-Base interactions energy: -1522.222 where: short stacking energy: -612.693 Base-Backbone interact. energy: 1.111 local terms energy: -647.166490 where: bonds (distance) C4'-P energy: -122.394 bonds (distance) P-C4' energy: -119.134 flat angles C4'-P-C4' energy: -133.139 flat angles P-C4'-P energy: -95.389 tors. eta vs tors. theta energy: -177.110 Dist. restrs. and SS energy: 20.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1981.263973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.263973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.025249 (E_RNA) where: Base-Base interactions energy: -1371.815 where: short stacking energy: -548.180 Base-Backbone interact. energy: -5.606 local terms energy: -622.603734 where: bonds (distance) C4'-P energy: -114.565 bonds (distance) P-C4' energy: -121.096 flat angles C4'-P-C4' energy: -135.988 flat angles P-C4'-P energy: -92.444 tors. eta vs tors. theta energy: -158.510 Dist. restrs. and SS energy: 18.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1989.935069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.935069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.980525 (E_RNA) where: Base-Base interactions energy: -1428.073 where: short stacking energy: -579.149 Base-Backbone interact. energy: 4.312 local terms energy: -581.219030 where: bonds (distance) C4'-P energy: -89.744 bonds (distance) P-C4' energy: -117.415 flat angles C4'-P-C4' energy: -127.791 flat angles P-C4'-P energy: -78.906 tors. eta vs tors. theta energy: -167.362 Dist. restrs. and SS energy: 15.045 (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: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1875.014160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.014160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.718415 (E_RNA) where: Base-Base interactions energy: -1316.470 where: short stacking energy: -527.943 Base-Backbone interact. energy: -4.043 local terms energy: -573.206091 where: bonds (distance) C4'-P energy: -93.251 bonds (distance) P-C4' energy: -118.615 flat angles C4'-P-C4' energy: -128.225 flat angles P-C4'-P energy: -78.406 tors. eta vs tors. theta energy: -154.709 Dist. restrs. and SS energy: 18.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1687.211158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.211158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.045567 (E_RNA) where: Base-Base interactions energy: -1156.721 where: short stacking energy: -484.156 Base-Backbone interact. energy: -2.986 local terms energy: -545.338974 where: bonds (distance) C4'-P energy: -106.929 bonds (distance) P-C4' energy: -115.800 flat angles C4'-P-C4' energy: -127.156 flat angles P-C4'-P energy: -74.782 tors. eta vs tors. theta energy: -120.672 Dist. restrs. and SS energy: 17.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1709.722220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.722220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.485976 (E_RNA) where: Base-Base interactions energy: -1190.312 where: short stacking energy: -502.513 Base-Backbone interact. energy: 1.220 local terms energy: -540.393876 where: bonds (distance) C4'-P energy: -120.873 bonds (distance) P-C4' energy: -106.623 flat angles C4'-P-C4' energy: -102.201 flat angles P-C4'-P energy: -81.285 tors. eta vs tors. theta energy: -129.412 Dist. restrs. and SS energy: 19.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1440.265861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.265861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.296441 (E_RNA) where: Base-Base interactions energy: -993.944 where: short stacking energy: -411.941 Base-Backbone interact. energy: -3.870 local terms energy: -469.482277 where: bonds (distance) C4'-P energy: -111.441 bonds (distance) P-C4' energy: -100.416 flat angles C4'-P-C4' energy: -82.059 flat angles P-C4'-P energy: -76.229 tors. eta vs tors. theta energy: -99.338 Dist. restrs. and SS energy: 27.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1416.745704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.745704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.381993 (E_RNA) where: Base-Base interactions energy: -946.505 where: short stacking energy: -382.627 Base-Backbone interact. energy: -4.810 local terms energy: -489.066107 where: bonds (distance) C4'-P energy: -100.633 bonds (distance) P-C4' energy: -96.204 flat angles C4'-P-C4' energy: -125.373 flat angles P-C4'-P energy: -66.322 tors. eta vs tors. theta energy: -100.534 Dist. restrs. and SS energy: 23.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -2268.987093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.987093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.979108 (E_RNA) where: Base-Base interactions energy: -1607.108 where: short stacking energy: -653.814 Base-Backbone interact. energy: 2.079 local terms energy: -673.950645 where: bonds (distance) C4'-P energy: -123.730 bonds (distance) P-C4' energy: -132.141 flat angles C4'-P-C4' energy: -143.751 flat angles P-C4'-P energy: -94.843 tors. eta vs tors. theta energy: -179.486 Dist. restrs. and SS energy: 9.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -2237.632949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.632949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.080215 (E_RNA) where: Base-Base interactions energy: -1596.269 where: short stacking energy: -651.936 Base-Backbone interact. energy: -1.394 local terms energy: -668.416450 where: bonds (distance) C4'-P energy: -113.576 bonds (distance) P-C4' energy: -122.579 flat angles C4'-P-C4' energy: -146.337 flat angles P-C4'-P energy: -93.255 tors. eta vs tors. theta energy: -192.669 Dist. restrs. and SS energy: 28.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -2135.948782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.948782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.682141 (E_RNA) where: Base-Base interactions energy: -1510.683 where: short stacking energy: -621.169 Base-Backbone interact. energy: -4.770 local terms energy: -640.229431 where: bonds (distance) C4'-P energy: -112.464 bonds (distance) P-C4' energy: -120.876 flat angles C4'-P-C4' energy: -128.909 flat angles P-C4'-P energy: -98.262 tors. eta vs tors. theta energy: -179.719 Dist. restrs. and SS energy: 19.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -2015.119711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.119711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.216784 (E_RNA) where: Base-Base interactions energy: -1408.412 where: short stacking energy: -544.578 Base-Backbone interact. energy: 1.047 local terms energy: -624.851066 where: bonds (distance) C4'-P energy: -109.797 bonds (distance) P-C4' energy: -118.219 flat angles C4'-P-C4' energy: -129.925 flat angles P-C4'-P energy: -103.052 tors. eta vs tors. theta energy: -163.858 Dist. restrs. and SS energy: 17.097 (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: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1978.760082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.760082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.812351 (E_RNA) where: Base-Base interactions energy: -1397.074 where: short stacking energy: -565.719 Base-Backbone interact. energy: -1.637 local terms energy: -596.100809 where: bonds (distance) C4'-P energy: -101.515 bonds (distance) P-C4' energy: -120.922 flat angles C4'-P-C4' energy: -121.409 flat angles P-C4'-P energy: -90.045 tors. eta vs tors. theta energy: -162.209 Dist. restrs. and SS energy: 16.052 (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: 346 Temperature: 1.150000 Total energy: -1892.331853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.331853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.207285 (E_RNA) where: Base-Base interactions energy: -1331.926 where: short stacking energy: -535.654 Base-Backbone interact. energy: 0.403 local terms energy: -578.684120 where: bonds (distance) C4'-P energy: -106.058 bonds (distance) P-C4' energy: -122.388 flat angles C4'-P-C4' energy: -118.163 flat angles P-C4'-P energy: -87.264 tors. eta vs tors. theta energy: -144.811 Dist. restrs. and SS energy: 17.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1756.390805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.390805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.358676 (E_RNA) where: Base-Base interactions energy: -1222.724 where: short stacking energy: -488.772 Base-Backbone interact. energy: -0.062 local terms energy: -545.572990 where: bonds (distance) C4'-P energy: -102.278 bonds (distance) P-C4' energy: -107.289 flat angles C4'-P-C4' energy: -123.344 flat angles P-C4'-P energy: -72.396 tors. eta vs tors. theta energy: -140.266 Dist. restrs. and SS energy: 11.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1626.748128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.748128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.808033 (E_RNA) where: Base-Base interactions energy: -1136.759 where: short stacking energy: -438.222 Base-Backbone interact. energy: -1.524 local terms energy: -498.525171 where: bonds (distance) C4'-P energy: -104.267 bonds (distance) P-C4' energy: -98.310 flat angles C4'-P-C4' energy: -114.312 flat angles P-C4'-P energy: -71.644 tors. eta vs tors. theta energy: -109.992 Dist. restrs. and SS energy: 10.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1462.527021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.527021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.797865 (E_RNA) where: Base-Base interactions energy: -1030.370 where: short stacking energy: -405.526 Base-Backbone interact. energy: -1.556 local terms energy: -451.871855 where: bonds (distance) C4'-P energy: -108.677 bonds (distance) P-C4' energy: -100.800 flat angles C4'-P-C4' energy: -98.157 flat angles P-C4'-P energy: -49.774 tors. eta vs tors. theta energy: -94.463 Dist. restrs. and SS energy: 21.271 (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: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1392.106134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.106134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.135215 (E_RNA) where: Base-Base interactions energy: -950.967 where: short stacking energy: -399.959 Base-Backbone interact. energy: -4.386 local terms energy: -462.782227 where: bonds (distance) C4'-P energy: -97.445 bonds (distance) P-C4' energy: -105.961 flat angles C4'-P-C4' energy: -116.815 flat angles P-C4'-P energy: -55.982 tors. eta vs tors. theta energy: -86.579 Dist. restrs. and SS energy: 26.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -2255.469153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.469153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.932774 (E_RNA) where: Base-Base interactions energy: -1592.514 where: short stacking energy: -643.380 Base-Backbone interact. energy: -1.769 local terms energy: -673.649433 where: bonds (distance) C4'-P energy: -118.552 bonds (distance) P-C4' energy: -121.813 flat angles C4'-P-C4' energy: -150.770 flat angles P-C4'-P energy: -88.713 tors. eta vs tors. theta energy: -193.802 Dist. restrs. and SS energy: 12.464 (S_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: 347 Temperature: 0.950000 Total energy: -2228.932862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.932862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.274721 (E_RNA) where: Base-Base interactions energy: -1589.360 where: short stacking energy: -669.026 Base-Backbone interact. energy: -2.833 local terms energy: -666.081827 where: bonds (distance) C4'-P energy: -129.562 bonds (distance) P-C4' energy: -108.253 flat angles C4'-P-C4' energy: -145.920 flat angles P-C4'-P energy: -93.159 tors. eta vs tors. theta energy: -189.189 Dist. restrs. and SS energy: 29.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -2113.253101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.253101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.863959 (E_RNA) where: Base-Base interactions energy: -1505.573 where: short stacking energy: -608.727 Base-Backbone interact. energy: -4.044 local terms energy: -621.247373 where: bonds (distance) C4'-P energy: -107.865 bonds (distance) P-C4' energy: -119.801 flat angles C4'-P-C4' energy: -138.106 flat angles P-C4'-P energy: -83.203 tors. eta vs tors. theta energy: -172.273 Dist. restrs. and SS energy: 17.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -2060.666466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.666466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.206021 (E_RNA) where: Base-Base interactions energy: -1454.141 where: short stacking energy: -587.750 Base-Backbone interact. energy: -1.402 local terms energy: -624.663552 where: bonds (distance) C4'-P energy: -113.610 bonds (distance) P-C4' energy: -116.465 flat angles C4'-P-C4' energy: -140.925 flat angles P-C4'-P energy: -77.219 tors. eta vs tors. theta energy: -176.445 Dist. restrs. and SS energy: 19.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1973.027262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.027262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.692083 (E_RNA) where: Base-Base interactions energy: -1398.878 where: short stacking energy: -570.394 Base-Backbone interact. energy: 2.567 local terms energy: -588.381698 where: bonds (distance) C4'-P energy: -106.350 bonds (distance) P-C4' energy: -110.413 flat angles C4'-P-C4' energy: -123.439 flat angles P-C4'-P energy: -72.223 tors. eta vs tors. theta energy: -175.957 Dist. restrs. and SS energy: 11.665 (S_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: -1917.745351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.745351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.674829 (E_RNA) where: Base-Base interactions energy: -1358.348 where: short stacking energy: -544.495 Base-Backbone interact. energy: -0.121 local terms energy: -580.205702 where: bonds (distance) C4'-P energy: -108.527 bonds (distance) P-C4' energy: -120.238 flat angles C4'-P-C4' energy: -124.593 flat angles P-C4'-P energy: -65.241 tors. eta vs tors. theta energy: -161.606 Dist. restrs. and SS energy: 20.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1795.776835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.776835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.841395 (E_RNA) where: Base-Base interactions energy: -1272.625 where: short stacking energy: -516.593 Base-Backbone interact. energy: 6.587 local terms energy: -542.803174 where: bonds (distance) C4'-P energy: -95.693 bonds (distance) P-C4' energy: -102.258 flat angles C4'-P-C4' energy: -120.246 flat angles P-C4'-P energy: -71.168 tors. eta vs tors. theta energy: -153.438 Dist. restrs. and SS energy: 13.065 (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: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1628.624322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.624322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.186889 (E_RNA) where: Base-Base interactions energy: -1157.527 where: short stacking energy: -462.969 Base-Backbone interact. energy: 2.087 local terms energy: -489.746423 where: bonds (distance) C4'-P energy: -99.650 bonds (distance) P-C4' energy: -93.266 flat angles C4'-P-C4' energy: -119.783 flat angles P-C4'-P energy: -66.818 tors. eta vs tors. theta energy: -110.229 Dist. restrs. and SS energy: 16.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1532.684577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.684577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.213337 (E_RNA) where: Base-Base interactions energy: -1048.649 where: short stacking energy: -421.510 Base-Backbone interact. energy: 7.244 local terms energy: -512.808468 where: bonds (distance) C4'-P energy: -112.536 bonds (distance) P-C4' energy: -100.965 flat angles C4'-P-C4' energy: -117.070 flat angles P-C4'-P energy: -74.264 tors. eta vs tors. theta energy: -107.974 Dist. restrs. and SS energy: 21.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1330.328285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.328285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.777848 (E_RNA) where: Base-Base interactions energy: -950.574 where: short stacking energy: -379.887 Base-Backbone interact. energy: -2.474 local terms energy: -401.729361 where: bonds (distance) C4'-P energy: -80.285 bonds (distance) P-C4' energy: -96.540 flat angles C4'-P-C4' energy: -101.978 flat angles P-C4'-P energy: -48.771 tors. eta vs tors. theta energy: -74.155 Dist. restrs. and SS energy: 24.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -2277.610501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.610501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.204148 (E_RNA) where: Base-Base interactions energy: -1607.622 where: short stacking energy: -630.008 Base-Backbone interact. energy: -2.306 local terms energy: -680.275800 where: bonds (distance) C4'-P energy: -133.510 bonds (distance) P-C4' energy: -124.731 flat angles C4'-P-C4' energy: -141.100 flat angles P-C4'-P energy: -96.504 tors. eta vs tors. theta energy: -184.430 Dist. restrs. and SS energy: 12.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -2213.367373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.367373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.199297 (E_RNA) where: Base-Base interactions energy: -1545.491 where: short stacking energy: -626.890 Base-Backbone interact. energy: -1.393 local terms energy: -693.315511 where: bonds (distance) C4'-P energy: -129.588 bonds (distance) P-C4' energy: -129.136 flat angles C4'-P-C4' energy: -149.702 flat angles P-C4'-P energy: -97.935 tors. eta vs tors. theta energy: -186.955 Dist. restrs. and SS energy: 26.832 (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: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -2124.734125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.734125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.833544 (E_RNA) where: Base-Base interactions energy: -1483.592 where: short stacking energy: -579.574 Base-Backbone interact. energy: -0.549 local terms energy: -663.692430 where: bonds (distance) C4'-P energy: -128.478 bonds (distance) P-C4' energy: -126.149 flat angles C4'-P-C4' energy: -145.935 flat angles P-C4'-P energy: -94.424 tors. eta vs tors. theta energy: -168.707 Dist. restrs. and SS energy: 23.099 (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: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -2082.510839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.510839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.240557 (E_RNA) where: Base-Base interactions energy: -1444.250 where: short stacking energy: -587.097 Base-Backbone interact. energy: -5.543 local terms energy: -648.448041 where: bonds (distance) C4'-P energy: -127.151 bonds (distance) P-C4' energy: -124.150 flat angles C4'-P-C4' energy: -126.568 flat angles P-C4'-P energy: -87.945 tors. eta vs tors. theta energy: -182.634 Dist. restrs. and SS energy: 15.730 (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: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -2026.308088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.308088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.569022 (E_RNA) where: Base-Base interactions energy: -1436.873 where: short stacking energy: -565.694 Base-Backbone interact. energy: 0.149 local terms energy: -600.845618 where: bonds (distance) C4'-P energy: -112.289 bonds (distance) P-C4' energy: -119.156 flat angles C4'-P-C4' energy: -113.470 flat angles P-C4'-P energy: -91.130 tors. eta vs tors. theta energy: -164.801 Dist. restrs. and SS energy: 11.261 (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: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1907.543847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.543847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.114607 (E_RNA) where: Base-Base interactions energy: -1338.954 where: short stacking energy: -532.370 Base-Backbone interact. energy: 1.369 local terms energy: -582.529704 where: bonds (distance) C4'-P energy: -110.501 bonds (distance) P-C4' energy: -99.565 flat angles C4'-P-C4' energy: -123.729 flat angles P-C4'-P energy: -86.538 tors. eta vs tors. theta energy: -162.196 Dist. restrs. and SS energy: 12.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1803.809140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.809140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.517763 (E_RNA) where: Base-Base interactions energy: -1257.122 where: short stacking energy: -488.239 Base-Backbone interact. energy: -1.983 local terms energy: -558.413121 where: bonds (distance) C4'-P energy: -93.289 bonds (distance) P-C4' energy: -112.596 flat angles C4'-P-C4' energy: -122.663 flat angles P-C4'-P energy: -89.130 tors. eta vs tors. theta energy: -140.736 Dist. restrs. and SS energy: 13.709 (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: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1675.429829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.429829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.455834 (E_RNA) where: Base-Base interactions energy: -1161.394 where: short stacking energy: -485.843 Base-Backbone interact. energy: -0.455 local terms energy: -531.607193 where: bonds (distance) C4'-P energy: -88.239 bonds (distance) P-C4' energy: -104.795 flat angles C4'-P-C4' energy: -126.780 flat angles P-C4'-P energy: -70.054 tors. eta vs tors. theta energy: -141.740 Dist. restrs. and SS energy: 18.026 (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: 348 Temperature: 1.300000 Total energy: -1524.644113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.644113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.519098 (E_RNA) where: Base-Base interactions energy: -1066.553 where: short stacking energy: -413.084 Base-Backbone interact. energy: -5.381 local terms energy: -483.584779 where: bonds (distance) C4'-P energy: -99.284 bonds (distance) P-C4' energy: -98.802 flat angles C4'-P-C4' energy: -118.656 flat angles P-C4'-P energy: -68.541 tors. eta vs tors. theta energy: -98.301 Dist. restrs. and SS energy: 30.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1379.616332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.616332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.825191 (E_RNA) where: Base-Base interactions energy: -946.020 where: short stacking energy: -375.347 Base-Backbone interact. energy: 3.822 local terms energy: -464.626647 where: bonds (distance) C4'-P energy: -92.868 bonds (distance) P-C4' energy: -108.049 flat angles C4'-P-C4' energy: -108.250 flat angles P-C4'-P energy: -71.654 tors. eta vs tors. theta energy: -83.805 Dist. restrs. and SS energy: 27.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -2281.880188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.880188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.905612 (E_RNA) where: Base-Base interactions energy: -1597.541 where: short stacking energy: -639.861 Base-Backbone interact. energy: -4.024 local terms energy: -694.341041 where: bonds (distance) C4'-P energy: -121.118 bonds (distance) P-C4' energy: -139.030 flat angles C4'-P-C4' energy: -145.586 flat angles P-C4'-P energy: -105.935 tors. eta vs tors. theta energy: -182.671 Dist. restrs. and SS energy: 14.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -2236.693388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.693388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.736981 (E_RNA) where: Base-Base interactions energy: -1566.624 where: short stacking energy: -654.776 Base-Backbone interact. energy: 0.780 local terms energy: -699.893347 where: bonds (distance) C4'-P energy: -132.680 bonds (distance) P-C4' energy: -124.306 flat angles C4'-P-C4' energy: -154.245 flat angles P-C4'-P energy: -94.447 tors. eta vs tors. theta energy: -194.214 Dist. restrs. and SS energy: 29.044 (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: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -2107.246350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.246350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.645650 (E_RNA) where: Base-Base interactions energy: -1494.833 where: short stacking energy: -580.596 Base-Backbone interact. energy: -1.431 local terms energy: -633.382189 where: bonds (distance) C4'-P energy: -114.441 bonds (distance) P-C4' energy: -116.230 flat angles C4'-P-C4' energy: -138.777 flat angles P-C4'-P energy: -87.503 tors. eta vs tors. theta energy: -176.431 Dist. restrs. and SS energy: 22.399 (S_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: 349 Temperature: 1.050000 Total energy: -2060.897439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.897439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.261951 (E_RNA) where: Base-Base interactions energy: -1424.319 where: short stacking energy: -591.569 Base-Backbone interact. energy: -2.366 local terms energy: -648.576892 where: bonds (distance) C4'-P energy: -131.986 bonds (distance) P-C4' energy: -125.445 flat angles C4'-P-C4' energy: -146.251 flat angles P-C4'-P energy: -77.946 tors. eta vs tors. theta energy: -166.948 Dist. restrs. and SS energy: 14.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1986.569710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.569710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.746237 (E_RNA) where: Base-Base interactions energy: -1415.728 where: short stacking energy: -570.607 Base-Backbone interact. energy: -2.101 local terms energy: -583.917221 where: bonds (distance) C4'-P energy: -111.221 bonds (distance) P-C4' energy: -104.160 flat angles C4'-P-C4' energy: -132.277 flat angles P-C4'-P energy: -73.418 tors. eta vs tors. theta energy: -162.841 Dist. restrs. and SS energy: 15.177 (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: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1949.235609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.235609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.007779 (E_RNA) where: Base-Base interactions energy: -1374.955 where: short stacking energy: -542.920 Base-Backbone interact. energy: -2.364 local terms energy: -585.688623 where: bonds (distance) C4'-P energy: -106.972 bonds (distance) P-C4' energy: -102.548 flat angles C4'-P-C4' energy: -129.123 flat angles P-C4'-P energy: -97.865 tors. eta vs tors. theta energy: -149.180 Dist. restrs. and SS energy: 13.772 (S_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: 349 Temperature: 1.200000 Total energy: -1776.269367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.269367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.213872 (E_RNA) where: Base-Base interactions energy: -1237.947 where: short stacking energy: -496.608 Base-Backbone interact. energy: -1.272 local terms energy: -547.994533 where: bonds (distance) C4'-P energy: -102.465 bonds (distance) P-C4' energy: -106.494 flat angles C4'-P-C4' energy: -110.639 flat angles P-C4'-P energy: -88.051 tors. eta vs tors. theta energy: -140.346 Dist. restrs. and SS energy: 10.945 (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: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1616.968648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.968648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.568408 (E_RNA) where: Base-Base interactions energy: -1129.653 where: short stacking energy: -462.380 Base-Backbone interact. energy: -1.411 local terms energy: -501.504414 where: bonds (distance) C4'-P energy: -104.312 bonds (distance) P-C4' energy: -86.972 flat angles C4'-P-C4' energy: -107.368 flat angles P-C4'-P energy: -80.401 tors. eta vs tors. theta energy: -122.451 Dist. restrs. and SS energy: 15.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1469.565348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.565348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.857690 (E_RNA) where: Base-Base interactions energy: -1016.650 where: short stacking energy: -431.960 Base-Backbone interact. energy: -3.301 local terms energy: -479.906686 where: bonds (distance) C4'-P energy: -92.446 bonds (distance) P-C4' energy: -105.487 flat angles C4'-P-C4' energy: -97.507 flat angles P-C4'-P energy: -71.150 tors. eta vs tors. theta energy: -113.318 Dist. restrs. and SS energy: 30.292 (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: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1414.327887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.327887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.054895 (E_RNA) where: Base-Base interactions energy: -965.534 where: short stacking energy: -387.236 Base-Backbone interact. energy: -0.890 local terms energy: -472.630272 where: bonds (distance) C4'-P energy: -105.001 bonds (distance) P-C4' energy: -114.608 flat angles C4'-P-C4' energy: -112.972 flat angles P-C4'-P energy: -46.544 tors. eta vs tors. theta energy: -93.506 Dist. restrs. and SS energy: 24.727 (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: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -2273.631378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.631378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.864519 (E_RNA) where: Base-Base interactions energy: -1600.089 where: short stacking energy: -669.796 Base-Backbone interact. energy: -2.533 local terms energy: -698.242260 where: bonds (distance) C4'-P energy: -129.370 bonds (distance) P-C4' energy: -130.246 flat angles C4'-P-C4' energy: -142.741 flat angles P-C4'-P energy: -89.961 tors. eta vs tors. theta energy: -205.923 Dist. restrs. and SS energy: 27.233 (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: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -2235.228227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.228227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.058666 (E_RNA) where: Base-Base interactions energy: -1582.857 where: short stacking energy: -619.925 Base-Backbone interact. energy: 2.088 local terms energy: -664.289424 where: bonds (distance) C4'-P energy: -119.266 bonds (distance) P-C4' energy: -126.963 flat angles C4'-P-C4' energy: -150.622 flat angles P-C4'-P energy: -88.792 tors. eta vs tors. theta energy: -178.648 Dist. restrs. and SS energy: 9.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -2110.693882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.693882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.177195 (E_RNA) where: Base-Base interactions energy: -1485.733 where: short stacking energy: -589.326 Base-Backbone interact. energy: -5.468 local terms energy: -638.976037 where: bonds (distance) C4'-P energy: -122.495 bonds (distance) P-C4' energy: -119.963 flat angles C4'-P-C4' energy: -132.912 flat angles P-C4'-P energy: -85.803 tors. eta vs tors. theta energy: -177.803 Dist. restrs. and SS energy: 19.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -2050.381757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.381757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.465404 (E_RNA) where: Base-Base interactions energy: -1444.565 where: short stacking energy: -583.495 Base-Backbone interact. energy: -1.416 local terms energy: -621.484168 where: bonds (distance) C4'-P energy: -103.025 bonds (distance) P-C4' energy: -125.342 flat angles C4'-P-C4' energy: -129.291 flat angles P-C4'-P energy: -98.391 tors. eta vs tors. theta energy: -165.435 Dist. restrs. and SS energy: 17.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1976.386787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.386787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.590607 (E_RNA) where: Base-Base interactions energy: -1416.135 where: short stacking energy: -585.352 Base-Backbone interact. energy: -4.557 local terms energy: -569.898814 where: bonds (distance) C4'-P energy: -95.266 bonds (distance) P-C4' energy: -111.999 flat angles C4'-P-C4' energy: -132.849 flat angles P-C4'-P energy: -74.314 tors. eta vs tors. theta energy: -155.471 Dist. restrs. and SS energy: 14.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1923.589399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.589399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.645147 (E_RNA) where: Base-Base interactions energy: -1346.319 where: short stacking energy: -552.869 Base-Backbone interact. energy: 1.021 local terms energy: -594.346965 where: bonds (distance) C4'-P energy: -91.983 bonds (distance) P-C4' energy: -127.654 flat angles C4'-P-C4' energy: -122.376 flat angles P-C4'-P energy: -100.537 tors. eta vs tors. theta energy: -151.798 Dist. restrs. and SS energy: 16.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1779.047921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.047921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.582929 (E_RNA) where: Base-Base interactions energy: -1271.281 where: short stacking energy: -494.464 Base-Backbone interact. energy: -4.174 local terms energy: -516.127729 where: bonds (distance) C4'-P energy: -78.452 bonds (distance) P-C4' energy: -110.425 flat angles C4'-P-C4' energy: -120.106 flat angles P-C4'-P energy: -65.726 tors. eta vs tors. theta energy: -141.418 Dist. restrs. and SS energy: 12.535 (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: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1694.266713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.266713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.241388 (E_RNA) where: Base-Base interactions energy: -1183.401 where: short stacking energy: -483.068 Base-Backbone interact. energy: -1.559 local terms energy: -527.281482 where: bonds (distance) C4'-P energy: -94.413 bonds (distance) P-C4' energy: -103.036 flat angles C4'-P-C4' energy: -120.809 flat angles P-C4'-P energy: -68.238 tors. eta vs tors. theta energy: -140.786 Dist. restrs. and SS energy: 17.975 (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: 350 Temperature: 1.300000 Total energy: -1385.377347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.377347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.276883 (E_RNA) where: Base-Base interactions energy: -956.276 where: short stacking energy: -389.558 Base-Backbone interact. energy: -4.339 local terms energy: -453.661828 where: bonds (distance) C4'-P energy: -93.461 bonds (distance) P-C4' energy: -96.473 flat angles C4'-P-C4' energy: -115.177 flat angles P-C4'-P energy: -59.985 tors. eta vs tors. theta energy: -88.566 Dist. restrs. and SS energy: 28.900 (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: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1344.578544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.578544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.916231 (E_RNA) where: Base-Base interactions energy: -933.651 where: short stacking energy: -381.072 Base-Backbone interact. energy: -2.401 local terms energy: -431.864360 where: bonds (distance) C4'-P energy: -99.123 bonds (distance) P-C4' energy: -102.676 flat angles C4'-P-C4' energy: -103.178 flat angles P-C4'-P energy: -47.230 tors. eta vs tors. theta energy: -79.658 Dist. restrs. and SS energy: 23.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -2286.834610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.834610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.547401 (E_RNA) where: Base-Base interactions energy: -1598.822 where: short stacking energy: -671.567 Base-Backbone interact. energy: -4.368 local terms energy: -714.357798 where: bonds (distance) C4'-P energy: -135.442 bonds (distance) P-C4' energy: -127.057 flat angles C4'-P-C4' energy: -158.059 flat angles P-C4'-P energy: -90.984 tors. eta vs tors. theta energy: -202.816 Dist. restrs. and SS energy: 30.713 (S_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: 351 Temperature: 0.950000 Total energy: -2211.754416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.754416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.768891 (E_RNA) where: Base-Base interactions energy: -1552.534 where: short stacking energy: -628.045 Base-Backbone interact. energy: 0.634 local terms energy: -669.869430 where: bonds (distance) C4'-P energy: -128.290 bonds (distance) P-C4' energy: -121.854 flat angles C4'-P-C4' energy: -138.763 flat angles P-C4'-P energy: -92.408 tors. eta vs tors. theta energy: -188.555 Dist. restrs. and SS energy: 10.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -2124.630693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.630693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.437794 (E_RNA) where: Base-Base interactions energy: -1509.981 where: short stacking energy: -604.387 Base-Backbone interact. energy: -3.695 local terms energy: -629.761858 where: bonds (distance) C4'-P energy: -114.479 bonds (distance) P-C4' energy: -112.467 flat angles C4'-P-C4' energy: -135.981 flat angles P-C4'-P energy: -91.441 tors. eta vs tors. theta energy: -175.394 Dist. restrs. and SS energy: 18.807 (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: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -2033.386137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.386137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.650048 (E_RNA) where: Base-Base interactions energy: -1413.951 where: short stacking energy: -581.017 Base-Backbone interact. energy: -2.981 local terms energy: -629.717355 where: bonds (distance) C4'-P energy: -107.551 bonds (distance) P-C4' energy: -125.538 flat angles C4'-P-C4' energy: -143.864 flat angles P-C4'-P energy: -90.245 tors. eta vs tors. theta energy: -162.518 Dist. restrs. and SS energy: 13.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1954.707868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.707868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.590452 (E_RNA) where: Base-Base interactions energy: -1382.388 where: short stacking energy: -538.285 Base-Backbone interact. energy: -2.731 local terms energy: -587.470619 where: bonds (distance) C4'-P energy: -106.091 bonds (distance) P-C4' energy: -120.291 flat angles C4'-P-C4' energy: -126.947 flat angles P-C4'-P energy: -75.526 tors. eta vs tors. theta energy: -158.615 Dist. restrs. and SS energy: 17.883 (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: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1846.739899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.739899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.410331 (E_RNA) where: Base-Base interactions energy: -1281.464 where: short stacking energy: -495.658 Base-Backbone interact. energy: -2.322 local terms energy: -574.624268 where: bonds (distance) C4'-P energy: -106.911 bonds (distance) P-C4' energy: -127.163 flat angles C4'-P-C4' energy: -125.374 flat angles P-C4'-P energy: -65.422 tors. eta vs tors. theta energy: -149.755 Dist. restrs. and SS energy: 11.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1844.441291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.441291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.426426 (E_RNA) where: Base-Base interactions energy: -1317.772 where: short stacking energy: -523.716 Base-Backbone interact. energy: -4.951 local terms energy: -537.703819 where: bonds (distance) C4'-P energy: -93.164 bonds (distance) P-C4' energy: -96.097 flat angles C4'-P-C4' energy: -129.718 flat angles P-C4'-P energy: -73.785 tors. eta vs tors. theta energy: -144.941 Dist. restrs. and SS energy: 15.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1672.629994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.629994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.782820 (E_RNA) where: Base-Base interactions energy: -1199.302 where: short stacking energy: -488.829 Base-Backbone interact. energy: -1.654 local terms energy: -503.826561 where: bonds (distance) C4'-P energy: -95.967 bonds (distance) P-C4' energy: -115.128 flat angles C4'-P-C4' energy: -117.235 flat angles P-C4'-P energy: -58.336 tors. eta vs tors. theta energy: -117.161 Dist. restrs. and SS energy: 32.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1434.360710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.360710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.365630 (E_RNA) where: Base-Base interactions energy: -997.614 where: short stacking energy: -400.859 Base-Backbone interact. energy: -1.526 local terms energy: -472.225449 where: bonds (distance) C4'-P energy: -114.264 bonds (distance) P-C4' energy: -107.876 flat angles C4'-P-C4' energy: -103.368 flat angles P-C4'-P energy: -57.727 tors. eta vs tors. theta energy: -88.991 Dist. restrs. and SS energy: 37.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1445.520868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.520868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.701615 (E_RNA) where: Base-Base interactions energy: -1014.940 where: short stacking energy: -436.280 Base-Backbone interact. energy: 0.854 local terms energy: -459.615833 where: bonds (distance) C4'-P energy: -86.232 bonds (distance) P-C4' energy: -95.753 flat angles C4'-P-C4' energy: -111.254 flat angles P-C4'-P energy: -57.919 tors. eta vs tors. theta energy: -108.457 Dist. restrs. and SS energy: 28.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -2280.109896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.109896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.867919 (E_RNA) where: Base-Base interactions energy: -1620.058 where: short stacking energy: -647.179 Base-Backbone interact. energy: 2.106 local terms energy: -672.916296 where: bonds (distance) C4'-P energy: -130.405 bonds (distance) P-C4' energy: -120.179 flat angles C4'-P-C4' energy: -144.911 flat angles P-C4'-P energy: -99.741 tors. eta vs tors. theta energy: -177.680 Dist. restrs. and SS energy: 10.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -2197.589277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.589277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.784681 (E_RNA) where: Base-Base interactions energy: -1564.414 where: short stacking energy: -633.333 Base-Backbone interact. energy: -3.671 local terms energy: -653.699861 where: bonds (distance) C4'-P energy: -109.556 bonds (distance) P-C4' energy: -113.257 flat angles C4'-P-C4' energy: -144.703 flat angles P-C4'-P energy: -98.118 tors. eta vs tors. theta energy: -188.066 Dist. restrs. and SS energy: 24.195 (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: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -2122.661481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.661481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.583295 (E_RNA) where: Base-Base interactions energy: -1502.927 where: short stacking energy: -589.048 Base-Backbone interact. energy: -1.353 local terms energy: -641.303006 where: bonds (distance) C4'-P energy: -120.217 bonds (distance) P-C4' energy: -120.139 flat angles C4'-P-C4' energy: -131.365 flat angles P-C4'-P energy: -91.932 tors. eta vs tors. theta energy: -177.650 Dist. restrs. and SS energy: 22.922 (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: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -2026.132166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.132166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.249861 (E_RNA) where: Base-Base interactions energy: -1420.566 where: short stacking energy: -582.535 Base-Backbone interact. energy: 0.583 local terms energy: -620.266881 where: bonds (distance) C4'-P energy: -113.639 bonds (distance) P-C4' energy: -119.706 flat angles C4'-P-C4' energy: -133.099 flat angles P-C4'-P energy: -80.805 tors. eta vs tors. theta energy: -173.019 Dist. restrs. and SS energy: 14.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -2020.117783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.117783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.137926 (E_RNA) where: Base-Base interactions energy: -1431.380 where: short stacking energy: -586.073 Base-Backbone interact. energy: -3.922 local terms energy: -605.836788 where: bonds (distance) C4'-P energy: -108.932 bonds (distance) P-C4' energy: -114.236 flat angles C4'-P-C4' energy: -122.343 flat angles P-C4'-P energy: -91.148 tors. eta vs tors. theta energy: -169.178 Dist. restrs. and SS energy: 21.020 (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: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1863.958985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.958985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.098332 (E_RNA) where: Base-Base interactions energy: -1301.000 where: short stacking energy: -511.877 Base-Backbone interact. energy: -0.965 local terms energy: -571.133817 where: bonds (distance) C4'-P energy: -105.754 bonds (distance) P-C4' energy: -119.074 flat angles C4'-P-C4' energy: -121.422 flat angles P-C4'-P energy: -83.204 tors. eta vs tors. theta energy: -141.680 Dist. restrs. and SS energy: 9.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1769.426463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.426463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.671159 (E_RNA) where: Base-Base interactions energy: -1233.123 where: short stacking energy: -494.826 Base-Backbone interact. energy: -3.970 local terms energy: -542.578513 where: bonds (distance) C4'-P energy: -103.505 bonds (distance) P-C4' energy: -92.142 flat angles C4'-P-C4' energy: -115.729 flat angles P-C4'-P energy: -88.688 tors. eta vs tors. theta energy: -142.514 Dist. restrs. and SS energy: 10.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1696.606551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.606551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.340186 (E_RNA) where: Base-Base interactions energy: -1210.584 where: short stacking energy: -482.525 Base-Backbone interact. energy: 0.464 local terms energy: -499.220240 where: bonds (distance) C4'-P energy: -104.947 bonds (distance) P-C4' energy: -95.176 flat angles C4'-P-C4' energy: -112.581 flat angles P-C4'-P energy: -55.163 tors. eta vs tors. theta energy: -131.354 Dist. restrs. and SS energy: 12.734 (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: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1463.972492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.972492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.116011 (E_RNA) where: Base-Base interactions energy: -1023.846 where: short stacking energy: -405.512 Base-Backbone interact. energy: 0.544 local terms energy: -475.813636 where: bonds (distance) C4'-P energy: -95.560 bonds (distance) P-C4' energy: -109.528 flat angles C4'-P-C4' energy: -83.131 flat angles P-C4'-P energy: -71.365 tors. eta vs tors. theta energy: -116.230 Dist. restrs. and SS energy: 35.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1424.867413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.867413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.453320 (E_RNA) where: Base-Base interactions energy: -1001.252 where: short stacking energy: -409.657 Base-Backbone interact. energy: -5.405 local terms energy: -442.796530 where: bonds (distance) C4'-P energy: -89.739 bonds (distance) P-C4' energy: -88.106 flat angles C4'-P-C4' energy: -95.217 flat angles P-C4'-P energy: -65.393 tors. eta vs tors. theta energy: -104.343 Dist. restrs. and SS energy: 24.586 (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: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -2273.241616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.241616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.659199 (E_RNA) where: Base-Base interactions energy: -1613.817 where: short stacking energy: -641.435 Base-Backbone interact. energy: -3.467 local terms energy: -666.375313 where: bonds (distance) C4'-P energy: -119.651 bonds (distance) P-C4' energy: -128.052 flat angles C4'-P-C4' energy: -136.749 flat angles P-C4'-P energy: -96.135 tors. eta vs tors. theta energy: -185.790 Dist. restrs. and SS energy: 10.418 (S_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: 353 Temperature: 0.950000 Total energy: -2196.935117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.935117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.369533 (E_RNA) where: Base-Base interactions energy: -1526.726 where: short stacking energy: -630.981 Base-Backbone interact. energy: -5.960 local terms energy: -691.683290 where: bonds (distance) C4'-P energy: -136.466 bonds (distance) P-C4' energy: -137.560 flat angles C4'-P-C4' energy: -143.518 flat angles P-C4'-P energy: -89.617 tors. eta vs tors. theta energy: -184.522 Dist. restrs. and SS energy: 27.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -2078.966012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.966012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.271424 (E_RNA) where: Base-Base interactions energy: -1456.765 where: short stacking energy: -603.884 Base-Backbone interact. energy: -7.723 local terms energy: -637.783224 where: bonds (distance) C4'-P energy: -124.380 bonds (distance) P-C4' energy: -123.345 flat angles C4'-P-C4' energy: -128.570 flat angles P-C4'-P energy: -86.949 tors. eta vs tors. theta energy: -174.538 Dist. restrs. and SS energy: 23.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -2031.513361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.513361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.903329 (E_RNA) where: Base-Base interactions energy: -1457.539 where: short stacking energy: -578.568 Base-Backbone interact. energy: 0.547 local terms energy: -594.911272 where: bonds (distance) C4'-P energy: -112.813 bonds (distance) P-C4' energy: -112.049 flat angles C4'-P-C4' energy: -122.708 flat angles P-C4'-P energy: -86.705 tors. eta vs tors. theta energy: -160.637 Dist. restrs. and SS energy: 20.390 (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: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1982.107601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.107601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.883040 (E_RNA) where: Base-Base interactions energy: -1382.367 where: short stacking energy: -567.777 Base-Backbone interact. energy: -2.588 local terms energy: -617.928009 where: bonds (distance) C4'-P energy: -116.968 bonds (distance) P-C4' energy: -116.280 flat angles C4'-P-C4' energy: -128.141 flat angles P-C4'-P energy: -88.324 tors. eta vs tors. theta energy: -168.215 Dist. restrs. and SS energy: 20.775 (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: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1822.615660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.615660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.635069 (E_RNA) where: Base-Base interactions energy: -1282.641 where: short stacking energy: -508.559 Base-Backbone interact. energy: -0.835 local terms energy: -553.159108 where: bonds (distance) C4'-P energy: -96.294 bonds (distance) P-C4' energy: -122.509 flat angles C4'-P-C4' energy: -116.493 flat angles P-C4'-P energy: -75.732 tors. eta vs tors. theta energy: -142.131 Dist. restrs. and SS energy: 14.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1786.979711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.979711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.172356 (E_RNA) where: Base-Base interactions energy: -1289.023 where: short stacking energy: -520.632 Base-Backbone interact. energy: -0.729 local terms energy: -514.420507 where: bonds (distance) C4'-P energy: -86.000 bonds (distance) P-C4' energy: -91.825 flat angles C4'-P-C4' energy: -110.046 flat angles P-C4'-P energy: -83.045 tors. eta vs tors. theta energy: -143.505 Dist. restrs. and SS energy: 17.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1674.679341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.679341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.184337 (E_RNA) where: Base-Base interactions energy: -1199.395 where: short stacking energy: -476.300 Base-Backbone interact. energy: 8.185 local terms energy: -502.973491 where: bonds (distance) C4'-P energy: -105.853 bonds (distance) P-C4' energy: -94.211 flat angles C4'-P-C4' energy: -104.898 flat angles P-C4'-P energy: -60.415 tors. eta vs tors. theta energy: -137.597 Dist. restrs. and SS energy: 19.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1474.385181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.385181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.194171 (E_RNA) where: Base-Base interactions energy: -1048.769 where: short stacking energy: -415.448 Base-Backbone interact. energy: -2.268 local terms energy: -449.156717 where: bonds (distance) C4'-P energy: -90.628 bonds (distance) P-C4' energy: -106.052 flat angles C4'-P-C4' energy: -83.768 flat angles P-C4'-P energy: -68.404 tors. eta vs tors. theta energy: -100.304 Dist. restrs. and SS energy: 25.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1452.969372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.969372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.552715 (E_RNA) where: Base-Base interactions energy: -1023.768 where: short stacking energy: -376.788 Base-Backbone interact. energy: 1.814 local terms energy: -456.598902 where: bonds (distance) C4'-P energy: -97.618 bonds (distance) P-C4' energy: -98.028 flat angles C4'-P-C4' energy: -94.366 flat angles P-C4'-P energy: -71.662 tors. eta vs tors. theta energy: -94.925 Dist. restrs. and SS energy: 25.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -2257.638196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.638196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.913694 (E_RNA) where: Base-Base interactions energy: -1611.763 where: short stacking energy: -654.140 Base-Backbone interact. energy: 0.322 local terms energy: -655.472864 where: bonds (distance) C4'-P energy: -98.376 bonds (distance) P-C4' energy: -126.440 flat angles C4'-P-C4' energy: -144.053 flat angles P-C4'-P energy: -107.277 tors. eta vs tors. theta energy: -179.327 Dist. restrs. and SS energy: 9.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -2186.857321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.857321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.692171 (E_RNA) where: Base-Base interactions energy: -1550.595 where: short stacking energy: -632.605 Base-Backbone interact. energy: -0.848 local terms energy: -664.249642 where: bonds (distance) C4'-P energy: -107.486 bonds (distance) P-C4' energy: -126.618 flat angles C4'-P-C4' energy: -137.912 flat angles P-C4'-P energy: -94.270 tors. eta vs tors. theta energy: -197.963 Dist. restrs. and SS energy: 28.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -2116.573875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.573875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.306526 (E_RNA) where: Base-Base interactions energy: -1481.532 where: short stacking energy: -608.115 Base-Backbone interact. energy: 1.786 local terms energy: -657.560323 where: bonds (distance) C4'-P energy: -119.292 bonds (distance) P-C4' energy: -122.170 flat angles C4'-P-C4' energy: -138.963 flat angles P-C4'-P energy: -98.508 tors. eta vs tors. theta energy: -178.627 Dist. restrs. and SS energy: 20.733 (S_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: 354 Temperature: 1.050000 Total energy: -2019.070212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.070212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.824422 (E_RNA) where: Base-Base interactions energy: -1432.186 where: short stacking energy: -570.133 Base-Backbone interact. energy: -3.427 local terms energy: -604.211105 where: bonds (distance) C4'-P energy: -113.657 bonds (distance) P-C4' energy: -104.343 flat angles C4'-P-C4' energy: -136.845 flat angles P-C4'-P energy: -89.474 tors. eta vs tors. theta energy: -159.891 Dist. restrs. and SS energy: 20.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1973.100152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.100152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.579409 (E_RNA) where: Base-Base interactions energy: -1380.773 where: short stacking energy: -570.843 Base-Backbone interact. energy: 0.765 local terms energy: -609.571146 where: bonds (distance) C4'-P energy: -113.469 bonds (distance) P-C4' energy: -123.296 flat angles C4'-P-C4' energy: -124.357 flat angles P-C4'-P energy: -80.023 tors. eta vs tors. theta energy: -168.426 Dist. restrs. and SS energy: 16.479 (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: 354 Temperature: 1.150000 Total energy: -1863.752720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.752720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.420521 (E_RNA) where: Base-Base interactions energy: -1324.627 where: short stacking energy: -536.271 Base-Backbone interact. energy: -0.190 local terms energy: -550.602936 where: bonds (distance) C4'-P energy: -102.497 bonds (distance) P-C4' energy: -99.171 flat angles C4'-P-C4' energy: -130.484 flat angles P-C4'-P energy: -72.011 tors. eta vs tors. theta energy: -146.440 Dist. restrs. and SS energy: 11.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1817.216758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.216758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.070010 (E_RNA) where: Base-Base interactions energy: -1292.567 where: short stacking energy: -524.555 Base-Backbone interact. energy: 2.267 local terms energy: -544.770010 where: bonds (distance) C4'-P energy: -83.177 bonds (distance) P-C4' energy: -109.444 flat angles C4'-P-C4' energy: -128.716 flat angles P-C4'-P energy: -81.314 tors. eta vs tors. theta energy: -142.119 Dist. restrs. and SS energy: 17.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1687.915804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.915804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.869592 (E_RNA) where: Base-Base interactions energy: -1193.761 where: short stacking energy: -476.522 Base-Backbone interact. energy: -0.506 local terms energy: -515.601972 where: bonds (distance) C4'-P energy: -100.996 bonds (distance) P-C4' energy: -96.927 flat angles C4'-P-C4' energy: -116.712 flat angles P-C4'-P energy: -67.474 tors. eta vs tors. theta energy: -133.493 Dist. restrs. and SS energy: 21.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1492.933438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.933438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.027084 (E_RNA) where: Base-Base interactions energy: -1027.151 where: short stacking energy: -408.270 Base-Backbone interact. energy: 0.409 local terms energy: -485.285178 where: bonds (distance) C4'-P energy: -104.574 bonds (distance) P-C4' energy: -99.364 flat angles C4'-P-C4' energy: -115.790 flat angles P-C4'-P energy: -70.123 tors. eta vs tors. theta energy: -95.435 Dist. restrs. and SS energy: 19.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1401.256189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.256189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.379798 (E_RNA) where: Base-Base interactions energy: -984.968 where: short stacking energy: -378.553 Base-Backbone interact. energy: -3.744 local terms energy: -440.667783 where: bonds (distance) C4'-P energy: -92.508 bonds (distance) P-C4' energy: -86.879 flat angles C4'-P-C4' energy: -119.267 flat angles P-C4'-P energy: -50.698 tors. eta vs tors. theta energy: -91.317 Dist. restrs. and SS energy: 28.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -2270.685915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.685915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.816651 (E_RNA) where: Base-Base interactions energy: -1615.683 where: short stacking energy: -642.820 Base-Backbone interact. energy: -0.265 local terms energy: -664.868774 where: bonds (distance) C4'-P energy: -126.056 bonds (distance) P-C4' energy: -118.887 flat angles C4'-P-C4' energy: -140.575 flat angles P-C4'-P energy: -103.237 tors. eta vs tors. theta energy: -176.114 Dist. restrs. and SS energy: 10.131 (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: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -2186.732836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.732836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.710052 (E_RNA) where: Base-Base interactions energy: -1564.759 where: short stacking energy: -634.419 Base-Backbone interact. energy: -1.409 local terms energy: -649.542100 where: bonds (distance) C4'-P energy: -122.907 bonds (distance) P-C4' energy: -115.539 flat angles C4'-P-C4' energy: -146.678 flat angles P-C4'-P energy: -72.019 tors. eta vs tors. theta energy: -192.398 Dist. restrs. and SS energy: 28.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -2133.893378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.893378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.955397 (E_RNA) where: Base-Base interactions energy: -1497.277 where: short stacking energy: -609.999 Base-Backbone interact. energy: -0.327 local terms energy: -655.351449 where: bonds (distance) C4'-P energy: -121.151 bonds (distance) P-C4' energy: -104.939 flat angles C4'-P-C4' energy: -149.144 flat angles P-C4'-P energy: -97.370 tors. eta vs tors. theta energy: -182.746 Dist. restrs. and SS energy: 19.062 (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: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -2031.590442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.590442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.924335 (E_RNA) where: Base-Base interactions energy: -1427.732 where: short stacking energy: -592.026 Base-Backbone interact. energy: -4.603 local terms energy: -621.589259 where: bonds (distance) C4'-P energy: -119.755 bonds (distance) P-C4' energy: -120.684 flat angles C4'-P-C4' energy: -136.793 flat angles P-C4'-P energy: -80.614 tors. eta vs tors. theta energy: -163.743 Dist. restrs. and SS energy: 22.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1989.521790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.521790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.255171 (E_RNA) where: Base-Base interactions energy: -1379.326 where: short stacking energy: -569.154 Base-Backbone interact. energy: -1.137 local terms energy: -622.792410 where: bonds (distance) C4'-P energy: -111.004 bonds (distance) P-C4' energy: -123.492 flat angles C4'-P-C4' energy: -138.140 flat angles P-C4'-P energy: -77.460 tors. eta vs tors. theta energy: -172.695 Dist. restrs. and SS energy: 13.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1865.595131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.595131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.223239 (E_RNA) where: Base-Base interactions energy: -1292.070 where: short stacking energy: -543.181 Base-Backbone interact. energy: -3.423 local terms energy: -581.730073 where: bonds (distance) C4'-P energy: -121.047 bonds (distance) P-C4' energy: -116.435 flat angles C4'-P-C4' energy: -114.467 flat angles P-C4'-P energy: -66.089 tors. eta vs tors. theta energy: -163.691 Dist. restrs. and SS energy: 11.628 (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: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1788.809272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.809272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.207026 (E_RNA) where: Base-Base interactions energy: -1263.844 where: short stacking energy: -486.983 Base-Backbone interact. energy: -2.514 local terms energy: -531.848842 where: bonds (distance) C4'-P energy: -99.947 bonds (distance) P-C4' energy: -111.392 flat angles C4'-P-C4' energy: -118.883 flat angles P-C4'-P energy: -80.705 tors. eta vs tors. theta energy: -120.921 Dist. restrs. and SS energy: 9.398 (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: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1681.616366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.616366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.822884 (E_RNA) where: Base-Base interactions energy: -1168.813 where: short stacking energy: -451.546 Base-Backbone interact. energy: -0.114 local terms energy: -529.896206 where: bonds (distance) C4'-P energy: -110.166 bonds (distance) P-C4' energy: -109.358 flat angles C4'-P-C4' energy: -123.455 flat angles P-C4'-P energy: -73.617 tors. eta vs tors. theta energy: -113.300 Dist. restrs. and SS energy: 17.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1471.551969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.551969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.806089 (E_RNA) where: Base-Base interactions energy: -1033.599 where: short stacking energy: -418.395 Base-Backbone interact. energy: -1.107 local terms energy: -455.100296 where: bonds (distance) C4'-P energy: -76.327 bonds (distance) P-C4' energy: -118.117 flat angles C4'-P-C4' energy: -93.709 flat angles P-C4'-P energy: -59.494 tors. eta vs tors. theta energy: -107.454 Dist. restrs. and SS energy: 18.254 (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: 355 Temperature: 1.350000 Total energy: -1394.649597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.649597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.087623 (E_RNA) where: Base-Base interactions energy: -973.675 where: short stacking energy: -357.926 Base-Backbone interact. energy: -0.572 local terms energy: -450.840612 where: bonds (distance) C4'-P energy: -106.143 bonds (distance) P-C4' energy: -97.047 flat angles C4'-P-C4' energy: -94.430 flat angles P-C4'-P energy: -47.777 tors. eta vs tors. theta energy: -105.444 Dist. restrs. and SS energy: 30.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -2265.378589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.378589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.701101 (E_RNA) where: Base-Base interactions energy: -1586.634 where: short stacking energy: -645.060 Base-Backbone interact. energy: -1.348 local terms energy: -687.718947 where: bonds (distance) C4'-P energy: -132.371 bonds (distance) P-C4' energy: -132.600 flat angles C4'-P-C4' energy: -146.507 flat angles P-C4'-P energy: -92.719 tors. eta vs tors. theta energy: -183.522 Dist. restrs. and SS energy: 10.323 (S_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: 356 Temperature: 0.950000 Total energy: -2203.256264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.256264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.293132 (E_RNA) where: Base-Base interactions energy: -1564.979 where: short stacking energy: -624.045 Base-Backbone interact. energy: -1.432 local terms energy: -661.882409 where: bonds (distance) C4'-P energy: -127.690 bonds (distance) P-C4' energy: -117.116 flat angles C4'-P-C4' energy: -136.169 flat angles P-C4'-P energy: -95.019 tors. eta vs tors. theta energy: -185.888 Dist. restrs. and SS energy: 25.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -2121.924327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.924327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.132423 (E_RNA) where: Base-Base interactions energy: -1501.655 where: short stacking energy: -584.071 Base-Backbone interact. energy: -2.148 local terms energy: -635.329705 where: bonds (distance) C4'-P energy: -123.348 bonds (distance) P-C4' energy: -121.328 flat angles C4'-P-C4' energy: -135.857 flat angles P-C4'-P energy: -87.021 tors. eta vs tors. theta energy: -167.775 Dist. restrs. and SS energy: 17.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1982.095515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.095515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.625153 (E_RNA) where: Base-Base interactions energy: -1408.482 where: short stacking energy: -554.905 Base-Backbone interact. energy: -3.299 local terms energy: -585.844012 where: bonds (distance) C4'-P energy: -106.677 bonds (distance) P-C4' energy: -117.056 flat angles C4'-P-C4' energy: -125.743 flat angles P-C4'-P energy: -83.713 tors. eta vs tors. theta energy: -152.655 Dist. restrs. and SS energy: 15.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1962.659637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.659637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.127118 (E_RNA) where: Base-Base interactions energy: -1373.247 where: short stacking energy: -571.596 Base-Backbone interact. energy: -2.414 local terms energy: -603.466838 where: bonds (distance) C4'-P energy: -112.942 bonds (distance) P-C4' energy: -106.014 flat angles C4'-P-C4' energy: -127.410 flat angles P-C4'-P energy: -86.952 tors. eta vs tors. theta energy: -170.150 Dist. restrs. and SS energy: 16.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1878.154236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.154236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.748418 (E_RNA) where: Base-Base interactions energy: -1311.756 where: short stacking energy: -530.971 Base-Backbone interact. energy: 0.081 local terms energy: -581.073786 where: bonds (distance) C4'-P energy: -98.102 bonds (distance) P-C4' energy: -117.260 flat angles C4'-P-C4' energy: -128.648 flat angles P-C4'-P energy: -81.786 tors. eta vs tors. theta energy: -155.278 Dist. restrs. and SS energy: 14.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1800.234348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.234348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.000054 (E_RNA) where: Base-Base interactions energy: -1280.894 where: short stacking energy: -510.456 Base-Backbone interact. energy: 7.918 local terms energy: -541.024246 where: bonds (distance) C4'-P energy: -111.396 bonds (distance) P-C4' energy: -103.608 flat angles C4'-P-C4' energy: -124.655 flat angles P-C4'-P energy: -68.939 tors. eta vs tors. theta energy: -132.426 Dist. restrs. and SS energy: 13.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1704.569069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.569069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.839509 (E_RNA) where: Base-Base interactions energy: -1201.817 where: short stacking energy: -488.143 Base-Backbone interact. energy: 0.356 local terms energy: -519.378314 where: bonds (distance) C4'-P energy: -97.114 bonds (distance) P-C4' energy: -107.751 flat angles C4'-P-C4' energy: -118.171 flat angles P-C4'-P energy: -64.345 tors. eta vs tors. theta energy: -131.996 Dist. restrs. and SS energy: 16.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1534.889555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.889555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.758216 (E_RNA) where: Base-Base interactions energy: -1086.146 where: short stacking energy: -444.070 Base-Backbone interact. energy: -4.711 local terms energy: -468.901378 where: bonds (distance) C4'-P energy: -84.685 bonds (distance) P-C4' energy: -98.300 flat angles C4'-P-C4' energy: -100.920 flat angles P-C4'-P energy: -70.786 tors. eta vs tors. theta energy: -114.210 Dist. restrs. and SS energy: 24.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1330.853822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.853822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.734440 (E_RNA) where: Base-Base interactions energy: -909.477 where: short stacking energy: -369.962 Base-Backbone interact. energy: -2.626 local terms energy: -444.630515 where: bonds (distance) C4'-P energy: -89.076 bonds (distance) P-C4' energy: -106.842 flat angles C4'-P-C4' energy: -98.992 flat angles P-C4'-P energy: -63.844 tors. eta vs tors. theta energy: -85.877 Dist. restrs. and SS energy: 25.881 (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: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -2258.134288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.134288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.998539 (E_RNA) where: Base-Base interactions energy: -1611.682 where: short stacking energy: -639.848 Base-Backbone interact. energy: -3.462 local terms energy: -653.855000 where: bonds (distance) C4'-P energy: -110.514 bonds (distance) P-C4' energy: -127.768 flat angles C4'-P-C4' energy: -143.355 flat angles P-C4'-P energy: -93.326 tors. eta vs tors. theta energy: -178.891 Dist. restrs. and SS energy: 10.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -2205.951331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.951331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.194702 (E_RNA) where: Base-Base interactions energy: -1570.362 where: short stacking energy: -631.001 Base-Backbone interact. energy: 2.707 local terms energy: -664.539495 where: bonds (distance) C4'-P energy: -107.701 bonds (distance) P-C4' energy: -135.593 flat angles C4'-P-C4' energy: -144.512 flat angles P-C4'-P energy: -83.994 tors. eta vs tors. theta energy: -192.739 Dist. restrs. and SS energy: 26.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -2130.057741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.057741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.129209 (E_RNA) where: Base-Base interactions energy: -1496.532 where: short stacking energy: -598.216 Base-Backbone interact. energy: -3.897 local terms energy: -648.700357 where: bonds (distance) C4'-P energy: -121.270 bonds (distance) P-C4' energy: -125.601 flat angles C4'-P-C4' energy: -134.212 flat angles P-C4'-P energy: -93.693 tors. eta vs tors. theta energy: -173.924 Dist. restrs. and SS energy: 19.071 (S_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: 357 Temperature: 1.050000 Total energy: -2014.049376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.049376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.791444 (E_RNA) where: Base-Base interactions energy: -1427.404 where: short stacking energy: -573.455 Base-Backbone interact. energy: 0.733 local terms energy: -606.120511 where: bonds (distance) C4'-P energy: -112.389 bonds (distance) P-C4' energy: -111.655 flat angles C4'-P-C4' energy: -132.853 flat angles P-C4'-P energy: -83.463 tors. eta vs tors. theta energy: -165.762 Dist. restrs. and SS energy: 18.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -2008.827143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.827143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.170926 (E_RNA) where: Base-Base interactions energy: -1423.974 where: short stacking energy: -576.269 Base-Backbone interact. energy: -4.603 local terms energy: -597.593782 where: bonds (distance) C4'-P energy: -106.007 bonds (distance) P-C4' energy: -108.575 flat angles C4'-P-C4' energy: -131.618 flat angles P-C4'-P energy: -85.080 tors. eta vs tors. theta energy: -166.313 Dist. restrs. and SS energy: 17.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1823.784203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.784203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.883500 (E_RNA) where: Base-Base interactions energy: -1299.023 where: short stacking energy: -542.560 Base-Backbone interact. energy: 0.591 local terms energy: -537.451566 where: bonds (distance) C4'-P energy: -95.614 bonds (distance) P-C4' energy: -104.100 flat angles C4'-P-C4' energy: -116.921 flat angles P-C4'-P energy: -66.333 tors. eta vs tors. theta energy: -154.482 Dist. restrs. and SS energy: 12.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1780.684737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.684737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.586543 (E_RNA) where: Base-Base interactions energy: -1264.921 where: short stacking energy: -488.558 Base-Backbone interact. energy: -2.729 local terms energy: -525.936702 where: bonds (distance) C4'-P energy: -86.183 bonds (distance) P-C4' energy: -104.018 flat angles C4'-P-C4' energy: -121.843 flat angles P-C4'-P energy: -75.673 tors. eta vs tors. theta energy: -138.220 Dist. restrs. and SS energy: 12.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1697.155951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.155951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.425912 (E_RNA) where: Base-Base interactions energy: -1230.262 where: short stacking energy: -473.710 Base-Backbone interact. energy: -4.230 local terms energy: -480.933608 where: bonds (distance) C4'-P energy: -88.687 bonds (distance) P-C4' energy: -92.421 flat angles C4'-P-C4' energy: -117.550 flat angles P-C4'-P energy: -55.923 tors. eta vs tors. theta energy: -126.351 Dist. restrs. and SS energy: 18.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1485.236616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.236616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.626465 (E_RNA) where: Base-Base interactions energy: -1046.379 where: short stacking energy: -393.298 Base-Backbone interact. energy: -1.076 local terms energy: -452.171631 where: bonds (distance) C4'-P energy: -97.914 bonds (distance) P-C4' energy: -92.922 flat angles C4'-P-C4' energy: -117.302 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -100.933 Dist. restrs. and SS energy: 14.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1377.431550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.431550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.124172 (E_RNA) where: Base-Base interactions energy: -977.068 where: short stacking energy: -387.398 Base-Backbone interact. energy: -3.095 local terms energy: -421.961553 where: bonds (distance) C4'-P energy: -82.680 bonds (distance) P-C4' energy: -88.052 flat angles C4'-P-C4' energy: -105.701 flat angles P-C4'-P energy: -57.306 tors. eta vs tors. theta energy: -88.223 Dist. restrs. and SS energy: 24.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -2260.031226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.031226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.616886 (E_RNA) where: Base-Base interactions energy: -1584.560 where: short stacking energy: -648.775 Base-Backbone interact. energy: 2.247 local terms energy: -689.303451 where: bonds (distance) C4'-P energy: -130.420 bonds (distance) P-C4' energy: -128.894 flat angles C4'-P-C4' energy: -148.489 flat angles P-C4'-P energy: -99.864 tors. eta vs tors. theta energy: -181.636 Dist. restrs. and SS energy: 11.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -2187.699383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.699383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.628423 (E_RNA) where: Base-Base interactions energy: -1559.856 where: short stacking energy: -636.047 Base-Backbone interact. energy: -0.872 local terms energy: -651.901350 where: bonds (distance) C4'-P energy: -114.799 bonds (distance) P-C4' energy: -117.424 flat angles C4'-P-C4' energy: -138.394 flat angles P-C4'-P energy: -98.231 tors. eta vs tors. theta energy: -183.054 Dist. restrs. and SS energy: 24.929 (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: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -2152.323586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.323586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.238107 (E_RNA) where: Base-Base interactions energy: -1518.675 where: short stacking energy: -589.683 Base-Backbone interact. energy: -3.406 local terms energy: -650.157060 where: bonds (distance) C4'-P energy: -123.309 bonds (distance) P-C4' energy: -127.680 flat angles C4'-P-C4' energy: -142.521 flat angles P-C4'-P energy: -78.181 tors. eta vs tors. theta energy: -178.466 Dist. restrs. and SS energy: 19.915 (S_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: 358 Temperature: 1.050000 Total energy: -2035.070887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.070887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.012782 (E_RNA) where: Base-Base interactions energy: -1438.180 where: short stacking energy: -574.236 Base-Backbone interact. energy: 0.347 local terms energy: -614.179151 where: bonds (distance) C4'-P energy: -118.252 bonds (distance) P-C4' energy: -113.168 flat angles C4'-P-C4' energy: -126.897 flat angles P-C4'-P energy: -88.613 tors. eta vs tors. theta energy: -167.250 Dist. restrs. and SS energy: 16.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -2020.768963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.768963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.405370 (E_RNA) where: Base-Base interactions energy: -1427.726 where: short stacking energy: -563.857 Base-Backbone interact. energy: -3.787 local terms energy: -609.892874 where: bonds (distance) C4'-P energy: -124.534 bonds (distance) P-C4' energy: -112.714 flat angles C4'-P-C4' energy: -133.182 flat angles P-C4'-P energy: -74.446 tors. eta vs tors. theta energy: -165.016 Dist. restrs. and SS energy: 20.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1803.141610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.141610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.144225 (E_RNA) where: Base-Base interactions energy: -1248.313 where: short stacking energy: -503.950 Base-Backbone interact. energy: -2.988 local terms energy: -561.843264 where: bonds (distance) C4'-P energy: -121.816 bonds (distance) P-C4' energy: -90.092 flat angles C4'-P-C4' energy: -126.597 flat angles P-C4'-P energy: -79.848 tors. eta vs tors. theta energy: -143.490 Dist. restrs. and SS energy: 10.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1757.026756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.026756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.158511 (E_RNA) where: Base-Base interactions energy: -1227.485 where: short stacking energy: -470.200 Base-Backbone interact. energy: 1.412 local terms energy: -542.085398 where: bonds (distance) C4'-P energy: -111.093 bonds (distance) P-C4' energy: -108.101 flat angles C4'-P-C4' energy: -113.490 flat angles P-C4'-P energy: -81.088 tors. eta vs tors. theta energy: -128.314 Dist. restrs. and SS energy: 11.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1659.660459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.660459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.495656 (E_RNA) where: Base-Base interactions energy: -1141.755 where: short stacking energy: -430.253 Base-Backbone interact. energy: 3.276 local terms energy: -539.017172 where: bonds (distance) C4'-P energy: -101.585 bonds (distance) P-C4' energy: -113.910 flat angles C4'-P-C4' energy: -111.470 flat angles P-C4'-P energy: -88.397 tors. eta vs tors. theta energy: -123.655 Dist. restrs. and SS energy: 17.835 (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: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1491.505973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.505973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.084497 (E_RNA) where: Base-Base interactions energy: -1062.821 where: short stacking energy: -448.304 Base-Backbone interact. energy: 7.594 local terms energy: -462.857839 where: bonds (distance) C4'-P energy: -100.855 bonds (distance) P-C4' energy: -74.851 flat angles C4'-P-C4' energy: -107.585 flat angles P-C4'-P energy: -70.274 tors. eta vs tors. theta energy: -109.293 Dist. restrs. and SS energy: 26.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1357.576276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.576276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.565532 (E_RNA) where: Base-Base interactions energy: -951.251 where: short stacking energy: -355.082 Base-Backbone interact. energy: -2.511 local terms energy: -435.804191 where: bonds (distance) C4'-P energy: -83.216 bonds (distance) P-C4' energy: -87.827 flat angles C4'-P-C4' energy: -115.943 flat angles P-C4'-P energy: -64.838 tors. eta vs tors. theta energy: -83.980 Dist. restrs. and SS energy: 31.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -2269.967624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.967624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.170335 (E_RNA) where: Base-Base interactions energy: -1600.466 where: short stacking energy: -666.324 Base-Backbone interact. energy: -0.827 local terms energy: -679.878008 where: bonds (distance) C4'-P energy: -132.502 bonds (distance) P-C4' energy: -120.688 flat angles C4'-P-C4' energy: -146.991 flat angles P-C4'-P energy: -93.059 tors. eta vs tors. theta energy: -186.638 Dist. restrs. and SS energy: 11.203 (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: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -2186.797075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.797075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.678069 (E_RNA) where: Base-Base interactions energy: -1534.620 where: short stacking energy: -655.345 Base-Backbone interact. energy: -2.589 local terms energy: -673.468821 where: bonds (distance) C4'-P energy: -127.619 bonds (distance) P-C4' energy: -122.465 flat angles C4'-P-C4' energy: -140.503 flat angles P-C4'-P energy: -91.417 tors. eta vs tors. theta energy: -191.464 Dist. restrs. and SS energy: 23.881 (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: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -2110.445619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.445619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.706393 (E_RNA) where: Base-Base interactions energy: -1484.049 where: short stacking energy: -592.747 Base-Backbone interact. energy: -2.318 local terms energy: -643.339056 where: bonds (distance) C4'-P energy: -101.654 bonds (distance) P-C4' energy: -136.073 flat angles C4'-P-C4' energy: -140.336 flat angles P-C4'-P energy: -96.507 tors. eta vs tors. theta energy: -168.769 Dist. restrs. and SS energy: 19.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -2020.528040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.528040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.550584 (E_RNA) where: Base-Base interactions energy: -1422.702 where: short stacking energy: -581.917 Base-Backbone interact. energy: -0.291 local terms energy: -615.557153 where: bonds (distance) C4'-P energy: -117.446 bonds (distance) P-C4' energy: -114.569 flat angles C4'-P-C4' energy: -128.790 flat angles P-C4'-P energy: -84.227 tors. eta vs tors. theta energy: -170.524 Dist. restrs. and SS energy: 18.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -2049.314574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.314574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.864645 (E_RNA) where: Base-Base interactions energy: -1421.995 where: short stacking energy: -588.105 Base-Backbone interact. energy: -2.005 local terms energy: -640.865388 where: bonds (distance) C4'-P energy: -116.005 bonds (distance) P-C4' energy: -119.129 flat angles C4'-P-C4' energy: -139.770 flat angles P-C4'-P energy: -84.532 tors. eta vs tors. theta energy: -181.429 Dist. restrs. and SS energy: 15.550 (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: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1831.484328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.484328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.536844 (E_RNA) where: Base-Base interactions energy: -1299.992 where: short stacking energy: -528.804 Base-Backbone interact. energy: 3.097 local terms energy: -548.641716 where: bonds (distance) C4'-P energy: -102.825 bonds (distance) P-C4' energy: -111.938 flat angles C4'-P-C4' energy: -117.179 flat angles P-C4'-P energy: -69.208 tors. eta vs tors. theta energy: -147.492 Dist. restrs. and SS energy: 14.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1702.856845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.856845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.497575 (E_RNA) where: Base-Base interactions energy: -1190.785 where: short stacking energy: -468.592 Base-Backbone interact. energy: -7.430 local terms energy: -514.281964 where: bonds (distance) C4'-P energy: -106.928 bonds (distance) P-C4' energy: -96.166 flat angles C4'-P-C4' energy: -109.724 flat angles P-C4'-P energy: -77.167 tors. eta vs tors. theta energy: -124.296 Dist. restrs. and SS energy: 9.641 (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: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1682.036107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.036107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.704262 (E_RNA) where: Base-Base interactions energy: -1202.396 where: short stacking energy: -479.241 Base-Backbone interact. energy: -3.413 local terms energy: -488.895978 where: bonds (distance) C4'-P energy: -61.142 bonds (distance) P-C4' energy: -111.008 flat angles C4'-P-C4' energy: -116.009 flat angles P-C4'-P energy: -79.661 tors. eta vs tors. theta energy: -121.075 Dist. restrs. and SS energy: 12.668 (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: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1525.167185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.167185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.589161 (E_RNA) where: Base-Base interactions energy: -1102.202 where: short stacking energy: -449.026 Base-Backbone interact. energy: -0.492 local terms energy: -465.895567 where: bonds (distance) C4'-P energy: -103.052 bonds (distance) P-C4' energy: -87.379 flat angles C4'-P-C4' energy: -117.759 flat angles P-C4'-P energy: -48.566 tors. eta vs tors. theta energy: -109.138 Dist. restrs. and SS energy: 43.422 (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: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1397.173301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.173301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.214336 (E_RNA) where: Base-Base interactions energy: -986.962 where: short stacking energy: -384.747 Base-Backbone interact. energy: -1.446 local terms energy: -435.806342 where: bonds (distance) C4'-P energy: -90.812 bonds (distance) P-C4' energy: -73.176 flat angles C4'-P-C4' energy: -110.567 flat angles P-C4'-P energy: -74.277 tors. eta vs tors. theta energy: -86.975 Dist. restrs. and SS energy: 27.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -2240.450962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.450962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.082840 (E_RNA) where: Base-Base interactions energy: -1592.496 where: short stacking energy: -633.567 Base-Backbone interact. energy: -2.090 local terms energy: -658.497261 where: bonds (distance) C4'-P energy: -127.161 bonds (distance) P-C4' energy: -127.003 flat angles C4'-P-C4' energy: -147.048 flat angles P-C4'-P energy: -86.049 tors. eta vs tors. theta energy: -171.236 Dist. restrs. and SS energy: 12.632 (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: 360 Temperature: 0.950000 Total energy: -2196.800437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.800437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.223671 (E_RNA) where: Base-Base interactions energy: -1546.836 where: short stacking energy: -620.674 Base-Backbone interact. energy: -1.440 local terms energy: -667.947641 where: bonds (distance) C4'-P energy: -118.911 bonds (distance) P-C4' energy: -127.183 flat angles C4'-P-C4' energy: -143.225 flat angles P-C4'-P energy: -96.419 tors. eta vs tors. theta energy: -182.209 Dist. restrs. and SS energy: 19.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -2109.747370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.747370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.916249 (E_RNA) where: Base-Base interactions energy: -1516.691 where: short stacking energy: -599.355 Base-Backbone interact. energy: 1.048 local terms energy: -615.272578 where: bonds (distance) C4'-P energy: -126.904 bonds (distance) P-C4' energy: -101.741 flat angles C4'-P-C4' energy: -130.375 flat angles P-C4'-P energy: -88.972 tors. eta vs tors. theta energy: -167.280 Dist. restrs. and SS energy: 21.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -2023.408408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.408408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.232823 (E_RNA) where: Base-Base interactions energy: -1433.530 where: short stacking energy: -569.920 Base-Backbone interact. energy: -2.813 local terms energy: -603.889943 where: bonds (distance) C4'-P energy: -101.923 bonds (distance) P-C4' energy: -128.795 flat angles C4'-P-C4' energy: -134.733 flat angles P-C4'-P energy: -71.021 tors. eta vs tors. theta energy: -167.418 Dist. restrs. and SS energy: 16.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -2046.317329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.317329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.082449 (E_RNA) where: Base-Base interactions energy: -1435.239 where: short stacking energy: -570.410 Base-Backbone interact. energy: -0.478 local terms energy: -624.365169 where: bonds (distance) C4'-P energy: -124.002 bonds (distance) P-C4' energy: -100.621 flat angles C4'-P-C4' energy: -136.421 flat angles P-C4'-P energy: -89.661 tors. eta vs tors. theta energy: -173.661 Dist. restrs. and SS energy: 13.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1891.310693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.310693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.499805 (E_RNA) where: Base-Base interactions energy: -1332.017 where: short stacking energy: -516.967 Base-Backbone interact. energy: -0.815 local terms energy: -567.667833 where: bonds (distance) C4'-P energy: -92.282 bonds (distance) P-C4' energy: -113.288 flat angles C4'-P-C4' energy: -122.433 flat angles P-C4'-P energy: -91.669 tors. eta vs tors. theta energy: -147.996 Dist. restrs. and SS energy: 9.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1705.549753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.549753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.529092 (E_RNA) where: Base-Base interactions energy: -1186.573 where: short stacking energy: -465.350 Base-Backbone interact. energy: -3.461 local terms energy: -536.494675 where: bonds (distance) C4'-P energy: -111.226 bonds (distance) P-C4' energy: -126.985 flat angles C4'-P-C4' energy: -106.360 flat angles P-C4'-P energy: -68.711 tors. eta vs tors. theta energy: -123.213 Dist. restrs. and SS energy: 20.979 (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: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1711.991872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.991872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.782468 (E_RNA) where: Base-Base interactions energy: -1204.101 where: short stacking energy: -480.635 Base-Backbone interact. energy: -0.295 local terms energy: -522.386250 where: bonds (distance) C4'-P energy: -100.082 bonds (distance) P-C4' energy: -101.011 flat angles C4'-P-C4' energy: -114.415 flat angles P-C4'-P energy: -74.412 tors. eta vs tors. theta energy: -132.467 Dist. restrs. and SS energy: 14.791 (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: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1565.345176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.345176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.304283 (E_RNA) where: Base-Base interactions energy: -1119.440 where: short stacking energy: -450.795 Base-Backbone interact. energy: 6.483 local terms energy: -477.347566 where: bonds (distance) C4'-P energy: -104.174 bonds (distance) P-C4' energy: -87.944 flat angles C4'-P-C4' energy: -100.431 flat angles P-C4'-P energy: -69.145 tors. eta vs tors. theta energy: -115.655 Dist. restrs. and SS energy: 24.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1376.117994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.117994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.365923 (E_RNA) where: Base-Base interactions energy: -951.687 where: short stacking energy: -388.810 Base-Backbone interact. energy: -2.305 local terms energy: -450.373257 where: bonds (distance) C4'-P energy: -106.183 bonds (distance) P-C4' energy: -102.180 flat angles C4'-P-C4' energy: -94.574 flat angles P-C4'-P energy: -49.989 tors. eta vs tors. theta energy: -97.447 Dist. restrs. and SS energy: 28.248 (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: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -2269.122476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.122476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.956870 (E_RNA) where: Base-Base interactions energy: -1596.134 where: short stacking energy: -617.980 Base-Backbone interact. energy: -2.157 local terms energy: -682.666146 where: bonds (distance) C4'-P energy: -130.904 bonds (distance) P-C4' energy: -135.505 flat angles C4'-P-C4' energy: -143.159 flat angles P-C4'-P energy: -96.582 tors. eta vs tors. theta energy: -176.516 Dist. restrs. and SS energy: 11.834 (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: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -2197.279213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.279213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.691040 (E_RNA) where: Base-Base interactions energy: -1541.217 where: short stacking energy: -622.641 Base-Backbone interact. energy: -3.705 local terms energy: -674.769003 where: bonds (distance) C4'-P energy: -113.369 bonds (distance) P-C4' energy: -122.256 flat angles C4'-P-C4' energy: -144.424 flat angles P-C4'-P energy: -106.724 tors. eta vs tors. theta energy: -187.995 Dist. restrs. and SS energy: 22.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -2104.187305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.187305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.417705 (E_RNA) where: Base-Base interactions energy: -1499.260 where: short stacking energy: -579.356 Base-Backbone interact. energy: -0.317 local terms energy: -626.840384 where: bonds (distance) C4'-P energy: -118.945 bonds (distance) P-C4' energy: -120.209 flat angles C4'-P-C4' energy: -136.451 flat angles P-C4'-P energy: -85.313 tors. eta vs tors. theta energy: -165.921 Dist. restrs. and SS energy: 22.230 (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: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -2043.586063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.586063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.848244 (E_RNA) where: Base-Base interactions energy: -1450.867 where: short stacking energy: -567.230 Base-Backbone interact. energy: -1.312 local terms energy: -608.668415 where: bonds (distance) C4'-P energy: -90.388 bonds (distance) P-C4' energy: -118.864 flat angles C4'-P-C4' energy: -139.238 flat angles P-C4'-P energy: -89.209 tors. eta vs tors. theta energy: -170.970 Dist. restrs. and SS energy: 17.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -2012.373527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.373527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.202506 (E_RNA) where: Base-Base interactions energy: -1414.030 where: short stacking energy: -552.656 Base-Backbone interact. energy: -6.880 local terms energy: -600.292515 where: bonds (distance) C4'-P energy: -116.690 bonds (distance) P-C4' energy: -108.224 flat angles C4'-P-C4' energy: -141.975 flat angles P-C4'-P energy: -69.143 tors. eta vs tors. theta energy: -164.260 Dist. restrs. and SS energy: 8.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1893.052788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.052788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.352630 (E_RNA) where: Base-Base interactions energy: -1315.448 where: short stacking energy: -527.101 Base-Backbone interact. energy: -5.375 local terms energy: -578.528772 where: bonds (distance) C4'-P energy: -117.846 bonds (distance) P-C4' energy: -115.342 flat angles C4'-P-C4' energy: -124.483 flat angles P-C4'-P energy: -73.937 tors. eta vs tors. theta energy: -146.921 Dist. restrs. and SS energy: 6.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1749.083418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.083418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.769927 (E_RNA) where: Base-Base interactions energy: -1206.168 where: short stacking energy: -491.837 Base-Backbone interact. energy: -1.511 local terms energy: -554.091229 where: bonds (distance) C4'-P energy: -112.022 bonds (distance) P-C4' energy: -107.468 flat angles C4'-P-C4' energy: -119.877 flat angles P-C4'-P energy: -87.429 tors. eta vs tors. theta energy: -127.296 Dist. restrs. and SS energy: 12.687 (S_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: -1658.307900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.307900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.268076 (E_RNA) where: Base-Base interactions energy: -1163.008 where: short stacking energy: -466.180 Base-Backbone interact. energy: -0.397 local terms energy: -527.862358 where: bonds (distance) C4'-P energy: -106.526 bonds (distance) P-C4' energy: -117.825 flat angles C4'-P-C4' energy: -125.412 flat angles P-C4'-P energy: -58.742 tors. eta vs tors. theta energy: -119.357 Dist. restrs. and SS energy: 32.960 (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: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1559.895722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.895722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.440384 (E_RNA) where: Base-Base interactions energy: -1095.444 where: short stacking energy: -445.182 Base-Backbone interact. energy: 4.069 local terms energy: -490.065629 where: bonds (distance) C4'-P energy: -99.481 bonds (distance) P-C4' energy: -101.846 flat angles C4'-P-C4' energy: -112.069 flat angles P-C4'-P energy: -61.518 tors. eta vs tors. theta energy: -115.152 Dist. restrs. and SS energy: 21.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1367.447087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.447087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.225089 (E_RNA) where: Base-Base interactions energy: -928.625 where: short stacking energy: -351.636 Base-Backbone interact. energy: -3.359 local terms energy: -456.241070 where: bonds (distance) C4'-P energy: -105.610 bonds (distance) P-C4' energy: -103.124 flat angles C4'-P-C4' energy: -106.726 flat angles P-C4'-P energy: -66.984 tors. eta vs tors. theta energy: -73.797 Dist. restrs. and SS energy: 20.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -2246.270557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.270557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.569892 (E_RNA) where: Base-Base interactions energy: -1597.115 where: short stacking energy: -635.249 Base-Backbone interact. energy: 6.500 local terms energy: -666.955652 where: bonds (distance) C4'-P energy: -135.371 bonds (distance) P-C4' energy: -123.824 flat angles C4'-P-C4' energy: -135.255 flat angles P-C4'-P energy: -88.235 tors. eta vs tors. theta energy: -184.270 Dist. restrs. and SS energy: 11.299 (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: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -2199.713111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.713111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.393877 (E_RNA) where: Base-Base interactions energy: -1547.027 where: short stacking energy: -627.289 Base-Backbone interact. energy: -2.200 local terms energy: -672.166460 where: bonds (distance) C4'-P energy: -131.661 bonds (distance) P-C4' energy: -127.447 flat angles C4'-P-C4' energy: -130.507 flat angles P-C4'-P energy: -89.184 tors. eta vs tors. theta energy: -193.367 Dist. restrs. and SS energy: 21.681 (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: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -2102.390625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.390625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.119539 (E_RNA) where: Base-Base interactions energy: -1486.085 where: short stacking energy: -586.515 Base-Backbone interact. energy: -0.034 local terms energy: -637.001092 where: bonds (distance) C4'-P energy: -112.929 bonds (distance) P-C4' energy: -118.932 flat angles C4'-P-C4' energy: -140.548 flat angles P-C4'-P energy: -89.081 tors. eta vs tors. theta energy: -175.512 Dist. restrs. and SS energy: 20.729 (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: 362 Temperature: 1.050000 Total energy: -2061.631901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.631901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.863644 (E_RNA) where: Base-Base interactions energy: -1467.329 where: short stacking energy: -593.420 Base-Backbone interact. energy: -2.971 local terms energy: -604.563723 where: bonds (distance) C4'-P energy: -106.443 bonds (distance) P-C4' energy: -123.437 flat angles C4'-P-C4' energy: -126.501 flat angles P-C4'-P energy: -79.222 tors. eta vs tors. theta energy: -168.961 Dist. restrs. and SS energy: 13.232 (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: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -2043.669525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.669525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.042492 (E_RNA) where: Base-Base interactions energy: -1437.304 where: short stacking energy: -585.237 Base-Backbone interact. energy: -2.311 local terms energy: -616.427613 where: bonds (distance) C4'-P energy: -129.361 bonds (distance) P-C4' energy: -115.578 flat angles C4'-P-C4' energy: -109.376 flat angles P-C4'-P energy: -85.401 tors. eta vs tors. theta energy: -176.711 Dist. restrs. and SS energy: 12.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1863.737793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.737793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.167419 (E_RNA) where: Base-Base interactions energy: -1315.998 where: short stacking energy: -529.943 Base-Backbone interact. energy: 2.031 local terms energy: -558.199506 where: bonds (distance) C4'-P energy: -91.499 bonds (distance) P-C4' energy: -103.126 flat angles C4'-P-C4' energy: -134.253 flat angles P-C4'-P energy: -82.663 tors. eta vs tors. theta energy: -146.659 Dist. restrs. and SS energy: 8.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1714.244914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.244914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.239266 (E_RNA) where: Base-Base interactions energy: -1192.906 where: short stacking energy: -474.153 Base-Backbone interact. energy: -2.333 local terms energy: -532.000542 where: bonds (distance) C4'-P energy: -90.546 bonds (distance) P-C4' energy: -109.265 flat angles C4'-P-C4' energy: -139.757 flat angles P-C4'-P energy: -74.733 tors. eta vs tors. theta energy: -117.699 Dist. restrs. and SS energy: 12.994 (S_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: -1637.910276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.910276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.456313 (E_RNA) where: Base-Base interactions energy: -1168.297 where: short stacking energy: -478.842 Base-Backbone interact. energy: 3.090 local terms energy: -488.249572 where: bonds (distance) C4'-P energy: -93.334 bonds (distance) P-C4' energy: -90.176 flat angles C4'-P-C4' energy: -118.898 flat angles P-C4'-P energy: -59.274 tors. eta vs tors. theta energy: -126.567 Dist. restrs. and SS energy: 15.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1506.430739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.430739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.585336 (E_RNA) where: Base-Base interactions energy: -1065.249 where: short stacking energy: -439.672 Base-Backbone interact. energy: -0.674 local terms energy: -463.661918 where: bonds (distance) C4'-P energy: -92.876 bonds (distance) P-C4' energy: -84.835 flat angles C4'-P-C4' energy: -109.234 flat angles P-C4'-P energy: -66.178 tors. eta vs tors. theta energy: -110.539 Dist. restrs. and SS energy: 23.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1386.456364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.456364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.484589 (E_RNA) where: Base-Base interactions energy: -943.677 where: short stacking energy: -357.377 Base-Backbone interact. energy: -3.047 local terms energy: -467.760279 where: bonds (distance) C4'-P energy: -99.954 bonds (distance) P-C4' energy: -105.224 flat angles C4'-P-C4' energy: -106.010 flat angles P-C4'-P energy: -66.676 tors. eta vs tors. theta energy: -89.896 Dist. restrs. and SS energy: 28.028 (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: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -2216.796289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.796289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.682114 (E_RNA) where: Base-Base interactions energy: -1585.620 where: short stacking energy: -621.200 Base-Backbone interact. energy: -0.483 local terms energy: -642.579003 where: bonds (distance) C4'-P energy: -123.192 bonds (distance) P-C4' energy: -119.478 flat angles C4'-P-C4' energy: -142.922 flat angles P-C4'-P energy: -87.932 tors. eta vs tors. theta energy: -169.054 Dist. restrs. and SS energy: 11.886 (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: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -2193.268214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.268214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.606457 (E_RNA) where: Base-Base interactions energy: -1558.675 where: short stacking energy: -622.980 Base-Backbone interact. energy: -1.875 local terms energy: -659.056823 where: bonds (distance) C4'-P energy: -116.254 bonds (distance) P-C4' energy: -122.718 flat angles C4'-P-C4' energy: -142.897 flat angles P-C4'-P energy: -98.387 tors. eta vs tors. theta energy: -178.801 Dist. restrs. and SS energy: 26.338 (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: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -2101.459043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.459043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.572196 (E_RNA) where: Base-Base interactions energy: -1461.036 where: short stacking energy: -579.444 Base-Backbone interact. energy: -2.880 local terms energy: -660.656256 where: bonds (distance) C4'-P energy: -124.713 bonds (distance) P-C4' energy: -129.473 flat angles C4'-P-C4' energy: -138.594 flat angles P-C4'-P energy: -86.549 tors. eta vs tors. theta energy: -181.327 Dist. restrs. and SS energy: 23.113 (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: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -2087.344351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.344351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.354017 (E_RNA) where: Base-Base interactions energy: -1476.436 where: short stacking energy: -620.480 Base-Backbone interact. energy: 8.537 local terms energy: -631.454942 where: bonds (distance) C4'-P energy: -111.720 bonds (distance) P-C4' energy: -120.041 flat angles C4'-P-C4' energy: -129.314 flat angles P-C4'-P energy: -90.017 tors. eta vs tors. theta energy: -180.364 Dist. restrs. and SS energy: 12.010 (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: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1969.872323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.872323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.471817 (E_RNA) where: Base-Base interactions energy: -1380.789 where: short stacking energy: -566.921 Base-Backbone interact. energy: -1.592 local terms energy: -601.091175 where: bonds (distance) C4'-P energy: -98.101 bonds (distance) P-C4' energy: -126.426 flat angles C4'-P-C4' energy: -132.508 flat angles P-C4'-P energy: -78.887 tors. eta vs tors. theta energy: -165.169 Dist. restrs. and SS energy: 13.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1789.242162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.242162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.643641 (E_RNA) where: Base-Base interactions energy: -1261.040 where: short stacking energy: -502.435 Base-Backbone interact. energy: -1.669 local terms energy: -536.934463 where: bonds (distance) C4'-P energy: -101.871 bonds (distance) P-C4' energy: -92.434 flat angles C4'-P-C4' energy: -137.671 flat angles P-C4'-P energy: -75.997 tors. eta vs tors. theta energy: -128.960 Dist. restrs. and SS energy: 10.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1822.413182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.413182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.853961 (E_RNA) where: Base-Base interactions energy: -1323.032 where: short stacking energy: -537.720 Base-Backbone interact. energy: 2.214 local terms energy: -515.036423 where: bonds (distance) C4'-P energy: -99.154 bonds (distance) P-C4' energy: -83.480 flat angles C4'-P-C4' energy: -111.810 flat angles P-C4'-P energy: -78.109 tors. eta vs tors. theta energy: -142.484 Dist. restrs. and SS energy: 13.441 (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: 363 Temperature: 1.250000 Total energy: -1682.182305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.182305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.430790 (E_RNA) where: Base-Base interactions energy: -1192.707 where: short stacking energy: -455.910 Base-Backbone interact. energy: -3.066 local terms energy: -500.658039 where: bonds (distance) C4'-P energy: -104.590 bonds (distance) P-C4' energy: -80.552 flat angles C4'-P-C4' energy: -115.829 flat angles P-C4'-P energy: -74.803 tors. eta vs tors. theta energy: -124.884 Dist. restrs. and SS energy: 14.248 (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: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1506.547176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.547176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.185866 (E_RNA) where: Base-Base interactions energy: -1047.615 where: short stacking energy: -422.518 Base-Backbone interact. energy: -1.885 local terms energy: -484.685974 where: bonds (distance) C4'-P energy: -105.620 bonds (distance) P-C4' energy: -110.347 flat angles C4'-P-C4' energy: -98.948 flat angles P-C4'-P energy: -69.692 tors. eta vs tors. theta energy: -100.078 Dist. restrs. and SS energy: 27.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1377.581987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.581987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.950161 (E_RNA) where: Base-Base interactions energy: -943.251 where: short stacking energy: -345.687 Base-Backbone interact. energy: -1.784 local terms energy: -454.915239 where: bonds (distance) C4'-P energy: -107.526 bonds (distance) P-C4' energy: -102.912 flat angles C4'-P-C4' energy: -108.851 flat angles P-C4'-P energy: -55.499 tors. eta vs tors. theta energy: -80.128 Dist. restrs. and SS energy: 22.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -2240.274396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.274396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.336075 (E_RNA) where: Base-Base interactions energy: -1569.782 where: short stacking energy: -661.862 Base-Backbone interact. energy: -3.256 local terms energy: -676.297930 where: bonds (distance) C4'-P energy: -130.530 bonds (distance) P-C4' energy: -124.165 flat angles C4'-P-C4' energy: -147.229 flat angles P-C4'-P energy: -104.499 tors. eta vs tors. theta energy: -169.874 Dist. restrs. and SS energy: 9.062 (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: 364 Temperature: 0.950000 Total energy: -2202.617105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.617105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.381465 (E_RNA) where: Base-Base interactions energy: -1554.369 where: short stacking energy: -647.987 Base-Backbone interact. energy: 0.624 local terms energy: -677.637212 where: bonds (distance) C4'-P energy: -136.098 bonds (distance) P-C4' energy: -127.955 flat angles C4'-P-C4' energy: -148.312 flat angles P-C4'-P energy: -81.921 tors. eta vs tors. theta energy: -183.351 Dist. restrs. and SS energy: 28.764 (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: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -2098.202896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.202896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.036701 (E_RNA) where: Base-Base interactions energy: -1463.068 where: short stacking energy: -576.538 Base-Backbone interact. energy: -2.371 local terms energy: -652.597759 where: bonds (distance) C4'-P energy: -117.643 bonds (distance) P-C4' energy: -129.919 flat angles C4'-P-C4' energy: -142.219 flat angles P-C4'-P energy: -92.549 tors. eta vs tors. theta energy: -170.268 Dist. restrs. and SS energy: 19.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -2062.456317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.456317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.910195 (E_RNA) where: Base-Base interactions energy: -1458.763 where: short stacking energy: -576.905 Base-Backbone interact. energy: -1.588 local terms energy: -613.558705 where: bonds (distance) C4'-P energy: -91.324 bonds (distance) P-C4' energy: -123.335 flat angles C4'-P-C4' energy: -127.065 flat angles P-C4'-P energy: -99.462 tors. eta vs tors. theta energy: -172.372 Dist. restrs. and SS energy: 11.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1977.166068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.166068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.760290 (E_RNA) where: Base-Base interactions energy: -1408.053 where: short stacking energy: -573.510 Base-Backbone interact. energy: 4.682 local terms energy: -587.389195 where: bonds (distance) C4'-P energy: -92.394 bonds (distance) P-C4' energy: -123.255 flat angles C4'-P-C4' energy: -121.582 flat angles P-C4'-P energy: -92.093 tors. eta vs tors. theta energy: -158.065 Dist. restrs. and SS energy: 13.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1813.998002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.998002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.209524 (E_RNA) where: Base-Base interactions energy: -1263.926 where: short stacking energy: -503.499 Base-Backbone interact. energy: 3.410 local terms energy: -565.693948 where: bonds (distance) C4'-P energy: -114.196 bonds (distance) P-C4' energy: -112.186 flat angles C4'-P-C4' energy: -122.121 flat angles P-C4'-P energy: -77.968 tors. eta vs tors. theta energy: -139.223 Dist. restrs. and SS energy: 12.212 (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: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1798.119016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.119016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.745423 (E_RNA) where: Base-Base interactions energy: -1258.071 where: short stacking energy: -496.524 Base-Backbone interact. energy: -1.898 local terms energy: -552.776264 where: bonds (distance) C4'-P energy: -99.083 bonds (distance) P-C4' energy: -115.772 flat angles C4'-P-C4' energy: -114.992 flat angles P-C4'-P energy: -78.738 tors. eta vs tors. theta energy: -144.191 Dist. restrs. and SS energy: 14.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1667.959873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.959873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.914010 (E_RNA) where: Base-Base interactions energy: -1165.991 where: short stacking energy: -478.458 Base-Backbone interact. energy: 1.808 local terms energy: -522.731198 where: bonds (distance) C4'-P energy: -99.063 bonds (distance) P-C4' energy: -109.858 flat angles C4'-P-C4' energy: -116.111 flat angles P-C4'-P energy: -67.930 tors. eta vs tors. theta energy: -129.770 Dist. restrs. and SS energy: 18.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1489.954182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.954182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.853010 (E_RNA) where: Base-Base interactions energy: -1040.738 where: short stacking energy: -405.248 Base-Backbone interact. energy: -1.725 local terms energy: -479.390933 where: bonds (distance) C4'-P energy: -98.590 bonds (distance) P-C4' energy: -106.452 flat angles C4'-P-C4' energy: -112.432 flat angles P-C4'-P energy: -59.693 tors. eta vs tors. theta energy: -102.224 Dist. restrs. and SS energy: 31.899 (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: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1369.481980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.481980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.454184 (E_RNA) where: Base-Base interactions energy: -954.795 where: short stacking energy: -364.759 Base-Backbone interact. energy: -2.486 local terms energy: -442.172802 where: bonds (distance) C4'-P energy: -92.527 bonds (distance) P-C4' energy: -107.915 flat angles C4'-P-C4' energy: -93.859 flat angles P-C4'-P energy: -66.566 tors. eta vs tors. theta energy: -81.306 Dist. restrs. and SS energy: 29.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -2244.360979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.360979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.580415 (E_RNA) where: Base-Base interactions energy: -1597.147 where: short stacking energy: -659.999 Base-Backbone interact. energy: 3.373 local terms energy: -660.807029 where: bonds (distance) C4'-P energy: -109.974 bonds (distance) P-C4' energy: -133.439 flat angles C4'-P-C4' energy: -148.549 flat angles P-C4'-P energy: -93.223 tors. eta vs tors. theta energy: -175.622 Dist. restrs. and SS energy: 10.219 (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: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -2184.453101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.453101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.880010 (E_RNA) where: Base-Base interactions energy: -1517.735 where: short stacking energy: -617.198 Base-Backbone interact. energy: -3.771 local terms energy: -683.373521 where: bonds (distance) C4'-P energy: -130.377 bonds (distance) P-C4' energy: -118.858 flat angles C4'-P-C4' energy: -143.029 flat angles P-C4'-P energy: -97.985 tors. eta vs tors. theta energy: -193.124 Dist. restrs. and SS energy: 20.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -2134.089079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.089079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.335726 (E_RNA) where: Base-Base interactions energy: -1507.213 where: short stacking energy: -606.197 Base-Backbone interact. energy: -0.925 local terms energy: -652.197172 where: bonds (distance) C4'-P energy: -113.160 bonds (distance) P-C4' energy: -125.728 flat angles C4'-P-C4' energy: -136.869 flat angles P-C4'-P energy: -94.719 tors. eta vs tors. theta energy: -181.721 Dist. restrs. and SS energy: 26.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -2066.348032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.348032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.782766 (E_RNA) where: Base-Base interactions energy: -1470.057 where: short stacking energy: -598.024 Base-Backbone interact. energy: -2.918 local terms energy: -605.808239 where: bonds (distance) C4'-P energy: -118.723 bonds (distance) P-C4' energy: -108.074 flat angles C4'-P-C4' energy: -119.160 flat angles P-C4'-P energy: -84.210 tors. eta vs tors. theta energy: -175.641 Dist. restrs. and SS energy: 12.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1964.017722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.017722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.536267 (E_RNA) where: Base-Base interactions energy: -1400.783 where: short stacking energy: -544.371 Base-Backbone interact. energy: -2.196 local terms energy: -575.556482 where: bonds (distance) C4'-P energy: -114.782 bonds (distance) P-C4' energy: -108.965 flat angles C4'-P-C4' energy: -125.310 flat angles P-C4'-P energy: -88.235 tors. eta vs tors. theta energy: -138.265 Dist. restrs. and SS energy: 14.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1860.820939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.820939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.759007 (E_RNA) where: Base-Base interactions energy: -1301.457 where: short stacking energy: -514.090 Base-Backbone interact. energy: -4.329 local terms energy: -568.972379 where: bonds (distance) C4'-P energy: -101.065 bonds (distance) P-C4' energy: -113.109 flat angles C4'-P-C4' energy: -138.040 flat angles P-C4'-P energy: -70.668 tors. eta vs tors. theta energy: -146.089 Dist. restrs. and SS energy: 13.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1786.115216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.115216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.665275 (E_RNA) where: Base-Base interactions energy: -1243.428 where: short stacking energy: -486.587 Base-Backbone interact. energy: 2.338 local terms energy: -555.574676 where: bonds (distance) C4'-P energy: -119.690 bonds (distance) P-C4' energy: -101.966 flat angles C4'-P-C4' energy: -111.032 flat angles P-C4'-P energy: -76.006 tors. eta vs tors. theta energy: -146.880 Dist. restrs. and SS energy: 10.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1618.438459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.438459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.978895 (E_RNA) where: Base-Base interactions energy: -1135.891 where: short stacking energy: -444.053 Base-Backbone interact. energy: -3.056 local terms energy: -502.031941 where: bonds (distance) C4'-P energy: -98.462 bonds (distance) P-C4' energy: -101.410 flat angles C4'-P-C4' energy: -110.830 flat angles P-C4'-P energy: -79.090 tors. eta vs tors. theta energy: -112.240 Dist. restrs. and SS energy: 22.540 (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: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1490.713761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.713761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.499870 (E_RNA) where: Base-Base interactions energy: -1063.243 where: short stacking energy: -414.702 Base-Backbone interact. energy: -0.310 local terms energy: -458.947100 where: bonds (distance) C4'-P energy: -93.822 bonds (distance) P-C4' energy: -93.131 flat angles C4'-P-C4' energy: -104.080 flat angles P-C4'-P energy: -64.838 tors. eta vs tors. theta energy: -103.076 Dist. restrs. and SS energy: 31.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1411.927084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.927084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.238417 (E_RNA) where: Base-Base interactions energy: -994.454 where: short stacking energy: -395.057 Base-Backbone interact. energy: 1.710 local terms energy: -447.494443 where: bonds (distance) C4'-P energy: -86.216 bonds (distance) P-C4' energy: -102.384 flat angles C4'-P-C4' energy: -113.339 flat angles P-C4'-P energy: -48.783 tors. eta vs tors. theta energy: -96.772 Dist. restrs. and SS energy: 28.311 (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: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -2227.828994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.828994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.600143 (E_RNA) where: Base-Base interactions energy: -1569.537 where: short stacking energy: -634.989 Base-Backbone interact. energy: -0.921 local terms energy: -669.142132 where: bonds (distance) C4'-P energy: -118.991 bonds (distance) P-C4' energy: -129.513 flat angles C4'-P-C4' energy: -140.786 flat angles P-C4'-P energy: -98.757 tors. eta vs tors. theta energy: -181.095 Dist. restrs. and SS energy: 11.771 (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: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -2154.334221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.334221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.781818 (E_RNA) where: Base-Base interactions energy: -1532.736 where: short stacking energy: -608.383 Base-Backbone interact. energy: 2.091 local terms energy: -646.137758 where: bonds (distance) C4'-P energy: -120.388 bonds (distance) P-C4' energy: -117.120 flat angles C4'-P-C4' energy: -140.556 flat angles P-C4'-P energy: -89.199 tors. eta vs tors. theta energy: -178.876 Dist. restrs. and SS energy: 22.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -2139.548753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.548753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.008366 (E_RNA) where: Base-Base interactions energy: -1522.129 where: short stacking energy: -611.486 Base-Backbone interact. energy: -3.650 local terms energy: -639.229510 where: bonds (distance) C4'-P energy: -108.243 bonds (distance) P-C4' energy: -113.043 flat angles C4'-P-C4' energy: -137.962 flat angles P-C4'-P energy: -91.978 tors. eta vs tors. theta energy: -188.004 Dist. restrs. and SS energy: 25.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -2035.976287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.976287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.102085 (E_RNA) where: Base-Base interactions energy: -1415.500 where: short stacking energy: -569.940 Base-Backbone interact. energy: -0.999 local terms energy: -628.603843 where: bonds (distance) C4'-P energy: -127.422 bonds (distance) P-C4' energy: -126.853 flat angles C4'-P-C4' energy: -129.509 flat angles P-C4'-P energy: -86.723 tors. eta vs tors. theta energy: -158.097 Dist. restrs. and SS energy: 9.126 (S_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: 366 Temperature: 1.100000 Total energy: -1960.445367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.445367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.506192 (E_RNA) where: Base-Base interactions energy: -1389.244 where: short stacking energy: -551.345 Base-Backbone interact. energy: -0.499 local terms energy: -588.763343 where: bonds (distance) C4'-P energy: -107.183 bonds (distance) P-C4' energy: -120.639 flat angles C4'-P-C4' energy: -126.332 flat angles P-C4'-P energy: -81.224 tors. eta vs tors. theta energy: -153.385 Dist. restrs. and SS energy: 18.061 (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: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1876.174798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.174798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.162264 (E_RNA) where: Base-Base interactions energy: -1326.780 where: short stacking energy: -543.941 Base-Backbone interact. energy: -1.969 local terms energy: -562.413159 where: bonds (distance) C4'-P energy: -101.095 bonds (distance) P-C4' energy: -109.779 flat angles C4'-P-C4' energy: -120.163 flat angles P-C4'-P energy: -71.158 tors. eta vs tors. theta energy: -160.217 Dist. restrs. and SS energy: 14.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1764.338916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.338916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.544256 (E_RNA) where: Base-Base interactions energy: -1209.925 where: short stacking energy: -454.562 Base-Backbone interact. energy: -0.975 local terms energy: -565.644665 where: bonds (distance) C4'-P energy: -110.500 bonds (distance) P-C4' energy: -121.927 flat angles C4'-P-C4' energy: -121.378 flat angles P-C4'-P energy: -89.045 tors. eta vs tors. theta energy: -122.794 Dist. restrs. and SS energy: 12.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1594.880241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.880241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.412573 (E_RNA) where: Base-Base interactions energy: -1162.164 where: short stacking energy: -452.117 Base-Backbone interact. energy: 0.302 local terms energy: -455.550797 where: bonds (distance) C4'-P energy: -88.416 bonds (distance) P-C4' energy: -79.874 flat angles C4'-P-C4' energy: -106.622 flat angles P-C4'-P energy: -73.377 tors. eta vs tors. theta energy: -107.262 Dist. restrs. and SS energy: 22.532 (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: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1512.284693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.284693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.508499 (E_RNA) where: Base-Base interactions energy: -1048.608 where: short stacking energy: -429.474 Base-Backbone interact. energy: -0.601 local terms energy: -487.299421 where: bonds (distance) C4'-P energy: -107.960 bonds (distance) P-C4' energy: -102.104 flat angles C4'-P-C4' energy: -102.018 flat angles P-C4'-P energy: -72.377 tors. eta vs tors. theta energy: -102.840 Dist. restrs. and SS energy: 24.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1408.420748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.420748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.489642 (E_RNA) where: Base-Base interactions energy: -1000.326 where: short stacking energy: -383.017 Base-Backbone interact. energy: 3.592 local terms energy: -436.756043 where: bonds (distance) C4'-P energy: -94.592 bonds (distance) P-C4' energy: -86.165 flat angles C4'-P-C4' energy: -102.282 flat angles P-C4'-P energy: -61.944 tors. eta vs tors. theta energy: -91.773 Dist. restrs. and SS energy: 25.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -2241.879847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.879847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.937585 (E_RNA) where: Base-Base interactions energy: -1585.204 where: short stacking energy: -640.993 Base-Backbone interact. energy: 0.037 local terms energy: -668.770195 where: bonds (distance) C4'-P energy: -121.135 bonds (distance) P-C4' energy: -128.733 flat angles C4'-P-C4' energy: -138.041 flat angles P-C4'-P energy: -100.518 tors. eta vs tors. theta energy: -180.344 Dist. restrs. and SS energy: 12.058 (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: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -2189.209391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.209391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.394398 (E_RNA) where: Base-Base interactions energy: -1542.886 where: short stacking energy: -609.227 Base-Backbone interact. energy: -6.155 local terms energy: -664.353353 where: bonds (distance) C4'-P energy: -131.654 bonds (distance) P-C4' energy: -123.281 flat angles C4'-P-C4' energy: -146.003 flat angles P-C4'-P energy: -82.153 tors. eta vs tors. theta energy: -181.263 Dist. restrs. and SS energy: 24.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -2120.975465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.975465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.507918 (E_RNA) where: Base-Base interactions energy: -1487.082 where: short stacking energy: -599.193 Base-Backbone interact. energy: -2.805 local terms energy: -649.620668 where: bonds (distance) C4'-P energy: -117.264 bonds (distance) P-C4' energy: -126.396 flat angles C4'-P-C4' energy: -148.543 flat angles P-C4'-P energy: -84.989 tors. eta vs tors. theta energy: -172.429 Dist. restrs. and SS energy: 18.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -2035.566142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.566142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.652194 (E_RNA) where: Base-Base interactions energy: -1425.455 where: short stacking energy: -572.789 Base-Backbone interact. energy: -3.904 local terms energy: -620.292773 where: bonds (distance) C4'-P energy: -111.503 bonds (distance) P-C4' energy: -122.720 flat angles C4'-P-C4' energy: -131.393 flat angles P-C4'-P energy: -98.696 tors. eta vs tors. theta energy: -155.980 Dist. restrs. and SS energy: 14.086 (S_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: 367 Temperature: 1.100000 Total energy: -1963.648955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.648955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.914729 (E_RNA) where: Base-Base interactions energy: -1404.704 where: short stacking energy: -568.696 Base-Backbone interact. energy: 6.184 local terms energy: -581.394388 where: bonds (distance) C4'-P energy: -94.240 bonds (distance) P-C4' energy: -105.460 flat angles C4'-P-C4' energy: -137.703 flat angles P-C4'-P energy: -85.964 tors. eta vs tors. theta energy: -158.027 Dist. restrs. and SS energy: 16.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1903.776382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.776382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.769673 (E_RNA) where: Base-Base interactions energy: -1353.551 where: short stacking energy: -555.375 Base-Backbone interact. energy: -1.774 local terms energy: -561.444475 where: bonds (distance) C4'-P energy: -100.652 bonds (distance) P-C4' energy: -89.269 flat angles C4'-P-C4' energy: -144.527 flat angles P-C4'-P energy: -58.501 tors. eta vs tors. theta energy: -168.496 Dist. restrs. and SS energy: 12.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1745.295155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.295155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.204419 (E_RNA) where: Base-Base interactions energy: -1230.002 where: short stacking energy: -503.361 Base-Backbone interact. energy: 2.694 local terms energy: -529.896257 where: bonds (distance) C4'-P energy: -124.528 bonds (distance) P-C4' energy: -101.948 flat angles C4'-P-C4' energy: -107.226 flat angles P-C4'-P energy: -69.341 tors. eta vs tors. theta energy: -126.853 Dist. restrs. and SS energy: 11.909 (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: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1612.663969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.663969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.751613 (E_RNA) where: Base-Base interactions energy: -1136.182 where: short stacking energy: -464.949 Base-Backbone interact. energy: 3.490 local terms energy: -502.059077 where: bonds (distance) C4'-P energy: -74.678 bonds (distance) P-C4' energy: -114.198 flat angles C4'-P-C4' energy: -118.844 flat angles P-C4'-P energy: -72.683 tors. eta vs tors. theta energy: -121.656 Dist. restrs. and SS energy: 22.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1498.021804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.021804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.605377 (E_RNA) where: Base-Base interactions energy: -1049.337 where: short stacking energy: -408.503 Base-Backbone interact. energy: -3.484 local terms energy: -478.783498 where: bonds (distance) C4'-P energy: -89.067 bonds (distance) P-C4' energy: -107.006 flat angles C4'-P-C4' energy: -108.015 flat angles P-C4'-P energy: -71.820 tors. eta vs tors. theta energy: -102.876 Dist. restrs. and SS energy: 33.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1388.874127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.874127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.530628 (E_RNA) where: Base-Base interactions energy: -989.814 where: short stacking energy: -393.101 Base-Backbone interact. energy: 0.063 local terms energy: -417.779822 where: bonds (distance) C4'-P energy: -79.680 bonds (distance) P-C4' energy: -90.871 flat angles C4'-P-C4' energy: -91.748 flat angles P-C4'-P energy: -58.353 tors. eta vs tors. theta energy: -97.127 Dist. restrs. and SS energy: 18.657 (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: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -2254.239381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.239381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.287044 (E_RNA) where: Base-Base interactions energy: -1574.565 where: short stacking energy: -650.593 Base-Backbone interact. energy: 0.077 local terms energy: -692.799284 where: bonds (distance) C4'-P energy: -137.047 bonds (distance) P-C4' energy: -127.637 flat angles C4'-P-C4' energy: -143.968 flat angles P-C4'-P energy: -104.530 tors. eta vs tors. theta energy: -179.619 Dist. restrs. and SS energy: 13.048 (S_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: 368 Temperature: 0.950000 Total energy: -2179.629535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.629535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.681100 (E_RNA) where: Base-Base interactions energy: -1558.024 where: short stacking energy: -629.016 Base-Backbone interact. energy: -0.050 local terms energy: -648.607491 where: bonds (distance) C4'-P energy: -126.548 bonds (distance) P-C4' energy: -112.102 flat angles C4'-P-C4' energy: -131.354 flat angles P-C4'-P energy: -93.973 tors. eta vs tors. theta energy: -184.631 Dist. restrs. and SS energy: 27.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -2117.848861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.848861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.179227 (E_RNA) where: Base-Base interactions energy: -1498.089 where: short stacking energy: -578.259 Base-Backbone interact. energy: -0.735 local terms energy: -640.355743 where: bonds (distance) C4'-P energy: -113.310 bonds (distance) P-C4' energy: -114.424 flat angles C4'-P-C4' energy: -133.971 flat angles P-C4'-P energy: -101.042 tors. eta vs tors. theta energy: -177.608 Dist. restrs. and SS energy: 21.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -2058.142256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.142256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.341055 (E_RNA) where: Base-Base interactions energy: -1449.486 where: short stacking energy: -590.146 Base-Backbone interact. energy: 0.083 local terms energy: -621.938283 where: bonds (distance) C4'-P energy: -118.995 bonds (distance) P-C4' energy: -106.268 flat angles C4'-P-C4' energy: -127.145 flat angles P-C4'-P energy: -96.561 tors. eta vs tors. theta energy: -172.970 Dist. restrs. and SS energy: 13.199 (S_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: 368 Temperature: 1.100000 Total energy: -1993.867443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.867443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.483881 (E_RNA) where: Base-Base interactions energy: -1392.520 where: short stacking energy: -555.916 Base-Backbone interact. energy: -1.107 local terms energy: -614.856107 where: bonds (distance) C4'-P energy: -102.790 bonds (distance) P-C4' energy: -118.239 flat angles C4'-P-C4' energy: -138.743 flat angles P-C4'-P energy: -81.880 tors. eta vs tors. theta energy: -173.204 Dist. restrs. and SS energy: 14.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1933.374747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.374747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.833439 (E_RNA) where: Base-Base interactions energy: -1345.062 where: short stacking energy: -572.247 Base-Backbone interact. energy: -1.608 local terms energy: -602.163885 where: bonds (distance) C4'-P energy: -117.694 bonds (distance) P-C4' energy: -111.681 flat angles C4'-P-C4' energy: -123.530 flat angles P-C4'-P energy: -74.630 tors. eta vs tors. theta energy: -174.629 Dist. restrs. and SS energy: 15.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1759.553719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.553719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.190660 (E_RNA) where: Base-Base interactions energy: -1251.187 where: short stacking energy: -488.714 Base-Backbone interact. energy: 1.214 local terms energy: -520.218075 where: bonds (distance) C4'-P energy: -103.110 bonds (distance) P-C4' energy: -81.056 flat angles C4'-P-C4' energy: -124.131 flat angles P-C4'-P energy: -75.786 tors. eta vs tors. theta energy: -136.134 Dist. restrs. and SS energy: 10.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1596.404825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.404825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.378276 (E_RNA) where: Base-Base interactions energy: -1098.269 where: short stacking energy: -442.104 Base-Backbone interact. energy: -0.481 local terms energy: -527.628003 where: bonds (distance) C4'-P energy: -121.487 bonds (distance) P-C4' energy: -116.820 flat angles C4'-P-C4' energy: -108.289 flat angles P-C4'-P energy: -60.308 tors. eta vs tors. theta energy: -120.724 Dist. restrs. and SS energy: 29.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1562.035416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.035416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.895101 (E_RNA) where: Base-Base interactions energy: -1154.518 where: short stacking energy: -471.356 Base-Backbone interact. energy: -2.444 local terms energy: -423.933226 where: bonds (distance) C4'-P energy: -87.054 bonds (distance) P-C4' energy: -78.178 flat angles C4'-P-C4' energy: -110.219 flat angles P-C4'-P energy: -46.908 tors. eta vs tors. theta energy: -101.574 Dist. restrs. and SS energy: 18.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1381.591558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.591558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.589272 (E_RNA) where: Base-Base interactions energy: -955.561 where: short stacking energy: -373.093 Base-Backbone interact. energy: -1.084 local terms energy: -447.943816 where: bonds (distance) C4'-P energy: -83.955 bonds (distance) P-C4' energy: -110.770 flat angles C4'-P-C4' energy: -87.776 flat angles P-C4'-P energy: -68.516 tors. eta vs tors. theta energy: -96.927 Dist. restrs. and SS energy: 22.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -2255.751028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.751028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.314959 (E_RNA) where: Base-Base interactions energy: -1592.278 where: short stacking energy: -656.609 Base-Backbone interact. energy: -1.130 local terms energy: -676.906198 where: bonds (distance) C4'-P energy: -132.073 bonds (distance) P-C4' energy: -122.799 flat angles C4'-P-C4' energy: -146.694 flat angles P-C4'-P energy: -90.768 tors. eta vs tors. theta energy: -184.572 Dist. restrs. and SS energy: 14.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -2161.995548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.995548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.195317 (E_RNA) where: Base-Base interactions energy: -1544.698 where: short stacking energy: -598.250 Base-Backbone interact. energy: 0.474 local terms energy: -645.971596 where: bonds (distance) C4'-P energy: -113.789 bonds (distance) P-C4' energy: -114.438 flat angles C4'-P-C4' energy: -144.882 flat angles P-C4'-P energy: -100.279 tors. eta vs tors. theta energy: -172.584 Dist. restrs. and SS energy: 28.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -2132.983718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.983718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.969698 (E_RNA) where: Base-Base interactions energy: -1509.601 where: short stacking energy: -628.134 Base-Backbone interact. energy: -3.339 local terms energy: -641.029499 where: bonds (distance) C4'-P energy: -115.174 bonds (distance) P-C4' energy: -126.564 flat angles C4'-P-C4' energy: -129.669 flat angles P-C4'-P energy: -95.669 tors. eta vs tors. theta energy: -173.953 Dist. restrs. and SS energy: 20.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -2058.320465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.320465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.671989 (E_RNA) where: Base-Base interactions energy: -1454.523 where: short stacking energy: -602.620 Base-Backbone interact. energy: -2.690 local terms energy: -613.459621 where: bonds (distance) C4'-P energy: -127.898 bonds (distance) P-C4' energy: -106.148 flat angles C4'-P-C4' energy: -126.565 flat angles P-C4'-P energy: -86.431 tors. eta vs tors. theta energy: -166.417 Dist. restrs. and SS energy: 12.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -2003.855732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.855732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.504475 (E_RNA) where: Base-Base interactions energy: -1401.441 where: short stacking energy: -596.623 Base-Backbone interact. energy: -1.125 local terms energy: -614.938210 where: bonds (distance) C4'-P energy: -114.644 bonds (distance) P-C4' energy: -113.622 flat angles C4'-P-C4' energy: -142.513 flat angles P-C4'-P energy: -78.333 tors. eta vs tors. theta energy: -165.827 Dist. restrs. and SS energy: 13.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1895.263374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.263374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.776824 (E_RNA) where: Base-Base interactions energy: -1322.341 where: short stacking energy: -519.465 Base-Backbone interact. energy: -1.390 local terms energy: -580.045562 where: bonds (distance) C4'-P energy: -112.875 bonds (distance) P-C4' energy: -104.074 flat angles C4'-P-C4' energy: -126.050 flat angles P-C4'-P energy: -83.691 tors. eta vs tors. theta energy: -153.356 Dist. restrs. and SS energy: 8.513 (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: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1757.612713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.612713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.247618 (E_RNA) where: Base-Base interactions energy: -1232.076 where: short stacking energy: -495.972 Base-Backbone interact. energy: 3.895 local terms energy: -551.066752 where: bonds (distance) C4'-P energy: -86.494 bonds (distance) P-C4' energy: -109.620 flat angles C4'-P-C4' energy: -134.096 flat angles P-C4'-P energy: -83.761 tors. eta vs tors. theta energy: -137.096 Dist. restrs. and SS energy: 21.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1642.042951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.042951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.225294 (E_RNA) where: Base-Base interactions energy: -1188.986 where: short stacking energy: -457.987 Base-Backbone interact. energy: 0.738 local terms energy: -471.977427 where: bonds (distance) C4'-P energy: -90.444 bonds (distance) P-C4' energy: -125.974 flat angles C4'-P-C4' energy: -95.926 flat angles P-C4'-P energy: -53.621 tors. eta vs tors. theta energy: -106.013 Dist. restrs. and SS energy: 18.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1536.928484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.928484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.092457 (E_RNA) where: Base-Base interactions energy: -1100.427 where: short stacking energy: -433.115 Base-Backbone interact. energy: 0.959 local terms energy: -458.623971 where: bonds (distance) C4'-P energy: -77.643 bonds (distance) P-C4' energy: -109.105 flat angles C4'-P-C4' energy: -115.741 flat angles P-C4'-P energy: -46.813 tors. eta vs tors. theta energy: -109.322 Dist. restrs. and SS energy: 21.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1369.790590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.790590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.437911 (E_RNA) where: Base-Base interactions energy: -992.865 where: short stacking energy: -404.042 Base-Backbone interact. energy: 0.018 local terms energy: -394.591693 where: bonds (distance) C4'-P energy: -60.045 bonds (distance) P-C4' energy: -105.480 flat angles C4'-P-C4' energy: -102.527 flat angles P-C4'-P energy: -46.786 tors. eta vs tors. theta energy: -79.753 Dist. restrs. and SS energy: 17.647 (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: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -2251.540665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.540665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.137069 (E_RNA) where: Base-Base interactions energy: -1594.576 where: short stacking energy: -658.714 Base-Backbone interact. energy: -0.675 local terms energy: -670.886519 where: bonds (distance) C4'-P energy: -139.915 bonds (distance) P-C4' energy: -124.950 flat angles C4'-P-C4' energy: -130.096 flat angles P-C4'-P energy: -91.424 tors. eta vs tors. theta energy: -184.502 Dist. restrs. and SS energy: 14.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -2187.673641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.673641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.928397 (E_RNA) where: Base-Base interactions energy: -1551.945 where: short stacking energy: -611.883 Base-Backbone interact. energy: -0.382 local terms energy: -654.601568 where: bonds (distance) C4'-P energy: -123.224 bonds (distance) P-C4' energy: -120.980 flat angles C4'-P-C4' energy: -150.885 flat angles P-C4'-P energy: -90.256 tors. eta vs tors. theta energy: -169.256 Dist. restrs. and SS energy: 19.255 (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: 370 Temperature: 1.000000 Total energy: -2132.995219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.995219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.556114 (E_RNA) where: Base-Base interactions energy: -1518.222 where: short stacking energy: -604.014 Base-Backbone interact. energy: 0.283 local terms energy: -641.617642 where: bonds (distance) C4'-P energy: -101.063 bonds (distance) P-C4' energy: -131.852 flat angles C4'-P-C4' energy: -136.650 flat angles P-C4'-P energy: -87.241 tors. eta vs tors. theta energy: -184.812 Dist. restrs. and SS energy: 26.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -2049.009860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.009860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.594461 (E_RNA) where: Base-Base interactions energy: -1432.123 where: short stacking energy: -575.446 Base-Backbone interact. energy: -0.041 local terms energy: -628.430346 where: bonds (distance) C4'-P energy: -117.908 bonds (distance) P-C4' energy: -107.907 flat angles C4'-P-C4' energy: -147.295 flat angles P-C4'-P energy: -83.830 tors. eta vs tors. theta energy: -171.490 Dist. restrs. and SS energy: 11.585 (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: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1967.098324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.098324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.614665 (E_RNA) where: Base-Base interactions energy: -1392.976 where: short stacking energy: -569.113 Base-Backbone interact. energy: -2.892 local terms energy: -587.745810 where: bonds (distance) C4'-P energy: -123.845 bonds (distance) P-C4' energy: -96.255 flat angles C4'-P-C4' energy: -139.599 flat angles P-C4'-P energy: -69.809 tors. eta vs tors. theta energy: -158.237 Dist. restrs. and SS energy: 16.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1865.444021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.444021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.423127 (E_RNA) where: Base-Base interactions energy: -1322.406 where: short stacking energy: -519.042 Base-Backbone interact. energy: -0.343 local terms energy: -553.673907 where: bonds (distance) C4'-P energy: -100.779 bonds (distance) P-C4' energy: -105.818 flat angles C4'-P-C4' energy: -136.412 flat angles P-C4'-P energy: -66.742 tors. eta vs tors. theta energy: -143.922 Dist. restrs. and SS energy: 10.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1721.350678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.350678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.966391 (E_RNA) where: Base-Base interactions energy: -1235.966 where: short stacking energy: -487.770 Base-Backbone interact. energy: 0.980 local terms energy: -508.979742 where: bonds (distance) C4'-P energy: -92.953 bonds (distance) P-C4' energy: -110.520 flat angles C4'-P-C4' energy: -106.084 flat angles P-C4'-P energy: -69.781 tors. eta vs tors. theta energy: -129.641 Dist. restrs. and SS energy: 22.616 (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: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1690.953247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.953247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.548812 (E_RNA) where: Base-Base interactions energy: -1177.286 where: short stacking energy: -431.315 Base-Backbone interact. energy: -2.530 local terms energy: -527.732464 where: bonds (distance) C4'-P energy: -104.568 bonds (distance) P-C4' energy: -95.730 flat angles C4'-P-C4' energy: -124.994 flat angles P-C4'-P energy: -76.619 tors. eta vs tors. theta energy: -125.821 Dist. restrs. and SS energy: 16.596 (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: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1543.448600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.448600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.555687 (E_RNA) where: Base-Base interactions energy: -1112.988 where: short stacking energy: -441.835 Base-Backbone interact. energy: -3.030 local terms energy: -448.538560 where: bonds (distance) C4'-P energy: -103.312 bonds (distance) P-C4' energy: -90.976 flat angles C4'-P-C4' energy: -102.688 flat angles P-C4'-P energy: -47.831 tors. eta vs tors. theta energy: -103.732 Dist. restrs. and SS energy: 21.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1333.283462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.283462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.286636 (E_RNA) where: Base-Base interactions energy: -942.991 where: short stacking energy: -387.222 Base-Backbone interact. energy: 2.030 local terms energy: -428.326071 where: bonds (distance) C4'-P energy: -93.568 bonds (distance) P-C4' energy: -100.929 flat angles C4'-P-C4' energy: -90.837 flat angles P-C4'-P energy: -59.158 tors. eta vs tors. theta energy: -83.834 Dist. restrs. and SS energy: 36.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -2286.405232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.405232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.263971 (E_RNA) where: Base-Base interactions energy: -1615.683 where: short stacking energy: -657.130 Base-Backbone interact. energy: -4.420 local terms energy: -677.160891 where: bonds (distance) C4'-P energy: -121.501 bonds (distance) P-C4' energy: -121.306 flat angles C4'-P-C4' energy: -145.952 flat angles P-C4'-P energy: -103.253 tors. eta vs tors. theta energy: -185.148 Dist. restrs. and SS energy: 10.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -2165.234664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.234664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.332780 (E_RNA) where: Base-Base interactions energy: -1520.956 where: short stacking energy: -608.379 Base-Backbone interact. energy: -2.654 local terms energy: -662.722895 where: bonds (distance) C4'-P energy: -129.335 bonds (distance) P-C4' energy: -125.154 flat angles C4'-P-C4' energy: -147.188 flat angles P-C4'-P energy: -91.005 tors. eta vs tors. theta energy: -170.041 Dist. restrs. and SS energy: 21.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -2138.112187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.112187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.346044 (E_RNA) where: Base-Base interactions energy: -1498.770 where: short stacking energy: -621.022 Base-Backbone interact. energy: -2.299 local terms energy: -661.276733 where: bonds (distance) C4'-P energy: -118.348 bonds (distance) P-C4' energy: -125.790 flat angles C4'-P-C4' energy: -139.004 flat angles P-C4'-P energy: -83.576 tors. eta vs tors. theta energy: -194.559 Dist. restrs. and SS energy: 24.234 (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: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -2067.237479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.237479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.522423 (E_RNA) where: Base-Base interactions energy: -1447.996 where: short stacking energy: -602.714 Base-Backbone interact. energy: -1.355 local terms energy: -631.171070 where: bonds (distance) C4'-P energy: -117.199 bonds (distance) P-C4' energy: -123.769 flat angles C4'-P-C4' energy: -130.644 flat angles P-C4'-P energy: -88.474 tors. eta vs tors. theta energy: -171.086 Dist. restrs. and SS energy: 13.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1987.249980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.249980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.557581 (E_RNA) where: Base-Base interactions energy: -1398.946 where: short stacking energy: -541.389 Base-Backbone interact. energy: -1.820 local terms energy: -602.791528 where: bonds (distance) C4'-P energy: -100.774 bonds (distance) P-C4' energy: -104.194 flat angles C4'-P-C4' energy: -144.578 flat angles P-C4'-P energy: -80.335 tors. eta vs tors. theta energy: -172.911 Dist. restrs. and SS energy: 16.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1840.932749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.932749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.508254 (E_RNA) where: Base-Base interactions energy: -1298.446 where: short stacking energy: -518.819 Base-Backbone interact. energy: 1.519 local terms energy: -554.580502 where: bonds (distance) C4'-P energy: -112.872 bonds (distance) P-C4' energy: -110.581 flat angles C4'-P-C4' energy: -118.141 flat angles P-C4'-P energy: -65.732 tors. eta vs tors. theta energy: -147.254 Dist. restrs. and SS energy: 10.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1812.651800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.651800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.553373 (E_RNA) where: Base-Base interactions energy: -1276.191 where: short stacking energy: -501.781 Base-Backbone interact. energy: -0.422 local terms energy: -546.941317 where: bonds (distance) C4'-P energy: -95.651 bonds (distance) P-C4' energy: -109.745 flat angles C4'-P-C4' energy: -115.975 flat angles P-C4'-P energy: -71.930 tors. eta vs tors. theta energy: -153.640 Dist. restrs. and SS energy: 10.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1684.763756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.763756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.013319 (E_RNA) where: Base-Base interactions energy: -1205.657 where: short stacking energy: -492.875 Base-Backbone interact. energy: -2.290 local terms energy: -513.065654 where: bonds (distance) C4'-P energy: -97.344 bonds (distance) P-C4' energy: -93.816 flat angles C4'-P-C4' energy: -122.010 flat angles P-C4'-P energy: -66.871 tors. eta vs tors. theta energy: -133.024 Dist. restrs. and SS energy: 36.250 (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: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1500.786811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.786811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.496306 (E_RNA) where: Base-Base interactions energy: -1074.614 where: short stacking energy: -426.097 Base-Backbone interact. energy: 4.510 local terms energy: -457.393187 where: bonds (distance) C4'-P energy: -89.194 bonds (distance) P-C4' energy: -101.536 flat angles C4'-P-C4' energy: -105.903 flat angles P-C4'-P energy: -55.352 tors. eta vs tors. theta energy: -105.409 Dist. restrs. and SS energy: 26.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1367.296330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.296330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.038230 (E_RNA) where: Base-Base interactions energy: -946.469 where: short stacking energy: -398.255 Base-Backbone interact. energy: -2.736 local terms energy: -441.833158 where: bonds (distance) C4'-P energy: -89.979 bonds (distance) P-C4' energy: -92.984 flat angles C4'-P-C4' energy: -108.913 flat angles P-C4'-P energy: -63.502 tors. eta vs tors. theta energy: -86.454 Dist. restrs. and SS energy: 23.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -2270.653666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.653666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.219933 (E_RNA) where: Base-Base interactions energy: -1601.509 where: short stacking energy: -637.624 Base-Backbone interact. energy: 5.381 local terms energy: -686.092547 where: bonds (distance) C4'-P energy: -120.531 bonds (distance) P-C4' energy: -136.451 flat angles C4'-P-C4' energy: -144.500 flat angles P-C4'-P energy: -97.271 tors. eta vs tors. theta energy: -187.339 Dist. restrs. and SS energy: 11.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -2172.035970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.035970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.126913 (E_RNA) where: Base-Base interactions energy: -1557.364 where: short stacking energy: -615.118 Base-Backbone interact. energy: -3.584 local terms energy: -638.179039 where: bonds (distance) C4'-P energy: -110.040 bonds (distance) P-C4' energy: -122.902 flat angles C4'-P-C4' energy: -147.849 flat angles P-C4'-P energy: -81.507 tors. eta vs tors. theta energy: -175.881 Dist. restrs. and SS energy: 27.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -2112.036900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.036900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.973015 (E_RNA) where: Base-Base interactions energy: -1509.714 where: short stacking energy: -595.350 Base-Backbone interact. energy: -0.928 local terms energy: -621.330460 where: bonds (distance) C4'-P energy: -101.611 bonds (distance) P-C4' energy: -120.162 flat angles C4'-P-C4' energy: -142.896 flat angles P-C4'-P energy: -80.357 tors. eta vs tors. theta energy: -176.306 Dist. restrs. and SS energy: 19.936 (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: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -2074.809728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.809728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.715147 (E_RNA) where: Base-Base interactions energy: -1460.237 where: short stacking energy: -585.794 Base-Backbone interact. energy: -4.223 local terms energy: -638.254432 where: bonds (distance) C4'-P energy: -127.497 bonds (distance) P-C4' energy: -106.852 flat angles C4'-P-C4' energy: -131.525 flat angles P-C4'-P energy: -84.415 tors. eta vs tors. theta energy: -187.965 Dist. restrs. and SS energy: 27.905 (S_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: 372 Temperature: 1.100000 Total energy: -1964.511000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.511000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.195727 (E_RNA) where: Base-Base interactions energy: -1419.562 where: short stacking energy: -581.931 Base-Backbone interact. energy: 0.812 local terms energy: -562.446327 where: bonds (distance) C4'-P energy: -101.969 bonds (distance) P-C4' energy: -104.951 flat angles C4'-P-C4' energy: -124.815 flat angles P-C4'-P energy: -75.308 tors. eta vs tors. theta energy: -155.403 Dist. restrs. and SS energy: 16.685 (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: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1868.361709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.361709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.737214 (E_RNA) where: Base-Base interactions energy: -1324.181 where: short stacking energy: -520.459 Base-Backbone interact. energy: -3.316 local terms energy: -549.240562 where: bonds (distance) C4'-P energy: -84.715 bonds (distance) P-C4' energy: -108.967 flat angles C4'-P-C4' energy: -125.425 flat angles P-C4'-P energy: -71.584 tors. eta vs tors. theta energy: -158.549 Dist. restrs. and SS energy: 8.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1770.676541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.676541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.364793 (E_RNA) where: Base-Base interactions energy: -1240.213 where: short stacking energy: -491.764 Base-Backbone interact. energy: 0.525 local terms energy: -544.676905 where: bonds (distance) C4'-P energy: -96.693 bonds (distance) P-C4' energy: -112.172 flat angles C4'-P-C4' energy: -113.226 flat angles P-C4'-P energy: -74.985 tors. eta vs tors. theta energy: -147.601 Dist. restrs. and SS energy: 13.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1681.927023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.927023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.447707 (E_RNA) where: Base-Base interactions energy: -1169.688 where: short stacking energy: -471.178 Base-Backbone interact. energy: 0.772 local terms energy: -537.531523 where: bonds (distance) C4'-P energy: -91.564 bonds (distance) P-C4' energy: -93.150 flat angles C4'-P-C4' energy: -131.604 flat angles P-C4'-P energy: -75.723 tors. eta vs tors. theta energy: -145.491 Dist. restrs. and SS energy: 24.521 (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: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1476.295508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.295508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.535166 (E_RNA) where: Base-Base interactions energy: -1052.317 where: short stacking energy: -416.481 Base-Backbone interact. energy: 2.530 local terms energy: -450.748229 where: bonds (distance) C4'-P energy: -85.713 bonds (distance) P-C4' energy: -80.976 flat angles C4'-P-C4' energy: -108.048 flat angles P-C4'-P energy: -67.459 tors. eta vs tors. theta energy: -108.553 Dist. restrs. and SS energy: 24.240 (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: 372 Temperature: 1.350000 Total energy: -1356.888203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.888203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.090537 (E_RNA) where: Base-Base interactions energy: -939.512 where: short stacking energy: -384.249 Base-Backbone interact. energy: 0.433 local terms energy: -454.011702 where: bonds (distance) C4'-P energy: -101.377 bonds (distance) P-C4' energy: -96.942 flat angles C4'-P-C4' energy: -98.026 flat angles P-C4'-P energy: -67.509 tors. eta vs tors. theta energy: -90.157 Dist. restrs. and SS energy: 36.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -2264.783696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.783696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.753909 (E_RNA) where: Base-Base interactions energy: -1590.613 where: short stacking energy: -637.540 Base-Backbone interact. energy: -2.379 local terms energy: -681.761584 where: bonds (distance) C4'-P energy: -134.532 bonds (distance) P-C4' energy: -122.502 flat angles C4'-P-C4' energy: -140.197 flat angles P-C4'-P energy: -96.307 tors. eta vs tors. theta energy: -188.224 Dist. restrs. and SS energy: 9.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -2174.283275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.283275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.164070 (E_RNA) where: Base-Base interactions energy: -1549.714 where: short stacking energy: -630.299 Base-Backbone interact. energy: -0.969 local terms energy: -645.480782 where: bonds (distance) C4'-P energy: -124.602 bonds (distance) P-C4' energy: -111.584 flat angles C4'-P-C4' energy: -131.622 flat angles P-C4'-P energy: -94.440 tors. eta vs tors. theta energy: -183.233 Dist. restrs. and SS energy: 21.881 (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: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -2062.565715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.565715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.238377 (E_RNA) where: Base-Base interactions energy: -1450.174 where: short stacking energy: -604.400 Base-Backbone interact. energy: -2.282 local terms energy: -629.782006 where: bonds (distance) C4'-P energy: -109.807 bonds (distance) P-C4' energy: -111.710 flat angles C4'-P-C4' energy: -140.998 flat angles P-C4'-P energy: -86.263 tors. eta vs tors. theta energy: -181.003 Dist. restrs. and SS energy: 19.673 (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: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -2074.304600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.304600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.836361 (E_RNA) where: Base-Base interactions energy: -1491.859 where: short stacking energy: -583.792 Base-Backbone interact. energy: 1.389 local terms energy: -612.366589 where: bonds (distance) C4'-P energy: -100.892 bonds (distance) P-C4' energy: -113.806 flat angles C4'-P-C4' energy: -140.181 flat angles P-C4'-P energy: -76.579 tors. eta vs tors. theta energy: -180.909 Dist. restrs. and SS energy: 28.532 (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: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1938.416596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.416596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.134770 (E_RNA) where: Base-Base interactions energy: -1381.375 where: short stacking energy: -553.863 Base-Backbone interact. energy: 0.031 local terms energy: -581.790374 where: bonds (distance) C4'-P energy: -102.971 bonds (distance) P-C4' energy: -111.581 flat angles C4'-P-C4' energy: -134.281 flat angles P-C4'-P energy: -75.004 tors. eta vs tors. theta energy: -157.953 Dist. restrs. and SS energy: 24.718 (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: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1876.858734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.858734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.626794 (E_RNA) where: Base-Base interactions energy: -1333.186 where: short stacking energy: -548.356 Base-Backbone interact. energy: -1.155 local terms energy: -556.286614 where: bonds (distance) C4'-P energy: -98.127 bonds (distance) P-C4' energy: -101.560 flat angles C4'-P-C4' energy: -126.790 flat angles P-C4'-P energy: -71.428 tors. eta vs tors. theta energy: -158.383 Dist. restrs. and SS energy: 13.768 (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: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1778.655268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.655268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.345740 (E_RNA) where: Base-Base interactions energy: -1247.160 where: short stacking energy: -484.720 Base-Backbone interact. energy: -2.844 local terms energy: -544.342304 where: bonds (distance) C4'-P energy: -91.554 bonds (distance) P-C4' energy: -110.736 flat angles C4'-P-C4' energy: -123.747 flat angles P-C4'-P energy: -76.909 tors. eta vs tors. theta energy: -141.397 Dist. restrs. and SS energy: 15.690 (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: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1678.354460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.354460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.654109 (E_RNA) where: Base-Base interactions energy: -1215.849 where: short stacking energy: -475.485 Base-Backbone interact. energy: -0.051 local terms energy: -487.753856 where: bonds (distance) C4'-P energy: -75.587 bonds (distance) P-C4' energy: -82.848 flat angles C4'-P-C4' energy: -133.071 flat angles P-C4'-P energy: -63.315 tors. eta vs tors. theta energy: -132.933 Dist. restrs. and SS energy: 25.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1493.282347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.282347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.513541 (E_RNA) where: Base-Base interactions energy: -1057.505 where: short stacking energy: -408.711 Base-Backbone interact. energy: 2.080 local terms energy: -453.088140 where: bonds (distance) C4'-P energy: -88.482 bonds (distance) P-C4' energy: -109.449 flat angles C4'-P-C4' energy: -97.987 flat angles P-C4'-P energy: -57.798 tors. eta vs tors. theta energy: -99.372 Dist. restrs. and SS energy: 15.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1358.114377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.114377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.355187 (E_RNA) where: Base-Base interactions energy: -959.326 where: short stacking energy: -366.035 Base-Backbone interact. energy: -2.640 local terms energy: -421.389213 where: bonds (distance) C4'-P energy: -88.248 bonds (distance) P-C4' energy: -82.300 flat angles C4'-P-C4' energy: -96.699 flat angles P-C4'-P energy: -60.010 tors. eta vs tors. theta energy: -94.132 Dist. restrs. and SS energy: 25.241 (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: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -2281.736791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.736791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.099602 (E_RNA) where: Base-Base interactions energy: -1613.826 where: short stacking energy: -669.182 Base-Backbone interact. energy: -4.653 local terms energy: -674.620834 where: bonds (distance) C4'-P energy: -118.698 bonds (distance) P-C4' energy: -122.057 flat angles C4'-P-C4' energy: -147.579 flat angles P-C4'-P energy: -96.741 tors. eta vs tors. theta energy: -189.545 Dist. restrs. and SS energy: 11.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -2181.764840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.764840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.551163 (E_RNA) where: Base-Base interactions energy: -1546.399 where: short stacking energy: -642.060 Base-Backbone interact. energy: -3.084 local terms energy: -652.068737 where: bonds (distance) C4'-P energy: -110.023 bonds (distance) P-C4' energy: -126.308 flat angles C4'-P-C4' energy: -150.513 flat angles P-C4'-P energy: -86.104 tors. eta vs tors. theta energy: -179.120 Dist. restrs. and SS energy: 19.786 (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: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -2066.361948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.361948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.807428 (E_RNA) where: Base-Base interactions energy: -1437.527 where: short stacking energy: -584.816 Base-Backbone interact. energy: -4.755 local terms energy: -644.525354 where: bonds (distance) C4'-P energy: -107.050 bonds (distance) P-C4' energy: -123.859 flat angles C4'-P-C4' energy: -137.262 flat angles P-C4'-P energy: -95.151 tors. eta vs tors. theta energy: -181.203 Dist. restrs. and SS energy: 20.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -2079.779516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.779516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.037136 (E_RNA) where: Base-Base interactions energy: -1512.682 where: short stacking energy: -608.691 Base-Backbone interact. energy: 1.761 local terms energy: -597.116130 where: bonds (distance) C4'-P energy: -106.219 bonds (distance) P-C4' energy: -112.399 flat angles C4'-P-C4' energy: -134.066 flat angles P-C4'-P energy: -70.668 tors. eta vs tors. theta energy: -173.764 Dist. restrs. and SS energy: 28.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1980.210066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.210066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.305113 (E_RNA) where: Base-Base interactions energy: -1405.965 where: short stacking energy: -580.989 Base-Backbone interact. energy: -1.615 local terms energy: -587.725203 where: bonds (distance) C4'-P energy: -99.686 bonds (distance) P-C4' energy: -117.425 flat angles C4'-P-C4' energy: -131.170 flat angles P-C4'-P energy: -80.151 tors. eta vs tors. theta energy: -159.293 Dist. restrs. and SS energy: 15.095 (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: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1827.400006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.400006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.008225 (E_RNA) where: Base-Base interactions energy: -1263.188 where: short stacking energy: -499.172 Base-Backbone interact. energy: 2.952 local terms energy: -577.772424 where: bonds (distance) C4'-P energy: -106.440 bonds (distance) P-C4' energy: -125.267 flat angles C4'-P-C4' energy: -136.002 flat angles P-C4'-P energy: -73.762 tors. eta vs tors. theta energy: -136.301 Dist. restrs. and SS energy: 10.608 (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: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1815.542151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.542151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.454877 (E_RNA) where: Base-Base interactions energy: -1303.790 where: short stacking energy: -536.427 Base-Backbone interact. energy: -0.920 local terms energy: -528.744041 where: bonds (distance) C4'-P energy: -81.093 bonds (distance) P-C4' energy: -98.794 flat angles C4'-P-C4' energy: -119.873 flat angles P-C4'-P energy: -80.783 tors. eta vs tors. theta energy: -148.200 Dist. restrs. and SS energy: 17.913 (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: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1688.792727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.792727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.320641 (E_RNA) where: Base-Base interactions energy: -1189.711 where: short stacking energy: -474.509 Base-Backbone interact. energy: 3.436 local terms energy: -523.044990 where: bonds (distance) C4'-P energy: -83.256 bonds (distance) P-C4' energy: -94.501 flat angles C4'-P-C4' energy: -124.293 flat angles P-C4'-P energy: -66.642 tors. eta vs tors. theta energy: -154.353 Dist. restrs. and SS energy: 20.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1509.621020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.621020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.773262 (E_RNA) where: Base-Base interactions energy: -1043.969 where: short stacking energy: -424.652 Base-Backbone interact. energy: -2.392 local terms energy: -483.412336 where: bonds (distance) C4'-P energy: -86.162 bonds (distance) P-C4' energy: -90.576 flat angles C4'-P-C4' energy: -117.337 flat angles P-C4'-P energy: -77.541 tors. eta vs tors. theta energy: -111.796 Dist. restrs. and SS energy: 20.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1380.396187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.396187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.065668 (E_RNA) where: Base-Base interactions energy: -967.064 where: short stacking energy: -388.260 Base-Backbone interact. energy: -2.835 local terms energy: -437.166639 where: bonds (distance) C4'-P energy: -87.808 bonds (distance) P-C4' energy: -109.361 flat angles C4'-P-C4' energy: -86.224 flat angles P-C4'-P energy: -53.006 tors. eta vs tors. theta energy: -100.767 Dist. restrs. and SS energy: 26.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -2268.242246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.242246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.349329 (E_RNA) where: Base-Base interactions energy: -1584.713 where: short stacking energy: -624.789 Base-Backbone interact. energy: -2.665 local terms energy: -692.971167 where: bonds (distance) C4'-P energy: -136.649 bonds (distance) P-C4' energy: -123.233 flat angles C4'-P-C4' energy: -139.954 flat angles P-C4'-P energy: -110.211 tors. eta vs tors. theta energy: -182.925 Dist. restrs. and SS energy: 12.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -2161.268076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.268076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.697240 (E_RNA) where: Base-Base interactions energy: -1547.549 where: short stacking energy: -602.977 Base-Backbone interact. energy: -1.598 local terms energy: -631.550008 where: bonds (distance) C4'-P energy: -111.156 bonds (distance) P-C4' energy: -122.728 flat angles C4'-P-C4' energy: -137.783 flat angles P-C4'-P energy: -81.004 tors. eta vs tors. theta energy: -178.879 Dist. restrs. and SS energy: 19.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -2107.532237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.532237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.220457 (E_RNA) where: Base-Base interactions energy: -1492.901 where: short stacking energy: -634.523 Base-Backbone interact. energy: -3.947 local terms energy: -626.372381 where: bonds (distance) C4'-P energy: -109.721 bonds (distance) P-C4' energy: -108.249 flat angles C4'-P-C4' energy: -138.230 flat angles P-C4'-P energy: -87.751 tors. eta vs tors. theta energy: -182.422 Dist. restrs. and SS energy: 15.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -2086.161586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.161586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.027333 (E_RNA) where: Base-Base interactions energy: -1457.727 where: short stacking energy: -619.654 Base-Backbone interact. energy: -5.590 local terms energy: -644.709497 where: bonds (distance) C4'-P energy: -107.209 bonds (distance) P-C4' energy: -119.789 flat angles C4'-P-C4' energy: -143.648 flat angles P-C4'-P energy: -85.151 tors. eta vs tors. theta energy: -188.912 Dist. restrs. and SS energy: 21.866 (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: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1947.928880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.928880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.126316 (E_RNA) where: Base-Base interactions energy: -1339.452 where: short stacking energy: -534.462 Base-Backbone interact. energy: -1.243 local terms energy: -620.431647 where: bonds (distance) C4'-P energy: -130.075 bonds (distance) P-C4' energy: -121.062 flat angles C4'-P-C4' energy: -123.141 flat angles P-C4'-P energy: -82.689 tors. eta vs tors. theta energy: -163.466 Dist. restrs. and SS energy: 13.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1871.824763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.824763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.151568 (E_RNA) where: Base-Base interactions energy: -1339.679 where: short stacking energy: -559.995 Base-Backbone interact. energy: -0.671 local terms energy: -542.802172 where: bonds (distance) C4'-P energy: -104.737 bonds (distance) P-C4' energy: -109.531 flat angles C4'-P-C4' energy: -127.629 flat angles P-C4'-P energy: -57.353 tors. eta vs tors. theta energy: -143.553 Dist. restrs. and SS energy: 11.327 (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: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1793.410591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.410591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.781444 (E_RNA) where: Base-Base interactions energy: -1250.825 where: short stacking energy: -500.625 Base-Backbone interact. energy: -3.599 local terms energy: -551.357893 where: bonds (distance) C4'-P energy: -106.250 bonds (distance) P-C4' energy: -122.514 flat angles C4'-P-C4' energy: -116.491 flat angles P-C4'-P energy: -62.710 tors. eta vs tors. theta energy: -143.393 Dist. restrs. and SS energy: 12.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1689.587621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.587621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.083669 (E_RNA) where: Base-Base interactions energy: -1206.772 where: short stacking energy: -473.511 Base-Backbone interact. energy: 1.363 local terms energy: -507.674043 where: bonds (distance) C4'-P energy: -88.440 bonds (distance) P-C4' energy: -108.783 flat angles C4'-P-C4' energy: -118.279 flat angles P-C4'-P energy: -67.926 tors. eta vs tors. theta energy: -124.246 Dist. restrs. and SS energy: 23.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1512.537305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.537305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.156646 (E_RNA) where: Base-Base interactions energy: -1074.455 where: short stacking energy: -439.980 Base-Backbone interact. energy: -1.645 local terms energy: -456.056120 where: bonds (distance) C4'-P energy: -77.691 bonds (distance) P-C4' energy: -97.358 flat angles C4'-P-C4' energy: -107.567 flat angles P-C4'-P energy: -65.951 tors. eta vs tors. theta energy: -107.488 Dist. restrs. and SS energy: 19.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1349.113861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.113861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.862434 (E_RNA) where: Base-Base interactions energy: -960.227 where: short stacking energy: -374.257 Base-Backbone interact. energy: -1.517 local terms energy: -419.117920 where: bonds (distance) C4'-P energy: -88.889 bonds (distance) P-C4' energy: -69.602 flat angles C4'-P-C4' energy: -106.100 flat angles P-C4'-P energy: -51.201 tors. eta vs tors. theta energy: -103.325 Dist. restrs. and SS energy: 31.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -2257.193131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.193131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.480419 (E_RNA) where: Base-Base interactions energy: -1606.869 where: short stacking energy: -638.380 Base-Backbone interact. energy: 2.791 local terms energy: -664.402559 where: bonds (distance) C4'-P energy: -132.294 bonds (distance) P-C4' energy: -119.769 flat angles C4'-P-C4' energy: -140.474 flat angles P-C4'-P energy: -94.300 tors. eta vs tors. theta energy: -177.566 Dist. restrs. and SS energy: 11.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -2141.432955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.432955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.684657 (E_RNA) where: Base-Base interactions energy: -1527.137 where: short stacking energy: -588.146 Base-Backbone interact. energy: 4.101 local terms energy: -639.648739 where: bonds (distance) C4'-P energy: -130.391 bonds (distance) P-C4' energy: -118.470 flat angles C4'-P-C4' energy: -141.719 flat angles P-C4'-P energy: -77.895 tors. eta vs tors. theta energy: -171.173 Dist. restrs. and SS energy: 21.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -2121.324245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.324245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.946986 (E_RNA) where: Base-Base interactions energy: -1505.131 where: short stacking energy: -625.301 Base-Backbone interact. energy: 2.436 local terms energy: -632.251247 where: bonds (distance) C4'-P energy: -120.093 bonds (distance) P-C4' energy: -103.375 flat angles C4'-P-C4' energy: -142.210 flat angles P-C4'-P energy: -94.755 tors. eta vs tors. theta energy: -171.817 Dist. restrs. and SS energy: 13.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -2080.260872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.260872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.604384 (E_RNA) where: Base-Base interactions energy: -1483.708 where: short stacking energy: -581.028 Base-Backbone interact. energy: -7.069 local terms energy: -610.827364 where: bonds (distance) C4'-P energy: -92.922 bonds (distance) P-C4' energy: -128.781 flat angles C4'-P-C4' energy: -130.648 flat angles P-C4'-P energy: -84.908 tors. eta vs tors. theta energy: -173.568 Dist. restrs. and SS energy: 21.344 (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: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1898.029696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.029696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.933847 (E_RNA) where: Base-Base interactions energy: -1351.783 where: short stacking energy: -533.725 Base-Backbone interact. energy: 4.624 local terms energy: -560.774683 where: bonds (distance) C4'-P energy: -98.365 bonds (distance) P-C4' energy: -115.692 flat angles C4'-P-C4' energy: -124.658 flat angles P-C4'-P energy: -76.671 tors. eta vs tors. theta energy: -145.389 Dist. restrs. and SS energy: 9.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1901.981652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.981652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.395797 (E_RNA) where: Base-Base interactions energy: -1357.634 where: short stacking energy: -572.212 Base-Backbone interact. energy: -3.533 local terms energy: -555.228256 where: bonds (distance) C4'-P energy: -89.236 bonds (distance) P-C4' energy: -96.177 flat angles C4'-P-C4' energy: -123.964 flat angles P-C4'-P energy: -78.046 tors. eta vs tors. theta energy: -167.805 Dist. restrs. and SS energy: 14.414 (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: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1814.348310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.348310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.572957 (E_RNA) where: Base-Base interactions energy: -1303.515 where: short stacking energy: -492.586 Base-Backbone interact. energy: 6.264 local terms energy: -534.321691 where: bonds (distance) C4'-P energy: -110.350 bonds (distance) P-C4' energy: -106.890 flat angles C4'-P-C4' energy: -121.531 flat angles P-C4'-P energy: -50.164 tors. eta vs tors. theta energy: -145.387 Dist. restrs. and SS energy: 17.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1755.429429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.429429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.820170 (E_RNA) where: Base-Base interactions energy: -1208.933 where: short stacking energy: -478.868 Base-Backbone interact. energy: -1.292 local terms energy: -566.594774 where: bonds (distance) C4'-P energy: -106.403 bonds (distance) P-C4' energy: -117.449 flat angles C4'-P-C4' energy: -125.585 flat angles P-C4'-P energy: -73.864 tors. eta vs tors. theta energy: -143.294 Dist. restrs. and SS energy: 21.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1560.146503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.146503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.037973 (E_RNA) where: Base-Base interactions energy: -1115.518 where: short stacking energy: -425.726 Base-Backbone interact. energy: -3.676 local terms energy: -464.843594 where: bonds (distance) C4'-P energy: -101.640 bonds (distance) P-C4' energy: -107.391 flat angles C4'-P-C4' energy: -98.366 flat angles P-C4'-P energy: -64.185 tors. eta vs tors. theta energy: -93.263 Dist. restrs. and SS energy: 23.891 (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: 376 Temperature: 1.350000 Total energy: -1317.687906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.687906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.276039 (E_RNA) where: Base-Base interactions energy: -933.224 where: short stacking energy: -361.335 Base-Backbone interact. energy: -5.539 local terms energy: -410.513188 where: bonds (distance) C4'-P energy: -81.165 bonds (distance) P-C4' energy: -91.562 flat angles C4'-P-C4' energy: -93.575 flat angles P-C4'-P energy: -62.198 tors. eta vs tors. theta energy: -82.014 Dist. restrs. and SS energy: 31.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -2250.420470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.420470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.737497 (E_RNA) where: Base-Base interactions energy: -1597.132 where: short stacking energy: -636.648 Base-Backbone interact. energy: 10.293 local terms energy: -673.898854 where: bonds (distance) C4'-P energy: -115.541 bonds (distance) P-C4' energy: -127.827 flat angles C4'-P-C4' energy: -141.904 flat angles P-C4'-P energy: -96.690 tors. eta vs tors. theta energy: -191.937 Dist. restrs. and SS energy: 10.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -2171.690041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.690041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.362691 (E_RNA) where: Base-Base interactions energy: -1550.375 where: short stacking energy: -630.125 Base-Backbone interact. energy: -1.171 local terms energy: -640.817117 where: bonds (distance) C4'-P energy: -97.672 bonds (distance) P-C4' energy: -122.362 flat angles C4'-P-C4' energy: -145.545 flat angles P-C4'-P energy: -100.097 tors. eta vs tors. theta energy: -175.141 Dist. restrs. and SS energy: 20.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -2146.705551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.705551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.996266 (E_RNA) where: Base-Base interactions energy: -1514.353 where: short stacking energy: -620.949 Base-Backbone interact. energy: 0.090 local terms energy: -644.733669 where: bonds (distance) C4'-P energy: -105.157 bonds (distance) P-C4' energy: -130.799 flat angles C4'-P-C4' energy: -142.443 flat angles P-C4'-P energy: -87.227 tors. eta vs tors. theta energy: -179.109 Dist. restrs. and SS energy: 12.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -2077.931293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.931293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.801895 (E_RNA) where: Base-Base interactions energy: -1463.452 where: short stacking energy: -592.277 Base-Backbone interact. energy: 1.718 local terms energy: -644.068251 where: bonds (distance) C4'-P energy: -111.766 bonds (distance) P-C4' energy: -124.777 flat angles C4'-P-C4' energy: -134.949 flat angles P-C4'-P energy: -95.389 tors. eta vs tors. theta energy: -177.187 Dist. restrs. and SS energy: 27.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1884.454676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.454676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.239336 (E_RNA) where: Base-Base interactions energy: -1333.107 where: short stacking energy: -542.313 Base-Backbone interact. energy: -1.940 local terms energy: -561.192548 where: bonds (distance) C4'-P energy: -94.553 bonds (distance) P-C4' energy: -122.148 flat angles C4'-P-C4' energy: -121.560 flat angles P-C4'-P energy: -78.319 tors. eta vs tors. theta energy: -144.612 Dist. restrs. and SS energy: 11.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1813.851080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.851080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.931796 (E_RNA) where: Base-Base interactions energy: -1272.645 where: short stacking energy: -512.737 Base-Backbone interact. energy: -2.386 local terms energy: -555.900489 where: bonds (distance) C4'-P energy: -121.339 bonds (distance) P-C4' energy: -97.205 flat angles C4'-P-C4' energy: -124.681 flat angles P-C4'-P energy: -64.230 tors. eta vs tors. theta energy: -148.446 Dist. restrs. and SS energy: 17.081 (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: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1848.142157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.142157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.395611 (E_RNA) where: Base-Base interactions energy: -1309.841 where: short stacking energy: -519.873 Base-Backbone interact. energy: -2.080 local terms energy: -555.473876 where: bonds (distance) C4'-P energy: -107.471 bonds (distance) P-C4' energy: -91.656 flat angles C4'-P-C4' energy: -114.813 flat angles P-C4'-P energy: -89.112 tors. eta vs tors. theta energy: -152.422 Dist. restrs. and SS energy: 19.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1666.758847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.758847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.806815 (E_RNA) where: Base-Base interactions energy: -1175.796 where: short stacking energy: -467.982 Base-Backbone interact. energy: 1.685 local terms energy: -506.695525 where: bonds (distance) C4'-P energy: -99.529 bonds (distance) P-C4' energy: -88.469 flat angles C4'-P-C4' energy: -107.644 flat angles P-C4'-P energy: -86.134 tors. eta vs tors. theta energy: -124.919 Dist. restrs. and SS energy: 14.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1531.127516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.127516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.560428 (E_RNA) where: Base-Base interactions energy: -1089.722 where: short stacking energy: -436.127 Base-Backbone interact. energy: -2.167 local terms energy: -470.671291 where: bonds (distance) C4'-P energy: -75.997 bonds (distance) P-C4' energy: -106.465 flat angles C4'-P-C4' energy: -105.403 flat angles P-C4'-P energy: -70.371 tors. eta vs tors. theta energy: -112.436 Dist. restrs. and SS energy: 31.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1342.003902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.003902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.154833 (E_RNA) where: Base-Base interactions energy: -966.030 where: short stacking energy: -386.581 Base-Backbone interact. energy: 5.204 local terms energy: -418.328574 where: bonds (distance) C4'-P energy: -77.917 bonds (distance) P-C4' energy: -100.485 flat angles C4'-P-C4' energy: -95.128 flat angles P-C4'-P energy: -57.771 tors. eta vs tors. theta energy: -87.028 Dist. restrs. and SS energy: 37.151 (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: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -2266.264258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.264258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.796344 (E_RNA) where: Base-Base interactions energy: -1596.032 where: short stacking energy: -632.417 Base-Backbone interact. energy: 2.014 local terms energy: -683.778056 where: bonds (distance) C4'-P energy: -123.889 bonds (distance) P-C4' energy: -129.880 flat angles C4'-P-C4' energy: -142.786 flat angles P-C4'-P energy: -102.529 tors. eta vs tors. theta energy: -184.695 Dist. restrs. and SS energy: 11.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -2200.766450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.766450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.144355 (E_RNA) where: Base-Base interactions energy: -1557.966 where: short stacking energy: -620.679 Base-Backbone interact. energy: -1.898 local terms energy: -664.279869 where: bonds (distance) C4'-P energy: -117.429 bonds (distance) P-C4' energy: -139.343 flat angles C4'-P-C4' energy: -135.965 flat angles P-C4'-P energy: -84.931 tors. eta vs tors. theta energy: -186.612 Dist. restrs. and SS energy: 23.378 (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: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -2141.924407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.924407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.754352 (E_RNA) where: Base-Base interactions energy: -1507.382 where: short stacking energy: -626.716 Base-Backbone interact. energy: -2.009 local terms energy: -645.363517 where: bonds (distance) C4'-P energy: -126.980 bonds (distance) P-C4' energy: -124.435 flat angles C4'-P-C4' energy: -130.419 flat angles P-C4'-P energy: -82.753 tors. eta vs tors. theta energy: -180.777 Dist. restrs. and SS energy: 12.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -2068.675222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.675222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.758453 (E_RNA) where: Base-Base interactions energy: -1458.084 where: short stacking energy: -586.383 Base-Backbone interact. energy: 6.498 local terms energy: -640.172318 where: bonds (distance) C4'-P energy: -117.782 bonds (distance) P-C4' energy: -129.326 flat angles C4'-P-C4' energy: -135.033 flat angles P-C4'-P energy: -86.326 tors. eta vs tors. theta energy: -171.706 Dist. restrs. and SS energy: 23.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1933.916021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.916021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.809897 (E_RNA) where: Base-Base interactions energy: -1360.506 where: short stacking energy: -557.166 Base-Backbone interact. energy: 2.057 local terms energy: -589.360754 where: bonds (distance) C4'-P energy: -106.714 bonds (distance) P-C4' energy: -111.589 flat angles C4'-P-C4' energy: -135.376 flat angles P-C4'-P energy: -87.709 tors. eta vs tors. theta energy: -147.974 Dist. restrs. and SS energy: 13.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1852.185453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.185453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.530819 (E_RNA) where: Base-Base interactions energy: -1284.773 where: short stacking energy: -481.454 Base-Backbone interact. energy: -4.598 local terms energy: -584.160646 where: bonds (distance) C4'-P energy: -114.747 bonds (distance) P-C4' energy: -113.027 flat angles C4'-P-C4' energy: -114.615 flat angles P-C4'-P energy: -92.088 tors. eta vs tors. theta energy: -149.684 Dist. restrs. and SS energy: 21.345 (S_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: 378 Temperature: 1.200000 Total energy: -1830.515901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.515901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.468606 (E_RNA) where: Base-Base interactions energy: -1320.114 where: short stacking energy: -539.263 Base-Backbone interact. energy: -1.935 local terms energy: -534.419154 where: bonds (distance) C4'-P energy: -92.897 bonds (distance) P-C4' energy: -107.547 flat angles C4'-P-C4' energy: -115.542 flat angles P-C4'-P energy: -63.300 tors. eta vs tors. theta energy: -155.133 Dist. restrs. and SS energy: 25.953 (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: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1777.676701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.676701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.595573 (E_RNA) where: Base-Base interactions energy: -1252.441 where: short stacking energy: -502.151 Base-Backbone interact. energy: -2.825 local terms energy: -541.329404 where: bonds (distance) C4'-P energy: -115.259 bonds (distance) P-C4' energy: -112.001 flat angles C4'-P-C4' energy: -115.160 flat angles P-C4'-P energy: -65.054 tors. eta vs tors. theta energy: -133.855 Dist. restrs. and SS energy: 18.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1566.028940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.028940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.458043 (E_RNA) where: Base-Base interactions energy: -1103.290 where: short stacking energy: -443.057 Base-Backbone interact. energy: -1.129 local terms energy: -488.038433 where: bonds (distance) C4'-P energy: -92.560 bonds (distance) P-C4' energy: -89.064 flat angles C4'-P-C4' energy: -108.343 flat angles P-C4'-P energy: -75.118 tors. eta vs tors. theta energy: -122.953 Dist. restrs. and SS energy: 26.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1363.644760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.644760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.777539 (E_RNA) where: Base-Base interactions energy: -932.794 where: short stacking energy: -365.777 Base-Backbone interact. energy: -0.609 local terms energy: -453.374732 where: bonds (distance) C4'-P energy: -107.426 bonds (distance) P-C4' energy: -99.730 flat angles C4'-P-C4' energy: -102.069 flat angles P-C4'-P energy: -54.141 tors. eta vs tors. theta energy: -90.009 Dist. restrs. and SS energy: 23.133 (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: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -2274.670631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.670631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.785421 (E_RNA) where: Base-Base interactions energy: -1624.062 where: short stacking energy: -644.255 Base-Backbone interact. energy: -3.521 local terms energy: -659.202037 where: bonds (distance) C4'-P energy: -121.384 bonds (distance) P-C4' energy: -127.656 flat angles C4'-P-C4' energy: -144.657 flat angles P-C4'-P energy: -92.971 tors. eta vs tors. theta energy: -172.534 Dist. restrs. and SS energy: 12.115 (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: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -2177.515930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.515930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.536081 (E_RNA) where: Base-Base interactions energy: -1540.698 where: short stacking energy: -605.315 Base-Backbone interact. energy: -1.395 local terms energy: -656.442808 where: bonds (distance) C4'-P energy: -123.680 bonds (distance) P-C4' energy: -133.395 flat angles C4'-P-C4' energy: -137.050 flat angles P-C4'-P energy: -94.770 tors. eta vs tors. theta energy: -167.547 Dist. restrs. and SS energy: 21.020 (S_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: 379 Temperature: 1.000000 Total energy: -2143.589184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.589184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.988014 (E_RNA) where: Base-Base interactions energy: -1503.274 where: short stacking energy: -603.246 Base-Backbone interact. energy: -0.871 local terms energy: -653.842654 where: bonds (distance) C4'-P energy: -111.367 bonds (distance) P-C4' energy: -139.374 flat angles C4'-P-C4' energy: -129.740 flat angles P-C4'-P energy: -98.477 tors. eta vs tors. theta energy: -174.884 Dist. restrs. and SS energy: 14.399 (S_DIST_RNA) chem. 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: -2102.574855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.574855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.383977 (E_RNA) where: Base-Base interactions energy: -1496.037 where: short stacking energy: -601.743 Base-Backbone interact. energy: -1.933 local terms energy: -625.414442 where: bonds (distance) C4'-P energy: -109.794 bonds (distance) P-C4' energy: -118.038 flat angles C4'-P-C4' energy: -129.622 flat angles P-C4'-P energy: -90.955 tors. eta vs tors. theta energy: -177.006 Dist. restrs. and SS energy: 20.809 (S_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: 379 Temperature: 1.100000 Total energy: -1958.829787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.829787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.959140 (E_RNA) where: Base-Base interactions energy: -1371.485 where: short stacking energy: -569.744 Base-Backbone interact. energy: -1.250 local terms energy: -600.223400 where: bonds (distance) C4'-P energy: -114.494 bonds (distance) P-C4' energy: -109.450 flat angles C4'-P-C4' energy: -124.163 flat angles P-C4'-P energy: -87.185 tors. eta vs tors. theta energy: -164.931 Dist. restrs. and SS energy: 14.129 (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: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1791.100985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.100985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.246981 (E_RNA) where: Base-Base interactions energy: -1242.231 where: short stacking energy: -506.636 Base-Backbone interact. energy: -2.762 local terms energy: -561.253300 where: bonds (distance) C4'-P energy: -110.169 bonds (distance) P-C4' energy: -109.302 flat angles C4'-P-C4' energy: -124.398 flat angles P-C4'-P energy: -68.201 tors. eta vs tors. theta energy: -149.183 Dist. restrs. and SS energy: 15.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1825.250594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.250594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.852469 (E_RNA) where: Base-Base interactions energy: -1291.315 where: short stacking energy: -513.322 Base-Backbone interact. energy: -2.000 local terms energy: -548.537614 where: bonds (distance) C4'-P energy: -112.349 bonds (distance) P-C4' energy: -95.141 flat angles C4'-P-C4' energy: -126.865 flat angles P-C4'-P energy: -69.091 tors. eta vs tors. theta energy: -145.091 Dist. restrs. and SS energy: 16.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1699.698785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.698785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.651434 (E_RNA) where: Base-Base interactions energy: -1203.011 where: short stacking energy: -464.788 Base-Backbone interact. energy: -5.782 local terms energy: -505.858498 where: bonds (distance) C4'-P energy: -85.104 bonds (distance) P-C4' energy: -88.359 flat angles C4'-P-C4' energy: -124.276 flat angles P-C4'-P energy: -79.307 tors. eta vs tors. theta energy: -128.813 Dist. restrs. and SS energy: 14.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1505.749259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.749259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.248813 (E_RNA) where: Base-Base interactions energy: -1064.827 where: short stacking energy: -408.762 Base-Backbone interact. energy: 5.082 local terms energy: -476.503399 where: bonds (distance) C4'-P energy: -97.898 bonds (distance) P-C4' energy: -97.358 flat angles C4'-P-C4' energy: -118.020 flat angles P-C4'-P energy: -47.180 tors. eta vs tors. theta energy: -116.046 Dist. restrs. and SS energy: 30.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1297.234213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.234213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.788546 (E_RNA) where: Base-Base interactions energy: -927.343 where: short stacking energy: -370.460 Base-Backbone interact. energy: 2.860 local terms energy: -408.304717 where: bonds (distance) C4'-P energy: -92.919 bonds (distance) P-C4' energy: -98.103 flat angles C4'-P-C4' energy: -86.363 flat angles P-C4'-P energy: -54.177 tors. eta vs tors. theta energy: -76.743 Dist. restrs. and SS energy: 35.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -2249.386476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.386476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.044526 (E_RNA) where: Base-Base interactions energy: -1589.565 where: short stacking energy: -643.005 Base-Backbone interact. energy: 4.716 local terms energy: -675.195050 where: bonds (distance) C4'-P energy: -119.972 bonds (distance) P-C4' energy: -121.359 flat angles C4'-P-C4' energy: -150.980 flat angles P-C4'-P energy: -94.929 tors. eta vs tors. theta energy: -187.956 Dist. restrs. and SS energy: 10.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -2150.119146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.119146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.968207 (E_RNA) where: Base-Base interactions energy: -1527.415 where: short stacking energy: -587.857 Base-Backbone interact. energy: -0.880 local terms energy: -642.672738 where: bonds (distance) C4'-P energy: -121.085 bonds (distance) P-C4' energy: -125.309 flat angles C4'-P-C4' energy: -132.415 flat angles P-C4'-P energy: -95.027 tors. eta vs tors. theta energy: -168.838 Dist. restrs. and SS energy: 20.849 (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: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -2138.313472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.313472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.352807 (E_RNA) where: Base-Base interactions energy: -1502.874 where: short stacking energy: -581.873 Base-Backbone interact. energy: -3.010 local terms energy: -643.469243 where: bonds (distance) C4'-P energy: -134.515 bonds (distance) P-C4' energy: -110.398 flat angles C4'-P-C4' energy: -130.350 flat angles P-C4'-P energy: -88.055 tors. eta vs tors. theta energy: -180.151 Dist. restrs. and SS energy: 11.039 (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: 380 Temperature: 1.050000 Total energy: -2095.642531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.642531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.982182 (E_RNA) where: Base-Base interactions energy: -1486.160 where: short stacking energy: -595.007 Base-Backbone interact. energy: -6.260 local terms energy: -624.561692 where: bonds (distance) C4'-P energy: -107.660 bonds (distance) P-C4' energy: -123.344 flat angles C4'-P-C4' energy: -129.530 flat angles P-C4'-P energy: -84.056 tors. eta vs tors. theta energy: -179.971 Dist. restrs. and SS energy: 21.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1952.786359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.786359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.043045 (E_RNA) where: Base-Base interactions energy: -1384.112 where: short stacking energy: -556.999 Base-Backbone interact. energy: 2.265 local terms energy: -582.196877 where: bonds (distance) C4'-P energy: -115.231 bonds (distance) P-C4' energy: -105.304 flat angles C4'-P-C4' energy: -138.764 flat angles P-C4'-P energy: -71.452 tors. eta vs tors. theta energy: -151.446 Dist. restrs. and SS energy: 11.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1772.257922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.257922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.694580 (E_RNA) where: Base-Base interactions energy: -1250.118 where: short stacking energy: -506.186 Base-Backbone interact. energy: 1.081 local terms energy: -537.657448 where: bonds (distance) C4'-P energy: -109.576 bonds (distance) P-C4' energy: -100.256 flat angles C4'-P-C4' energy: -113.901 flat angles P-C4'-P energy: -80.932 tors. eta vs tors. theta energy: -132.991 Dist. restrs. and SS energy: 14.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1835.313757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.313757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.193580 (E_RNA) where: Base-Base interactions energy: -1281.180 where: short stacking energy: -513.245 Base-Backbone interact. energy: 2.936 local terms energy: -572.949333 where: bonds (distance) C4'-P energy: -116.010 bonds (distance) P-C4' energy: -118.297 flat angles C4'-P-C4' energy: -113.952 flat angles P-C4'-P energy: -72.338 tors. eta vs tors. theta energy: -152.351 Dist. restrs. and SS energy: 15.880 (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: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1714.483089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.483089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.388116 (E_RNA) where: Base-Base interactions energy: -1226.355 where: short stacking energy: -476.103 Base-Backbone interact. energy: -4.717 local terms energy: -502.315728 where: bonds (distance) C4'-P energy: -90.401 bonds (distance) P-C4' energy: -100.069 flat angles C4'-P-C4' energy: -118.630 flat angles P-C4'-P energy: -70.846 tors. eta vs tors. theta energy: -122.370 Dist. restrs. and SS energy: 18.905 (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: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1505.424857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.424857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.191829 (E_RNA) where: Base-Base interactions energy: -1058.926 where: short stacking energy: -422.685 Base-Backbone interact. energy: 6.513 local terms energy: -481.778282 where: bonds (distance) C4'-P energy: -92.705 bonds (distance) P-C4' energy: -111.655 flat angles C4'-P-C4' energy: -116.370 flat angles P-C4'-P energy: -56.200 tors. eta vs tors. theta energy: -104.848 Dist. restrs. and SS energy: 28.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1312.141154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.141154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.318082 (E_RNA) where: Base-Base interactions energy: -928.476 where: short stacking energy: -386.347 Base-Backbone interact. energy: -2.554 local terms energy: -421.288086 where: bonds (distance) C4'-P energy: -83.370 bonds (distance) P-C4' energy: -92.841 flat angles C4'-P-C4' energy: -96.809 flat angles P-C4'-P energy: -48.017 tors. eta vs tors. theta energy: -100.252 Dist. restrs. and SS energy: 40.177 (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: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -2256.887513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.887513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.781777 (E_RNA) where: Base-Base interactions energy: -1621.841 where: short stacking energy: -657.893 Base-Backbone interact. energy: -5.110 local terms energy: -641.830579 where: bonds (distance) C4'-P energy: -116.643 bonds (distance) P-C4' energy: -120.821 flat angles C4'-P-C4' energy: -128.453 flat angles P-C4'-P energy: -90.367 tors. eta vs tors. theta energy: -185.547 Dist. restrs. and SS energy: 11.894 (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: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -2191.892170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.892170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.391536 (E_RNA) where: Base-Base interactions energy: -1534.446 where: short stacking energy: -612.316 Base-Backbone interact. energy: -2.855 local terms energy: -668.090813 where: bonds (distance) C4'-P energy: -118.352 bonds (distance) P-C4' energy: -122.133 flat angles C4'-P-C4' energy: -144.181 flat angles P-C4'-P energy: -95.244 tors. eta vs tors. theta energy: -188.180 Dist. restrs. and SS energy: 13.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -2138.442070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.442070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.337377 (E_RNA) where: Base-Base interactions energy: -1527.300 where: short stacking energy: -603.370 Base-Backbone interact. energy: -2.257 local terms energy: -641.781048 where: bonds (distance) C4'-P energy: -114.479 bonds (distance) P-C4' energy: -119.458 flat angles C4'-P-C4' energy: -142.034 flat angles P-C4'-P energy: -93.879 tors. eta vs tors. theta energy: -171.931 Dist. restrs. and SS energy: 32.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -2074.289032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.289032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.086355 (E_RNA) where: Base-Base interactions energy: -1469.956 where: short stacking energy: -581.539 Base-Backbone interact. energy: -2.771 local terms energy: -625.359289 where: bonds (distance) C4'-P energy: -112.695 bonds (distance) P-C4' energy: -126.054 flat angles C4'-P-C4' energy: -134.817 flat angles P-C4'-P energy: -78.548 tors. eta vs tors. theta energy: -173.244 Dist. restrs. and SS energy: 23.797 (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: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1947.495572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.495572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.859292 (E_RNA) where: Base-Base interactions energy: -1413.244 where: short stacking energy: -557.056 Base-Backbone interact. energy: -2.292 local terms energy: -546.323480 where: bonds (distance) C4'-P energy: -80.187 bonds (distance) P-C4' energy: -104.628 flat angles C4'-P-C4' energy: -133.326 flat angles P-C4'-P energy: -81.147 tors. eta vs tors. theta energy: -147.035 Dist. restrs. and SS energy: 14.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1914.602715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.602715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.619379 (E_RNA) where: Base-Base interactions energy: -1353.204 where: short stacking energy: -550.982 Base-Backbone interact. energy: -1.106 local terms energy: -575.309665 where: bonds (distance) C4'-P energy: -90.528 bonds (distance) P-C4' energy: -117.511 flat angles C4'-P-C4' energy: -125.519 flat angles P-C4'-P energy: -79.077 tors. eta vs tors. theta energy: -162.675 Dist. restrs. and SS energy: 15.017 (S_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: 381 Temperature: 1.200000 Total energy: -1733.009689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.009689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.691012 (E_RNA) where: Base-Base interactions energy: -1205.012 where: short stacking energy: -483.712 Base-Backbone interact. energy: 3.740 local terms energy: -553.418483 where: bonds (distance) C4'-P energy: -120.171 bonds (distance) P-C4' energy: -108.614 flat angles C4'-P-C4' energy: -106.608 flat angles P-C4'-P energy: -85.981 tors. eta vs tors. theta energy: -132.045 Dist. restrs. and SS energy: 21.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1775.837814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.837814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.221843 (E_RNA) where: Base-Base interactions energy: -1250.448 where: short stacking energy: -541.224 Base-Backbone interact. energy: 1.456 local terms energy: -542.229463 where: bonds (distance) C4'-P energy: -78.992 bonds (distance) P-C4' energy: -116.252 flat angles C4'-P-C4' energy: -135.971 flat angles P-C4'-P energy: -60.136 tors. eta vs tors. theta energy: -150.878 Dist. restrs. and SS energy: 15.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1511.637031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.637031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.245654 (E_RNA) where: Base-Base interactions energy: -1031.690 where: short stacking energy: -420.014 Base-Backbone interact. energy: -1.521 local terms energy: -510.033939 where: bonds (distance) C4'-P energy: -97.447 bonds (distance) P-C4' energy: -111.139 flat angles C4'-P-C4' energy: -124.949 flat angles P-C4'-P energy: -65.344 tors. eta vs tors. theta energy: -111.155 Dist. restrs. and SS energy: 31.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1304.706033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.706033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.124765 (E_RNA) where: Base-Base interactions energy: -929.014 where: short stacking energy: -349.289 Base-Backbone interact. energy: 0.101 local terms energy: -403.211317 where: bonds (distance) C4'-P energy: -87.781 bonds (distance) P-C4' energy: -77.411 flat angles C4'-P-C4' energy: -101.040 flat angles P-C4'-P energy: -72.045 tors. eta vs tors. theta energy: -64.934 Dist. restrs. and SS energy: 27.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -2260.426323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.426323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.939927 (E_RNA) where: Base-Base interactions energy: -1606.276 where: short stacking energy: -639.303 Base-Backbone interact. energy: 5.498 local terms energy: -669.161557 where: bonds (distance) C4'-P energy: -133.549 bonds (distance) P-C4' energy: -120.381 flat angles C4'-P-C4' energy: -132.045 flat angles P-C4'-P energy: -100.706 tors. eta vs tors. theta energy: -182.480 Dist. restrs. and SS energy: 9.514 (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: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -2183.967617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.967617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.405089 (E_RNA) where: Base-Base interactions energy: -1521.599 where: short stacking energy: -640.499 Base-Backbone interact. energy: -1.890 local terms energy: -672.916631 where: bonds (distance) C4'-P energy: -122.880 bonds (distance) P-C4' energy: -121.486 flat angles C4'-P-C4' energy: -150.143 flat angles P-C4'-P energy: -99.423 tors. eta vs tors. theta energy: -178.984 Dist. restrs. and SS energy: 12.437 (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: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -2124.368710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.368710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.622187 (E_RNA) where: Base-Base interactions energy: -1520.603 where: short stacking energy: -599.856 Base-Backbone interact. energy: -1.499 local terms energy: -626.520966 where: bonds (distance) C4'-P energy: -107.063 bonds (distance) P-C4' energy: -109.801 flat angles C4'-P-C4' energy: -138.929 flat angles P-C4'-P energy: -98.255 tors. eta vs tors. theta energy: -172.474 Dist. restrs. and SS energy: 24.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -2099.389011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.389011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.293858 (E_RNA) where: Base-Base interactions energy: -1484.437 where: short stacking energy: -615.191 Base-Backbone interact. energy: 0.167 local terms energy: -639.023664 where: bonds (distance) C4'-P energy: -102.518 bonds (distance) P-C4' energy: -119.504 flat angles C4'-P-C4' energy: -134.600 flat angles P-C4'-P energy: -93.882 tors. eta vs tors. theta energy: -188.520 Dist. restrs. and SS energy: 23.905 (S_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: 382 Temperature: 1.100000 Total energy: -1925.032909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.032909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.474225 (E_RNA) where: Base-Base interactions energy: -1365.456 where: short stacking energy: -519.542 Base-Backbone interact. energy: -1.349 local terms energy: -576.669399 where: bonds (distance) C4'-P energy: -104.622 bonds (distance) P-C4' energy: -114.943 flat angles C4'-P-C4' energy: -121.396 flat angles P-C4'-P energy: -83.429 tors. eta vs tors. theta energy: -152.280 Dist. restrs. and SS energy: 18.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1901.450345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.450345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.447299 (E_RNA) where: Base-Base interactions energy: -1329.868 where: short stacking energy: -528.891 Base-Backbone interact. energy: -2.387 local terms energy: -584.192141 where: bonds (distance) C4'-P energy: -103.662 bonds (distance) P-C4' energy: -113.765 flat angles C4'-P-C4' energy: -126.978 flat angles P-C4'-P energy: -74.657 tors. eta vs tors. theta energy: -165.130 Dist. restrs. and SS energy: 14.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1734.996567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.996567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.938991 (E_RNA) where: Base-Base interactions energy: -1205.315 where: short stacking energy: -495.729 Base-Backbone interact. energy: -1.982 local terms energy: -550.641937 where: bonds (distance) C4'-P energy: -106.636 bonds (distance) P-C4' energy: -103.842 flat angles C4'-P-C4' energy: -112.223 flat angles P-C4'-P energy: -75.627 tors. eta vs tors. theta energy: -152.314 Dist. restrs. and SS energy: 22.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1722.309628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.309628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.925237 (E_RNA) where: Base-Base interactions energy: -1194.745 where: short stacking energy: -490.405 Base-Backbone interact. energy: -0.649 local terms energy: -541.531338 where: bonds (distance) C4'-P energy: -109.240 bonds (distance) P-C4' energy: -105.914 flat angles C4'-P-C4' energy: -111.790 flat angles P-C4'-P energy: -64.041 tors. eta vs tors. theta energy: -150.546 Dist. restrs. and SS energy: 14.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1517.596961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.596961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.126447 (E_RNA) where: Base-Base interactions energy: -1074.862 where: short stacking energy: -427.230 Base-Backbone interact. energy: -0.816 local terms energy: -463.448782 where: bonds (distance) C4'-P energy: -89.879 bonds (distance) P-C4' energy: -108.992 flat angles C4'-P-C4' energy: -96.959 flat angles P-C4'-P energy: -64.815 tors. eta vs tors. theta energy: -102.804 Dist. restrs. and SS energy: 21.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1382.312178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.312178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.084101 (E_RNA) where: Base-Base interactions energy: -974.051 where: short stacking energy: -381.643 Base-Backbone interact. energy: 0.855 local terms energy: -446.887970 where: bonds (distance) C4'-P energy: -99.977 bonds (distance) P-C4' energy: -95.102 flat angles C4'-P-C4' energy: -97.281 flat angles P-C4'-P energy: -54.765 tors. eta vs tors. theta energy: -99.762 Dist. restrs. and SS energy: 37.772 (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: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -2245.572106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.572106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.942435 (E_RNA) where: Base-Base interactions energy: -1583.085 where: short stacking energy: -643.853 Base-Backbone interact. energy: -2.343 local terms energy: -671.514525 where: bonds (distance) C4'-P energy: -118.302 bonds (distance) P-C4' energy: -131.949 flat angles C4'-P-C4' energy: -143.563 flat angles P-C4'-P energy: -99.764 tors. eta vs tors. theta energy: -177.936 Dist. restrs. and SS energy: 11.370 (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: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -2199.031570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.031570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.425731 (E_RNA) where: Base-Base interactions energy: -1550.940 where: short stacking energy: -655.336 Base-Backbone interact. energy: -2.546 local terms energy: -659.939690 where: bonds (distance) C4'-P energy: -124.066 bonds (distance) P-C4' energy: -120.282 flat angles C4'-P-C4' energy: -136.524 flat angles P-C4'-P energy: -95.209 tors. eta vs tors. theta energy: -183.858 Dist. restrs. and SS energy: 14.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -2099.722841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.722841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.563726 (E_RNA) where: Base-Base interactions energy: -1507.334 where: short stacking energy: -599.075 Base-Backbone interact. energy: -5.083 local terms energy: -608.146442 where: bonds (distance) C4'-P energy: -105.704 bonds (distance) P-C4' energy: -107.467 flat angles C4'-P-C4' energy: -138.853 flat angles P-C4'-P energy: -83.673 tors. eta vs tors. theta energy: -172.449 Dist. restrs. and SS energy: 20.841 (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: 383 Temperature: 1.050000 Total energy: -2021.935515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.935515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.671175 (E_RNA) where: Base-Base interactions energy: -1433.401 where: short stacking energy: -572.438 Base-Backbone interact. energy: -3.792 local terms energy: -609.478723 where: bonds (distance) C4'-P energy: -102.425 bonds (distance) P-C4' energy: -112.746 flat angles C4'-P-C4' energy: -136.867 flat angles P-C4'-P energy: -84.890 tors. eta vs tors. theta energy: -172.551 Dist. restrs. and SS energy: 24.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1913.589042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.589042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.686879 (E_RNA) where: Base-Base interactions energy: -1336.739 where: short stacking energy: -547.766 Base-Backbone interact. energy: -3.370 local terms energy: -588.578161 where: bonds (distance) C4'-P energy: -124.773 bonds (distance) P-C4' energy: -105.799 flat angles C4'-P-C4' energy: -138.632 flat angles P-C4'-P energy: -73.998 tors. eta vs tors. theta energy: -145.376 Dist. restrs. and SS energy: 15.098 (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: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1908.950969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.950969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.183439 (E_RNA) where: Base-Base interactions energy: -1331.404 where: short stacking energy: -528.980 Base-Backbone interact. energy: 4.543 local terms energy: -604.322518 where: bonds (distance) C4'-P energy: -123.008 bonds (distance) P-C4' energy: -118.228 flat angles C4'-P-C4' energy: -133.701 flat angles P-C4'-P energy: -71.249 tors. eta vs tors. theta energy: -158.137 Dist. restrs. and SS energy: 22.232 (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: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1783.241028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.241028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.440320 (E_RNA) where: Base-Base interactions energy: -1222.286 where: short stacking energy: -506.619 Base-Backbone interact. energy: -0.838 local terms energy: -586.315964 where: bonds (distance) C4'-P energy: -108.142 bonds (distance) P-C4' energy: -111.106 flat angles C4'-P-C4' energy: -115.089 flat angles P-C4'-P energy: -85.426 tors. eta vs tors. theta energy: -166.553 Dist. restrs. and SS energy: 26.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1714.592727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.592727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.256143 (E_RNA) where: Base-Base interactions energy: -1198.500 where: short stacking energy: -485.216 Base-Backbone interact. energy: -3.464 local terms energy: -524.292985 where: bonds (distance) C4'-P energy: -82.896 bonds (distance) P-C4' energy: -99.849 flat angles C4'-P-C4' energy: -128.222 flat angles P-C4'-P energy: -69.189 tors. eta vs tors. theta energy: -144.137 Dist. restrs. and SS energy: 11.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1551.807332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.807332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.189601 (E_RNA) where: Base-Base interactions energy: -1075.071 where: short stacking energy: -443.368 Base-Backbone interact. energy: 1.202 local terms energy: -501.319989 where: bonds (distance) C4'-P energy: -103.150 bonds (distance) P-C4' energy: -89.603 flat angles C4'-P-C4' energy: -121.888 flat angles P-C4'-P energy: -66.332 tors. eta vs tors. theta energy: -120.348 Dist. restrs. and SS energy: 23.382 (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: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1390.758322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.758322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.833496 (E_RNA) where: Base-Base interactions energy: -958.014 where: short stacking energy: -373.231 Base-Backbone interact. energy: -0.479 local terms energy: -467.340423 where: bonds (distance) C4'-P energy: -112.728 bonds (distance) P-C4' energy: -100.991 flat angles C4'-P-C4' energy: -90.183 flat angles P-C4'-P energy: -74.305 tors. eta vs tors. theta energy: -89.133 Dist. restrs. and SS energy: 35.075 (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: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -2242.462176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.462176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.618898 (E_RNA) where: Base-Base interactions energy: -1574.338 where: short stacking energy: -645.872 Base-Backbone interact. energy: -1.111 local terms energy: -678.169789 where: bonds (distance) C4'-P energy: -119.473 bonds (distance) P-C4' energy: -117.500 flat angles C4'-P-C4' energy: -141.900 flat angles P-C4'-P energy: -113.787 tors. eta vs tors. theta energy: -185.509 Dist. restrs. and SS energy: 11.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -2163.013698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.013698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.099465 (E_RNA) where: Base-Base interactions energy: -1510.213 where: short stacking energy: -610.380 Base-Backbone interact. energy: -6.812 local terms energy: -659.075115 where: bonds (distance) C4'-P energy: -119.087 bonds (distance) P-C4' energy: -131.930 flat angles C4'-P-C4' energy: -132.343 flat angles P-C4'-P energy: -96.522 tors. eta vs tors. theta energy: -179.192 Dist. restrs. and SS energy: 13.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -2126.116959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.116959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.198939 (E_RNA) where: Base-Base interactions energy: -1499.304 where: short stacking energy: -610.355 Base-Backbone interact. energy: -1.976 local terms energy: -648.918506 where: bonds (distance) C4'-P energy: -112.885 bonds (distance) P-C4' energy: -106.313 flat angles C4'-P-C4' energy: -147.703 flat angles P-C4'-P energy: -95.988 tors. eta vs tors. theta energy: -186.028 Dist. restrs. and SS energy: 24.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -2059.914244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.914244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.309450 (E_RNA) where: Base-Base interactions energy: -1474.225 where: short stacking energy: -563.179 Base-Backbone interact. energy: -4.906 local terms energy: -604.179361 where: bonds (distance) C4'-P energy: -111.275 bonds (distance) P-C4' energy: -110.011 flat angles C4'-P-C4' energy: -136.858 flat angles P-C4'-P energy: -74.355 tors. eta vs tors. theta energy: -171.680 Dist. restrs. and SS energy: 23.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1945.860318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.860318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.378809 (E_RNA) where: Base-Base interactions energy: -1379.330 where: short stacking energy: -551.811 Base-Backbone interact. energy: 8.091 local terms energy: -590.139971 where: bonds (distance) C4'-P energy: -112.985 bonds (distance) P-C4' energy: -111.580 flat angles C4'-P-C4' energy: -121.738 flat angles P-C4'-P energy: -93.403 tors. eta vs tors. theta energy: -150.434 Dist. restrs. and SS energy: 15.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1909.067403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.067403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.805105 (E_RNA) where: Base-Base interactions energy: -1348.544 where: short stacking energy: -557.762 Base-Backbone interact. energy: 7.702 local terms energy: -581.962823 where: bonds (distance) C4'-P energy: -110.575 bonds (distance) P-C4' energy: -107.974 flat angles C4'-P-C4' energy: -132.783 flat angles P-C4'-P energy: -78.096 tors. eta vs tors. theta energy: -152.536 Dist. restrs. and SS energy: 13.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1772.709249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.709249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.875051 (E_RNA) where: Base-Base interactions energy: -1244.643 where: short stacking energy: -477.843 Base-Backbone interact. energy: -0.762 local terms energy: -537.469321 where: bonds (distance) C4'-P energy: -101.984 bonds (distance) P-C4' energy: -103.294 flat angles C4'-P-C4' energy: -124.742 flat angles P-C4'-P energy: -72.674 tors. eta vs tors. theta energy: -134.776 Dist. restrs. and SS energy: 10.166 (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: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1753.240320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.240320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.731509 (E_RNA) where: Base-Base interactions energy: -1218.284 where: short stacking energy: -475.277 Base-Backbone interact. energy: -3.001 local terms energy: -550.446026 where: bonds (distance) C4'-P energy: -104.073 bonds (distance) P-C4' energy: -101.667 flat angles C4'-P-C4' energy: -132.957 flat angles P-C4'-P energy: -80.819 tors. eta vs tors. theta energy: -130.930 Dist. restrs. and SS energy: 18.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1554.871590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.871590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.548466 (E_RNA) where: Base-Base interactions energy: -1103.004 where: short stacking energy: -445.450 Base-Backbone interact. energy: 0.146 local terms energy: -475.690118 where: bonds (distance) C4'-P energy: -111.887 bonds (distance) P-C4' energy: -86.222 flat angles C4'-P-C4' energy: -103.464 flat angles P-C4'-P energy: -75.447 tors. eta vs tors. theta energy: -98.670 Dist. restrs. and SS energy: 23.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1384.365704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.365704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.511728 (E_RNA) where: Base-Base interactions energy: -962.177 where: short stacking energy: -394.738 Base-Backbone interact. energy: -1.703 local terms energy: -440.632331 where: bonds (distance) C4'-P energy: -86.237 bonds (distance) P-C4' energy: -114.231 flat angles C4'-P-C4' energy: -99.903 flat angles P-C4'-P energy: -55.613 tors. eta vs tors. theta energy: -84.648 Dist. restrs. and SS energy: 20.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -2272.077409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.077409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.423411 (E_RNA) where: Base-Base interactions energy: -1625.826 where: short stacking energy: -645.018 Base-Backbone interact. energy: 0.244 local terms energy: -660.840774 where: bonds (distance) C4'-P energy: -114.330 bonds (distance) P-C4' energy: -122.261 flat angles C4'-P-C4' energy: -143.709 flat angles P-C4'-P energy: -90.720 tors. eta vs tors. theta energy: -189.821 Dist. restrs. and SS energy: 14.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -2172.042078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.042078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.241615 (E_RNA) where: Base-Base interactions energy: -1535.298 where: short stacking energy: -637.604 Base-Backbone interact. energy: -4.727 local terms energy: -641.217403 where: bonds (distance) C4'-P energy: -122.059 bonds (distance) P-C4' energy: -116.274 flat angles C4'-P-C4' energy: -137.810 flat angles P-C4'-P energy: -87.921 tors. eta vs tors. theta energy: -177.153 Dist. restrs. and SS energy: 9.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -2164.622774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.622774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.271185 (E_RNA) where: Base-Base interactions energy: -1527.584 where: short stacking energy: -619.863 Base-Backbone interact. energy: -3.743 local terms energy: -655.944310 where: bonds (distance) C4'-P energy: -105.201 bonds (distance) P-C4' energy: -131.072 flat angles C4'-P-C4' energy: -141.024 flat angles P-C4'-P energy: -91.150 tors. eta vs tors. theta energy: -187.498 Dist. restrs. and SS energy: 22.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -2062.526987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.526987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.822373 (E_RNA) where: Base-Base interactions energy: -1463.787 where: short stacking energy: -580.077 Base-Backbone interact. energy: 0.789 local terms energy: -622.824354 where: bonds (distance) C4'-P energy: -129.125 bonds (distance) P-C4' energy: -117.090 flat angles C4'-P-C4' energy: -134.158 flat angles P-C4'-P energy: -68.358 tors. eta vs tors. theta energy: -174.093 Dist. restrs. and SS energy: 23.295 (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: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1965.556702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.556702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.431486 (E_RNA) where: Base-Base interactions energy: -1371.739 where: short stacking energy: -552.846 Base-Backbone interact. energy: -2.992 local terms energy: -609.700470 where: bonds (distance) C4'-P energy: -115.630 bonds (distance) P-C4' energy: -114.910 flat angles C4'-P-C4' energy: -134.075 flat angles P-C4'-P energy: -82.769 tors. eta vs tors. theta energy: -162.316 Dist. restrs. and SS energy: 18.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1906.622231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.622231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.776706 (E_RNA) where: Base-Base interactions energy: -1339.373 where: short stacking energy: -519.576 Base-Backbone interact. energy: -2.478 local terms energy: -582.924985 where: bonds (distance) C4'-P energy: -113.826 bonds (distance) P-C4' energy: -109.011 flat angles C4'-P-C4' energy: -130.881 flat angles P-C4'-P energy: -75.265 tors. eta vs tors. theta energy: -153.942 Dist. restrs. and SS energy: 18.154 (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: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1764.321998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.321998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.568781 (E_RNA) where: Base-Base interactions energy: -1276.088 where: short stacking energy: -491.533 Base-Backbone interact. energy: -2.478 local terms energy: -497.003688 where: bonds (distance) C4'-P energy: -85.587 bonds (distance) P-C4' energy: -96.045 flat angles C4'-P-C4' energy: -119.702 flat angles P-C4'-P energy: -63.795 tors. eta vs tors. theta energy: -131.874 Dist. restrs. and SS energy: 11.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1683.273796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.273796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.449135 (E_RNA) where: Base-Base interactions energy: -1176.360 where: short stacking energy: -454.707 Base-Backbone interact. energy: -4.495 local terms energy: -519.594432 where: bonds (distance) C4'-P energy: -93.611 bonds (distance) P-C4' energy: -100.759 flat angles C4'-P-C4' energy: -115.769 flat angles P-C4'-P energy: -74.259 tors. eta vs tors. theta energy: -135.197 Dist. restrs. and SS energy: 17.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1498.078868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.078868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.856050 (E_RNA) where: Base-Base interactions energy: -1016.175 where: short stacking energy: -411.215 Base-Backbone interact. energy: -5.936 local terms energy: -497.744492 where: bonds (distance) C4'-P energy: -96.822 bonds (distance) P-C4' energy: -103.127 flat angles C4'-P-C4' energy: -103.166 flat angles P-C4'-P energy: -74.945 tors. eta vs tors. theta energy: -119.686 Dist. restrs. and SS energy: 21.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1392.500178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.500178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.946298 (E_RNA) where: Base-Base interactions energy: -989.766 where: short stacking energy: -374.282 Base-Backbone interact. energy: 2.376 local terms energy: -417.556348 where: bonds (distance) C4'-P energy: -78.902 bonds (distance) P-C4' energy: -93.732 flat angles C4'-P-C4' energy: -100.202 flat angles P-C4'-P energy: -52.906 tors. eta vs tors. theta energy: -91.815 Dist. restrs. and SS energy: 12.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -2259.916740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.916740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.718547 (E_RNA) where: Base-Base interactions energy: -1613.073 where: short stacking energy: -647.374 Base-Backbone interact. energy: 0.281 local terms energy: -659.927230 where: bonds (distance) C4'-P energy: -122.063 bonds (distance) P-C4' energy: -122.393 flat angles C4'-P-C4' energy: -138.389 flat angles P-C4'-P energy: -88.143 tors. eta vs tors. theta energy: -188.939 Dist. restrs. and SS energy: 12.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -2175.888284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.888284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.845023 (E_RNA) where: Base-Base interactions energy: -1507.792 where: short stacking energy: -591.471 Base-Backbone interact. energy: -1.312 local terms energy: -677.741136 where: bonds (distance) C4'-P energy: -119.093 bonds (distance) P-C4' energy: -129.688 flat angles C4'-P-C4' energy: -143.819 flat angles P-C4'-P energy: -104.280 tors. eta vs tors. theta energy: -180.861 Dist. restrs. and SS energy: 10.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -2147.482003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.482003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.329269 (E_RNA) where: Base-Base interactions energy: -1509.014 where: short stacking energy: -618.409 Base-Backbone interact. energy: -1.021 local terms energy: -659.294716 where: bonds (distance) C4'-P energy: -108.707 bonds (distance) P-C4' energy: -134.770 flat angles C4'-P-C4' energy: -134.917 flat angles P-C4'-P energy: -99.883 tors. eta vs tors. theta energy: -181.019 Dist. restrs. and SS energy: 21.847 (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: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -2067.908285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.908285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.149498 (E_RNA) where: Base-Base interactions energy: -1461.021 where: short stacking energy: -590.124 Base-Backbone interact. energy: -2.563 local terms energy: -626.565182 where: bonds (distance) C4'-P energy: -96.286 bonds (distance) P-C4' energy: -119.481 flat angles C4'-P-C4' energy: -145.552 flat angles P-C4'-P energy: -91.115 tors. eta vs tors. theta energy: -174.131 Dist. restrs. and SS energy: 22.241 (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: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1951.339831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.339831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.053027 (E_RNA) where: Base-Base interactions energy: -1361.573 where: short stacking energy: -570.497 Base-Backbone interact. energy: -3.663 local terms energy: -608.816593 where: bonds (distance) C4'-P energy: -120.426 bonds (distance) P-C4' energy: -126.305 flat angles C4'-P-C4' energy: -131.916 flat angles P-C4'-P energy: -79.567 tors. eta vs tors. theta energy: -150.603 Dist. restrs. and SS energy: 22.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1828.294271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.294271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.304555 (E_RNA) where: Base-Base interactions energy: -1295.520 where: short stacking energy: -513.373 Base-Backbone interact. energy: 2.376 local terms energy: -551.160606 where: bonds (distance) C4'-P energy: -109.946 bonds (distance) P-C4' energy: -110.762 flat angles C4'-P-C4' energy: -131.999 flat angles P-C4'-P energy: -60.984 tors. eta vs tors. theta energy: -137.470 Dist. restrs. and SS energy: 16.010 (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: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1805.368031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.368031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.349097 (E_RNA) where: Base-Base interactions energy: -1248.557 where: short stacking energy: -506.702 Base-Backbone interact. energy: -0.911 local terms energy: -568.881070 where: bonds (distance) C4'-P energy: -91.309 bonds (distance) P-C4' energy: -114.378 flat angles C4'-P-C4' energy: -127.313 flat angles P-C4'-P energy: -90.316 tors. eta vs tors. theta energy: -145.565 Dist. restrs. and SS energy: 12.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1653.678148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.678148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.641047 (E_RNA) where: Base-Base interactions energy: -1176.800 where: short stacking energy: -478.975 Base-Backbone interact. energy: 1.891 local terms energy: -499.731697 where: bonds (distance) C4'-P energy: -107.761 bonds (distance) P-C4' energy: -92.704 flat angles C4'-P-C4' energy: -115.479 flat angles P-C4'-P energy: -58.207 tors. eta vs tors. theta energy: -125.581 Dist. restrs. and SS energy: 20.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1440.484978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.484978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.436566 (E_RNA) where: Base-Base interactions energy: -1016.412 where: short stacking energy: -395.380 Base-Backbone interact. energy: -1.578 local terms energy: -455.446329 where: bonds (distance) C4'-P energy: -72.473 bonds (distance) P-C4' energy: -107.955 flat angles C4'-P-C4' energy: -93.077 flat angles P-C4'-P energy: -66.926 tors. eta vs tors. theta energy: -115.016 Dist. restrs. and SS energy: 32.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1386.622265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.622265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.989175 (E_RNA) where: Base-Base interactions energy: -984.590 where: short stacking energy: -380.548 Base-Backbone interact. energy: 0.807 local terms energy: -422.206642 where: bonds (distance) C4'-P energy: -91.425 bonds (distance) P-C4' energy: -94.941 flat angles C4'-P-C4' energy: -86.468 flat angles P-C4'-P energy: -47.263 tors. eta vs tors. theta energy: -102.110 Dist. restrs. and SS energy: 19.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -2258.570633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.570633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.120256 (E_RNA) where: Base-Base interactions energy: -1608.700 where: short stacking energy: -644.650 Base-Backbone interact. energy: -4.387 local terms energy: -658.032926 where: bonds (distance) C4'-P energy: -128.999 bonds (distance) P-C4' energy: -122.744 flat angles C4'-P-C4' energy: -147.333 flat angles P-C4'-P energy: -84.095 tors. eta vs tors. theta energy: -174.863 Dist. restrs. and SS energy: 12.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -2159.855354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.855354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.082149 (E_RNA) where: Base-Base interactions energy: -1516.657 where: short stacking energy: -603.141 Base-Backbone interact. energy: -6.221 local terms energy: -646.203316 where: bonds (distance) C4'-P energy: -129.334 bonds (distance) P-C4' energy: -117.908 flat angles C4'-P-C4' energy: -144.512 flat angles P-C4'-P energy: -87.018 tors. eta vs tors. theta energy: -167.431 Dist. restrs. and SS energy: 9.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -2155.677406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.677406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.641667 (E_RNA) where: Base-Base interactions energy: -1538.887 where: short stacking energy: -592.684 Base-Backbone interact. energy: -3.452 local terms energy: -637.303193 where: bonds (distance) C4'-P energy: -109.657 bonds (distance) P-C4' energy: -116.452 flat angles C4'-P-C4' energy: -142.034 flat angles P-C4'-P energy: -90.088 tors. eta vs tors. theta energy: -179.072 Dist. restrs. and SS energy: 23.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -2026.101175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.101175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.107605 (E_RNA) where: Base-Base interactions energy: -1442.237 where: short stacking energy: -559.666 Base-Backbone interact. energy: -3.313 local terms energy: -604.558138 where: bonds (distance) C4'-P energy: -112.963 bonds (distance) P-C4' energy: -120.911 flat angles C4'-P-C4' energy: -122.917 flat angles P-C4'-P energy: -94.362 tors. eta vs tors. theta energy: -153.406 Dist. restrs. and SS energy: 24.006 (S_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: 387 Temperature: 1.100000 Total energy: -1948.628413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.628413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.746329 (E_RNA) where: Base-Base interactions energy: -1375.015 where: short stacking energy: -539.028 Base-Backbone interact. energy: -3.809 local terms energy: -585.922250 where: bonds (distance) C4'-P energy: -120.687 bonds (distance) P-C4' energy: -102.058 flat angles C4'-P-C4' energy: -128.711 flat angles P-C4'-P energy: -86.313 tors. eta vs tors. theta energy: -148.153 Dist. restrs. and SS energy: 16.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1874.889434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.889434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.999188 (E_RNA) where: Base-Base interactions energy: -1307.550 where: short stacking energy: -542.029 Base-Backbone interact. energy: -0.642 local terms energy: -581.807102 where: bonds (distance) C4'-P energy: -108.055 bonds (distance) P-C4' energy: -111.287 flat angles C4'-P-C4' energy: -122.529 flat angles P-C4'-P energy: -79.819 tors. eta vs tors. theta energy: -160.118 Dist. restrs. and SS energy: 15.110 (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: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1849.400402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.400402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.986698 (E_RNA) where: Base-Base interactions energy: -1313.075 where: short stacking energy: -521.762 Base-Backbone interact. energy: -2.651 local terms energy: -549.260395 where: bonds (distance) C4'-P energy: -104.232 bonds (distance) P-C4' energy: -114.601 flat angles C4'-P-C4' energy: -133.420 flat angles P-C4'-P energy: -63.392 tors. eta vs tors. theta energy: -133.615 Dist. restrs. and SS energy: 15.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1656.800813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.800813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.699122 (E_RNA) where: Base-Base interactions energy: -1163.698 where: short stacking energy: -462.637 Base-Backbone interact. energy: -2.863 local terms energy: -507.138326 where: bonds (distance) C4'-P energy: -114.218 bonds (distance) P-C4' energy: -103.004 flat angles C4'-P-C4' energy: -99.948 flat angles P-C4'-P energy: -72.576 tors. eta vs tors. theta energy: -117.392 Dist. restrs. and SS energy: 16.898 (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: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1486.978129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.978129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.308049 (E_RNA) where: Base-Base interactions energy: -1027.613 where: short stacking energy: -423.150 Base-Backbone interact. energy: 0.478 local terms energy: -482.173427 where: bonds (distance) C4'-P energy: -104.757 bonds (distance) P-C4' energy: -76.122 flat angles C4'-P-C4' energy: -118.517 flat angles P-C4'-P energy: -67.729 tors. eta vs tors. theta energy: -115.047 Dist. restrs. and SS energy: 22.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1421.044614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.044614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.931711 (E_RNA) where: Base-Base interactions energy: -976.091 where: short stacking energy: -399.533 Base-Backbone interact. energy: -4.355 local terms energy: -464.486369 where: bonds (distance) C4'-P energy: -103.321 bonds (distance) P-C4' energy: -102.287 flat angles C4'-P-C4' energy: -111.571 flat angles P-C4'-P energy: -54.532 tors. eta vs tors. theta energy: -92.776 Dist. restrs. and SS energy: 23.887 (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: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -2250.846826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.846826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.336759 (E_RNA) where: Base-Base interactions energy: -1608.764 where: short stacking energy: -641.326 Base-Backbone interact. energy: -6.468 local terms energy: -647.104648 where: bonds (distance) C4'-P energy: -127.035 bonds (distance) P-C4' energy: -113.507 flat angles C4'-P-C4' energy: -142.176 flat angles P-C4'-P energy: -92.825 tors. eta vs tors. theta energy: -171.563 Dist. restrs. and SS energy: 11.490 (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: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -2173.863390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.863390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.954838 (E_RNA) where: Base-Base interactions energy: -1543.972 where: short stacking energy: -615.693 Base-Backbone interact. energy: -4.280 local terms energy: -637.703202 where: bonds (distance) C4'-P energy: -125.585 bonds (distance) P-C4' energy: -112.830 flat angles C4'-P-C4' energy: -137.522 flat angles P-C4'-P energy: -84.279 tors. eta vs tors. theta energy: -177.488 Dist. restrs. and SS energy: 12.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -2184.557671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.557671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.141399 (E_RNA) where: Base-Base interactions energy: -1573.853 where: short stacking energy: -636.676 Base-Backbone interact. energy: -3.866 local terms energy: -633.422263 where: bonds (distance) C4'-P energy: -114.148 bonds (distance) P-C4' energy: -112.466 flat angles C4'-P-C4' energy: -138.287 flat angles P-C4'-P energy: -83.812 tors. eta vs tors. theta energy: -184.709 Dist. restrs. and SS energy: 26.584 (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: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -2037.667191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.667191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.216787 (E_RNA) where: Base-Base interactions energy: -1449.112 where: short stacking energy: -568.203 Base-Backbone interact. energy: -3.949 local terms energy: -607.155091 where: bonds (distance) C4'-P energy: -110.349 bonds (distance) P-C4' energy: -116.137 flat angles C4'-P-C4' energy: -137.152 flat angles P-C4'-P energy: -88.600 tors. eta vs tors. theta energy: -154.917 Dist. restrs. and SS energy: 22.550 (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: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1946.434479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.434479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.316428 (E_RNA) where: Base-Base interactions energy: -1360.055 where: short stacking energy: -541.297 Base-Backbone interact. energy: -1.218 local terms energy: -603.044068 where: bonds (distance) C4'-P energy: -111.706 bonds (distance) P-C4' energy: -127.138 flat angles C4'-P-C4' energy: -137.869 flat angles P-C4'-P energy: -79.725 tors. eta vs tors. theta energy: -146.606 Dist. restrs. and SS energy: 17.882 (S_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: 388 Temperature: 1.150000 Total energy: -1865.819214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.819214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.525695 (E_RNA) where: Base-Base interactions energy: -1291.897 where: short stacking energy: -520.704 Base-Backbone interact. energy: 2.414 local terms energy: -589.042515 where: bonds (distance) C4'-P energy: -113.846 bonds (distance) P-C4' energy: -111.491 flat angles C4'-P-C4' energy: -122.202 flat angles P-C4'-P energy: -81.653 tors. eta vs tors. theta energy: -159.850 Dist. restrs. and SS energy: 12.706 (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: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1660.316850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.316850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.602687 (E_RNA) where: Base-Base interactions energy: -1161.007 where: short stacking energy: -471.355 Base-Backbone interact. energy: -2.765 local terms energy: -514.830498 where: bonds (distance) C4'-P energy: -83.511 bonds (distance) P-C4' energy: -105.596 flat angles C4'-P-C4' energy: -121.666 flat angles P-C4'-P energy: -85.073 tors. eta vs tors. theta energy: -118.985 Dist. restrs. and SS energy: 18.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1753.194084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.194084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.052462 (E_RNA) where: Base-Base interactions energy: -1240.436 where: short stacking energy: -495.844 Base-Backbone interact. energy: -1.542 local terms energy: -530.074510 where: bonds (distance) C4'-P energy: -101.214 bonds (distance) P-C4' energy: -115.535 flat angles C4'-P-C4' energy: -107.561 flat angles P-C4'-P energy: -67.291 tors. eta vs tors. theta energy: -138.473 Dist. restrs. and SS energy: 18.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1480.290571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.290571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.051199 (E_RNA) where: Base-Base interactions energy: -1045.084 where: short stacking energy: -421.463 Base-Backbone interact. energy: -3.204 local terms energy: -466.762990 where: bonds (distance) C4'-P energy: -98.319 bonds (distance) P-C4' energy: -92.373 flat angles C4'-P-C4' energy: -110.138 flat angles P-C4'-P energy: -68.844 tors. eta vs tors. theta energy: -97.088 Dist. restrs. and SS energy: 34.761 (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: 388 Temperature: 1.350000 Total energy: -1359.269604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.269604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.655941 (E_RNA) where: Base-Base interactions energy: -957.511 where: short stacking energy: -402.253 Base-Backbone interact. energy: 1.551 local terms energy: -445.695846 where: bonds (distance) C4'-P energy: -103.662 bonds (distance) P-C4' energy: -91.744 flat angles C4'-P-C4' energy: -104.705 flat angles P-C4'-P energy: -55.275 tors. eta vs tors. theta energy: -90.310 Dist. restrs. and SS energy: 42.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -2245.810656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.810656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.229521 (E_RNA) where: Base-Base interactions energy: -1580.693 where: short stacking energy: -645.125 Base-Backbone interact. energy: -3.832 local terms energy: -671.704968 where: bonds (distance) C4'-P energy: -126.901 bonds (distance) P-C4' energy: -123.245 flat angles C4'-P-C4' energy: -142.542 flat angles P-C4'-P energy: -106.068 tors. eta vs tors. theta energy: -172.949 Dist. restrs. and SS energy: 10.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -2165.238645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.238645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.195442 (E_RNA) where: Base-Base interactions energy: -1526.029 where: short stacking energy: -606.367 Base-Backbone interact. energy: -4.899 local terms energy: -645.267847 where: bonds (distance) C4'-P energy: -129.556 bonds (distance) P-C4' energy: -126.893 flat angles C4'-P-C4' energy: -127.644 flat angles P-C4'-P energy: -89.980 tors. eta vs tors. theta energy: -171.196 Dist. restrs. and SS energy: 10.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -2142.532455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.532455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.774263 (E_RNA) where: Base-Base interactions energy: -1510.321 where: short stacking energy: -600.301 Base-Backbone interact. energy: -3.317 local terms energy: -656.135905 where: bonds (distance) C4'-P energy: -112.959 bonds (distance) P-C4' energy: -129.558 flat angles C4'-P-C4' energy: -144.066 flat angles P-C4'-P energy: -85.911 tors. eta vs tors. theta energy: -183.643 Dist. restrs. and SS energy: 27.242 (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: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -2063.988453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.988453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.795895 (E_RNA) where: Base-Base interactions energy: -1462.159 where: short stacking energy: -571.638 Base-Backbone interact. energy: 3.745 local terms energy: -628.381809 where: bonds (distance) C4'-P energy: -106.988 bonds (distance) P-C4' energy: -117.037 flat angles C4'-P-C4' energy: -144.408 flat angles P-C4'-P energy: -89.111 tors. eta vs tors. theta energy: -170.839 Dist. restrs. and SS energy: 22.807 (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: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1960.950030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.950030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.551822 (E_RNA) where: Base-Base interactions energy: -1383.461 where: short stacking energy: -565.111 Base-Backbone interact. energy: -2.362 local terms energy: -588.728652 where: bonds (distance) C4'-P energy: -117.394 bonds (distance) P-C4' energy: -110.151 flat angles C4'-P-C4' energy: -124.268 flat angles P-C4'-P energy: -76.523 tors. eta vs tors. theta energy: -160.393 Dist. restrs. and SS energy: 13.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1889.961513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.961513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.076368 (E_RNA) where: Base-Base interactions energy: -1339.796 where: short stacking energy: -525.311 Base-Backbone interact. energy: 4.645 local terms energy: -562.926127 where: bonds (distance) C4'-P energy: -117.875 bonds (distance) P-C4' energy: -102.752 flat angles C4'-P-C4' energy: -117.268 flat angles P-C4'-P energy: -74.317 tors. eta vs tors. theta energy: -150.714 Dist. restrs. and SS energy: 8.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1708.272754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.272754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.777469 (E_RNA) where: Base-Base interactions energy: -1214.963 where: short stacking energy: -488.674 Base-Backbone interact. energy: -3.370 local terms energy: -507.444260 where: bonds (distance) C4'-P energy: -93.185 bonds (distance) P-C4' energy: -116.043 flat angles C4'-P-C4' energy: -123.683 flat angles P-C4'-P energy: -56.067 tors. eta vs tors. theta energy: -118.467 Dist. restrs. and SS energy: 17.505 (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: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1715.433928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.433928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.101322 (E_RNA) where: Base-Base interactions energy: -1184.571 where: short stacking energy: -469.032 Base-Backbone interact. energy: 5.587 local terms energy: -549.116861 where: bonds (distance) C4'-P energy: -91.748 bonds (distance) P-C4' energy: -117.399 flat angles C4'-P-C4' energy: -116.068 flat angles P-C4'-P energy: -87.921 tors. eta vs tors. theta energy: -135.981 Dist. restrs. and SS energy: 12.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1508.117317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.117317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.500987 (E_RNA) where: Base-Base interactions energy: -1066.489 where: short stacking energy: -403.720 Base-Backbone interact. energy: -0.956 local terms energy: -475.055972 where: bonds (distance) C4'-P energy: -89.114 bonds (distance) P-C4' energy: -104.286 flat angles C4'-P-C4' energy: -116.037 flat angles P-C4'-P energy: -66.126 tors. eta vs tors. theta energy: -99.493 Dist. restrs. and SS energy: 34.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1372.388680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.388680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.750150 (E_RNA) where: Base-Base interactions energy: -957.243 where: short stacking energy: -396.268 Base-Backbone interact. energy: 2.158 local terms energy: -446.664546 where: bonds (distance) C4'-P energy: -93.982 bonds (distance) P-C4' energy: -115.936 flat angles C4'-P-C4' energy: -88.263 flat angles P-C4'-P energy: -47.058 tors. eta vs tors. theta energy: -101.426 Dist. restrs. and SS energy: 29.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -2243.439241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.439241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.443691 (E_RNA) where: Base-Base interactions energy: -1589.349 where: short stacking energy: -641.515 Base-Backbone interact. energy: 3.152 local terms energy: -669.246742 where: bonds (distance) C4'-P energy: -116.485 bonds (distance) P-C4' energy: -127.013 flat angles C4'-P-C4' energy: -147.869 flat angles P-C4'-P energy: -93.757 tors. eta vs tors. theta energy: -184.124 Dist. restrs. and SS energy: 12.004 (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: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -2171.325135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.325135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.078313 (E_RNA) where: Base-Base interactions energy: -1560.249 where: short stacking energy: -608.228 Base-Backbone interact. energy: 2.312 local terms energy: -626.140874 where: bonds (distance) C4'-P energy: -112.241 bonds (distance) P-C4' energy: -111.804 flat angles C4'-P-C4' energy: -147.374 flat angles P-C4'-P energy: -81.872 tors. eta vs tors. theta energy: -172.850 Dist. restrs. and SS energy: 12.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -2157.236693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.236693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.752312 (E_RNA) where: Base-Base interactions energy: -1530.506 where: short stacking energy: -608.462 Base-Backbone interact. energy: -1.485 local terms energy: -649.760995 where: bonds (distance) C4'-P energy: -119.902 bonds (distance) P-C4' energy: -125.403 flat angles C4'-P-C4' energy: -134.777 flat angles P-C4'-P energy: -87.061 tors. eta vs tors. theta energy: -182.618 Dist. restrs. and SS energy: 24.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -2019.249710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.249710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.529067 (E_RNA) where: Base-Base interactions energy: -1435.681 where: short stacking energy: -565.024 Base-Backbone interact. energy: -1.941 local terms energy: -598.906972 where: bonds (distance) C4'-P energy: -97.810 bonds (distance) P-C4' energy: -119.237 flat angles C4'-P-C4' energy: -131.158 flat angles P-C4'-P energy: -86.688 tors. eta vs tors. theta energy: -164.014 Dist. restrs. and SS energy: 17.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1954.646199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.646199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.925516 (E_RNA) where: Base-Base interactions energy: -1390.661 where: short stacking energy: -554.837 Base-Backbone interact. energy: 0.797 local terms energy: -572.061484 where: bonds (distance) C4'-P energy: -84.916 bonds (distance) P-C4' energy: -117.711 flat angles C4'-P-C4' energy: -138.296 flat angles P-C4'-P energy: -80.511 tors. eta vs tors. theta energy: -150.628 Dist. restrs. and SS energy: 7.279 (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: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1864.566324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.566324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.707282 (E_RNA) where: Base-Base interactions energy: -1310.911 where: short stacking energy: -515.521 Base-Backbone interact. energy: -0.316 local terms energy: -563.480266 where: bonds (distance) C4'-P energy: -97.557 bonds (distance) P-C4' energy: -106.059 flat angles C4'-P-C4' energy: -128.068 flat angles P-C4'-P energy: -74.790 tors. eta vs tors. theta energy: -157.006 Dist. restrs. and SS energy: 10.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1696.583347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.583347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.076622 (E_RNA) where: Base-Base interactions energy: -1201.826 where: short stacking energy: -478.900 Base-Backbone interact. energy: 0.703 local terms energy: -512.953591 where: bonds (distance) C4'-P energy: -99.584 bonds (distance) P-C4' energy: -95.329 flat angles C4'-P-C4' energy: -124.150 flat angles P-C4'-P energy: -77.302 tors. eta vs tors. theta energy: -116.589 Dist. restrs. and SS energy: 17.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1724.113799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.113799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.885543 (E_RNA) where: Base-Base interactions energy: -1230.588 where: short stacking energy: -474.487 Base-Backbone interact. energy: -0.450 local terms energy: -505.848298 where: bonds (distance) C4'-P energy: -97.912 bonds (distance) P-C4' energy: -91.843 flat angles C4'-P-C4' energy: -121.936 flat angles P-C4'-P energy: -81.298 tors. eta vs tors. theta energy: -112.860 Dist. restrs. and SS energy: 12.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1551.133982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.133982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.209880 (E_RNA) where: Base-Base interactions energy: -1077.217 where: short stacking energy: -439.404 Base-Backbone interact. energy: 3.096 local terms energy: -500.088819 where: bonds (distance) C4'-P energy: -97.392 bonds (distance) P-C4' energy: -118.135 flat angles C4'-P-C4' energy: -99.042 flat angles P-C4'-P energy: -70.625 tors. eta vs tors. theta energy: -114.896 Dist. restrs. and SS energy: 23.076 (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: 390 Temperature: 1.350000 Total energy: -1381.025376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.025376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.693864 (E_RNA) where: Base-Base interactions energy: -961.416 where: short stacking energy: -381.082 Base-Backbone interact. energy: -0.996 local terms energy: -441.281411 where: bonds (distance) C4'-P energy: -86.219 bonds (distance) P-C4' energy: -110.249 flat angles C4'-P-C4' energy: -104.586 flat angles P-C4'-P energy: -61.625 tors. eta vs tors. theta energy: -78.602 Dist. restrs. and SS energy: 22.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -2287.688079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.688079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.569535 (E_RNA) where: Base-Base interactions energy: -1597.430 where: short stacking energy: -663.868 Base-Backbone interact. energy: 2.345 local terms energy: -705.484557 where: bonds (distance) C4'-P energy: -129.126 bonds (distance) P-C4' energy: -137.457 flat angles C4'-P-C4' energy: -150.574 flat angles P-C4'-P energy: -101.607 tors. eta vs tors. theta energy: -186.720 Dist. restrs. and SS energy: 12.881 (S_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: 391 Temperature: 0.950000 Total energy: -2207.410043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.410043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.112892 (E_RNA) where: Base-Base interactions energy: -1558.795 where: short stacking energy: -637.526 Base-Backbone interact. energy: -2.479 local terms energy: -672.838694 where: bonds (distance) C4'-P energy: -128.861 bonds (distance) P-C4' energy: -114.747 flat angles C4'-P-C4' energy: -139.609 flat angles P-C4'-P energy: -103.538 tors. eta vs tors. theta energy: -186.084 Dist. restrs. and SS energy: 26.703 (S_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: 391 Temperature: 1.000000 Total energy: -2141.023876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.023876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.318782 (E_RNA) where: Base-Base interactions energy: -1513.799 where: short stacking energy: -608.565 Base-Backbone interact. energy: -0.883 local terms energy: -636.636869 where: bonds (distance) C4'-P energy: -113.091 bonds (distance) P-C4' energy: -123.975 flat angles C4'-P-C4' energy: -132.538 flat angles P-C4'-P energy: -93.195 tors. eta vs tors. theta energy: -173.838 Dist. restrs. and SS energy: 10.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1999.442648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.442648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.681714 (E_RNA) where: Base-Base interactions energy: -1427.890 where: short stacking energy: -555.753 Base-Backbone interact. energy: 1.582 local terms energy: -593.373068 where: bonds (distance) C4'-P energy: -110.829 bonds (distance) P-C4' energy: -110.355 flat angles C4'-P-C4' energy: -113.251 flat angles P-C4'-P energy: -92.483 tors. eta vs tors. theta energy: -166.455 Dist. restrs. and SS energy: 20.239 (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: 391 Temperature: 1.100000 Total energy: -1897.904863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.904863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.296537 (E_RNA) where: Base-Base interactions energy: -1345.235 where: short stacking energy: -539.428 Base-Backbone interact. energy: -3.356 local terms energy: -562.705581 where: bonds (distance) C4'-P energy: -98.526 bonds (distance) P-C4' energy: -103.997 flat angles C4'-P-C4' energy: -131.127 flat angles P-C4'-P energy: -80.780 tors. eta vs tors. theta energy: -148.275 Dist. restrs. and SS energy: 13.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1877.245766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.245766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.316463 (E_RNA) where: Base-Base interactions energy: -1315.945 where: short stacking energy: -534.538 Base-Backbone interact. energy: -1.411 local terms energy: -576.960410 where: bonds (distance) C4'-P energy: -96.170 bonds (distance) P-C4' energy: -111.534 flat angles C4'-P-C4' energy: -140.683 flat angles P-C4'-P energy: -62.087 tors. eta vs tors. theta energy: -166.487 Dist. restrs. and SS energy: 17.071 (S_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: 391 Temperature: 1.200000 Total energy: -1719.438588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.438588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.073342 (E_RNA) where: Base-Base interactions energy: -1195.210 where: short stacking energy: -490.502 Base-Backbone interact. energy: -2.830 local terms energy: -534.033188 where: bonds (distance) C4'-P energy: -92.454 bonds (distance) P-C4' energy: -106.869 flat angles C4'-P-C4' energy: -129.419 flat angles P-C4'-P energy: -79.212 tors. eta vs tors. theta energy: -126.079 Dist. restrs. and SS energy: 12.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1691.791840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.791840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.018291 (E_RNA) where: Base-Base interactions energy: -1199.717 where: short stacking energy: -461.400 Base-Backbone interact. energy: -0.920 local terms energy: -503.380394 where: bonds (distance) C4'-P energy: -108.765 bonds (distance) P-C4' energy: -108.651 flat angles C4'-P-C4' energy: -113.756 flat angles P-C4'-P energy: -61.347 tors. eta vs tors. theta energy: -110.861 Dist. restrs. and SS energy: 12.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1528.568378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.568378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.420397 (E_RNA) where: Base-Base interactions energy: -1095.212 where: short stacking energy: -424.746 Base-Backbone interact. energy: 3.507 local terms energy: -456.716101 where: bonds (distance) C4'-P energy: -83.213 bonds (distance) P-C4' energy: -99.742 flat angles C4'-P-C4' energy: -101.840 flat angles P-C4'-P energy: -58.726 tors. eta vs tors. theta energy: -113.194 Dist. restrs. and SS energy: 19.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1434.830807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.830807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.301402 (E_RNA) where: Base-Base interactions energy: -1032.982 where: short stacking energy: -411.333 Base-Backbone interact. energy: 2.237 local terms energy: -432.556225 where: bonds (distance) C4'-P energy: -95.679 bonds (distance) P-C4' energy: -91.940 flat angles C4'-P-C4' energy: -101.133 flat angles P-C4'-P energy: -43.750 tors. eta vs tors. theta energy: -100.054 Dist. restrs. and SS energy: 28.471 (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: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -2259.434311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.434311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.547538 (E_RNA) where: Base-Base interactions energy: -1602.838 where: short stacking energy: -645.968 Base-Backbone interact. energy: -3.197 local terms energy: -663.513038 where: bonds (distance) C4'-P energy: -133.886 bonds (distance) P-C4' energy: -112.068 flat angles C4'-P-C4' energy: -149.712 flat angles P-C4'-P energy: -88.245 tors. eta vs tors. theta energy: -179.602 Dist. restrs. and SS energy: 10.113 (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: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -2187.707992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.707992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.993900 (E_RNA) where: Base-Base interactions energy: -1546.742 where: short stacking energy: -628.019 Base-Backbone interact. energy: -2.361 local terms energy: -663.890592 where: bonds (distance) C4'-P energy: -127.975 bonds (distance) P-C4' energy: -121.631 flat angles C4'-P-C4' energy: -132.794 flat angles P-C4'-P energy: -88.665 tors. eta vs tors. theta energy: -192.827 Dist. restrs. and SS energy: 25.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -2132.328796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.328796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.717599 (E_RNA) where: Base-Base interactions energy: -1514.636 where: short stacking energy: -618.159 Base-Backbone interact. energy: -7.071 local terms energy: -622.011060 where: bonds (distance) C4'-P energy: -107.781 bonds (distance) P-C4' energy: -120.854 flat angles C4'-P-C4' energy: -134.659 flat angles P-C4'-P energy: -86.276 tors. eta vs tors. theta energy: -172.441 Dist. restrs. and SS energy: 11.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -2050.571788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.571788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.976430 (E_RNA) where: Base-Base interactions energy: -1460.602 where: short stacking energy: -572.454 Base-Backbone interact. energy: -1.265 local terms energy: -607.109092 where: bonds (distance) C4'-P energy: -110.907 bonds (distance) P-C4' energy: -115.800 flat angles C4'-P-C4' energy: -131.252 flat angles P-C4'-P energy: -89.290 tors. eta vs tors. theta energy: -159.860 Dist. restrs. and SS energy: 18.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1890.548120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.548120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.749508 (E_RNA) where: Base-Base interactions energy: -1324.707 where: short stacking energy: -536.072 Base-Backbone interact. energy: -2.539 local terms energy: -572.503146 where: bonds (distance) C4'-P energy: -117.403 bonds (distance) P-C4' energy: -106.699 flat angles C4'-P-C4' energy: -132.026 flat angles P-C4'-P energy: -71.455 tors. eta vs tors. theta energy: -144.920 Dist. restrs. and SS energy: 9.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1868.190247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.190247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.379127 (E_RNA) where: Base-Base interactions energy: -1302.231 where: short stacking energy: -537.468 Base-Backbone interact. energy: -3.095 local terms energy: -573.053029 where: bonds (distance) C4'-P energy: -115.889 bonds (distance) P-C4' energy: -92.328 flat angles C4'-P-C4' energy: -132.555 flat angles P-C4'-P energy: -71.380 tors. eta vs tors. theta energy: -160.901 Dist. restrs. and SS energy: 10.189 (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: 392 Temperature: 1.200000 Total energy: -1771.670963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.670963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.288941 (E_RNA) where: Base-Base interactions energy: -1224.915 where: short stacking energy: -467.168 Base-Backbone interact. energy: -1.052 local terms energy: -557.322283 where: bonds (distance) C4'-P energy: -96.973 bonds (distance) P-C4' energy: -126.687 flat angles C4'-P-C4' energy: -138.441 flat angles P-C4'-P energy: -75.171 tors. eta vs tors. theta energy: -120.051 Dist. restrs. and SS energy: 11.618 (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: 392 Temperature: 1.250000 Total energy: -1671.603070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.603070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.755108 (E_RNA) where: Base-Base interactions energy: -1197.217 where: short stacking energy: -498.077 Base-Backbone interact. energy: 2.351 local terms energy: -497.889875 where: bonds (distance) C4'-P energy: -83.427 bonds (distance) P-C4' energy: -88.140 flat angles C4'-P-C4' energy: -128.990 flat angles P-C4'-P energy: -57.630 tors. eta vs tors. theta energy: -139.703 Dist. restrs. and SS energy: 21.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1497.855412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.855412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.801805 (E_RNA) where: Base-Base interactions energy: -1050.539 where: short stacking energy: -427.109 Base-Backbone interact. energy: 1.550 local terms energy: -476.812703 where: bonds (distance) C4'-P energy: -103.189 bonds (distance) P-C4' energy: -98.595 flat angles C4'-P-C4' energy: -103.103 flat angles P-C4'-P energy: -70.728 tors. eta vs tors. theta energy: -101.198 Dist. restrs. and SS energy: 27.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1432.934551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.934551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.668261 (E_RNA) where: Base-Base interactions energy: -979.847 where: short stacking energy: -385.175 Base-Backbone interact. energy: -3.561 local terms energy: -487.260122 where: bonds (distance) C4'-P energy: -103.950 bonds (distance) P-C4' energy: -100.818 flat angles C4'-P-C4' energy: -95.471 flat angles P-C4'-P energy: -73.793 tors. eta vs tors. theta energy: -113.229 Dist. restrs. and SS energy: 37.734 (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: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -2287.536843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.536843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.314312 (E_RNA) where: Base-Base interactions energy: -1601.231 where: short stacking energy: -646.868 Base-Backbone interact. energy: -0.941 local terms energy: -696.142506 where: bonds (distance) C4'-P energy: -125.887 bonds (distance) P-C4' energy: -125.681 flat angles C4'-P-C4' energy: -155.985 flat angles P-C4'-P energy: -99.786 tors. eta vs tors. theta energy: -188.803 Dist. restrs. and SS energy: 10.777 (S_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: 393 Temperature: 0.950000 Total energy: -2185.950640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.950640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.175305 (E_RNA) where: Base-Base interactions energy: -1531.096 where: short stacking energy: -640.154 Base-Backbone interact. energy: -0.149 local terms energy: -666.930402 where: bonds (distance) C4'-P energy: -127.012 bonds (distance) P-C4' energy: -127.719 flat angles C4'-P-C4' energy: -147.584 flat angles P-C4'-P energy: -91.424 tors. eta vs tors. theta energy: -173.192 Dist. restrs. and SS energy: 12.225 (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: 393 Temperature: 1.000000 Total energy: -2172.547618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.547618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.935523 (E_RNA) where: Base-Base interactions energy: -1558.734 where: short stacking energy: -637.599 Base-Backbone interact. energy: 0.594 local terms energy: -640.795560 where: bonds (distance) C4'-P energy: -112.824 bonds (distance) P-C4' energy: -107.576 flat angles C4'-P-C4' energy: -145.413 flat angles P-C4'-P energy: -76.949 tors. eta vs tors. theta energy: -198.034 Dist. restrs. and SS energy: 26.388 (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: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1999.533674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.533674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.404119 (E_RNA) where: Base-Base interactions energy: -1396.397 where: short stacking energy: -558.153 Base-Backbone interact. energy: 0.673 local terms energy: -627.679682 where: bonds (distance) C4'-P energy: -121.256 bonds (distance) P-C4' energy: -121.574 flat angles C4'-P-C4' energy: -133.154 flat angles P-C4'-P energy: -90.775 tors. eta vs tors. theta energy: -160.921 Dist. restrs. and SS energy: 23.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1913.430755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.430755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.990377 (E_RNA) where: Base-Base interactions energy: -1350.112 where: short stacking energy: -525.710 Base-Backbone interact. energy: -0.588 local terms energy: -572.290485 where: bonds (distance) C4'-P energy: -127.655 bonds (distance) P-C4' energy: -108.989 flat angles C4'-P-C4' energy: -120.615 flat angles P-C4'-P energy: -73.217 tors. eta vs tors. theta energy: -141.814 Dist. restrs. and SS energy: 9.560 (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: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1893.790399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.790399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.438070 (E_RNA) where: Base-Base interactions energy: -1332.059 where: short stacking energy: -562.907 Base-Backbone interact. energy: -4.559 local terms energy: -568.820555 where: bonds (distance) C4'-P energy: -99.631 bonds (distance) P-C4' energy: -106.918 flat angles C4'-P-C4' energy: -122.255 flat angles P-C4'-P energy: -83.162 tors. eta vs tors. theta energy: -156.855 Dist. restrs. and SS energy: 11.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1791.259579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.259579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.833102 (E_RNA) where: Base-Base interactions energy: -1238.847 where: short stacking energy: -502.588 Base-Backbone interact. energy: 1.285 local terms energy: -574.271219 where: bonds (distance) C4'-P energy: -115.129 bonds (distance) P-C4' energy: -122.087 flat angles C4'-P-C4' energy: -130.688 flat angles P-C4'-P energy: -67.052 tors. eta vs tors. theta energy: -139.314 Dist. restrs. and SS energy: 20.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1657.902322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.902322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.163057 (E_RNA) where: Base-Base interactions energy: -1173.594 where: short stacking energy: -467.494 Base-Backbone interact. energy: -0.931 local terms energy: -497.638229 where: bonds (distance) C4'-P energy: -89.706 bonds (distance) P-C4' energy: -101.108 flat angles C4'-P-C4' energy: -107.468 flat angles P-C4'-P energy: -74.883 tors. eta vs tors. theta energy: -124.475 Dist. restrs. and SS energy: 14.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1529.414774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.414774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.714730 (E_RNA) where: Base-Base interactions energy: -1064.518 where: short stacking energy: -410.487 Base-Backbone interact. energy: -1.897 local terms energy: -494.299659 where: bonds (distance) C4'-P energy: -103.604 bonds (distance) P-C4' energy: -114.467 flat angles C4'-P-C4' energy: -112.877 flat angles P-C4'-P energy: -66.423 tors. eta vs tors. theta energy: -96.929 Dist. restrs. and SS energy: 31.300 (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: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1413.398096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.398096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.499278 (E_RNA) where: Base-Base interactions energy: -984.139 where: short stacking energy: -404.940 Base-Backbone interact. energy: -1.246 local terms energy: -462.114726 where: bonds (distance) C4'-P energy: -91.420 bonds (distance) P-C4' energy: -111.648 flat angles C4'-P-C4' energy: -94.788 flat angles P-C4'-P energy: -57.741 tors. eta vs tors. theta energy: -106.518 Dist. restrs. and SS energy: 34.101 (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: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -2226.805291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.805291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.527084 (E_RNA) where: Base-Base interactions energy: -1554.156 where: short stacking energy: -637.057 Base-Backbone interact. energy: -4.688 local terms energy: -678.683062 where: bonds (distance) C4'-P energy: -126.275 bonds (distance) P-C4' energy: -136.321 flat angles C4'-P-C4' energy: -136.634 flat angles P-C4'-P energy: -105.180 tors. eta vs tors. theta energy: -174.273 Dist. restrs. and SS energy: 10.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -2219.870047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.870047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.361249 (E_RNA) where: Base-Base interactions energy: -1574.689 where: short stacking energy: -651.987 Base-Backbone interact. energy: -0.493 local terms energy: -655.178764 where: bonds (distance) C4'-P energy: -116.100 bonds (distance) P-C4' energy: -125.885 flat angles C4'-P-C4' energy: -135.013 flat angles P-C4'-P energy: -98.440 tors. eta vs tors. theta energy: -179.740 Dist. restrs. and SS energy: 10.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -2162.361376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.361376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.080239 (E_RNA) where: Base-Base interactions energy: -1531.470 where: short stacking energy: -614.841 Base-Backbone interact. energy: -0.773 local terms energy: -652.837042 where: bonds (distance) C4'-P energy: -131.603 bonds (distance) P-C4' energy: -100.951 flat angles C4'-P-C4' energy: -148.639 flat angles P-C4'-P energy: -90.052 tors. eta vs tors. theta energy: -181.591 Dist. restrs. and SS energy: 22.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -2042.059662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.059662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.356893 (E_RNA) where: Base-Base interactions energy: -1448.021 where: short stacking energy: -575.717 Base-Backbone interact. energy: 0.346 local terms energy: -616.681893 where: bonds (distance) C4'-P energy: -110.794 bonds (distance) P-C4' energy: -114.117 flat angles C4'-P-C4' energy: -138.272 flat angles P-C4'-P energy: -85.634 tors. eta vs tors. theta energy: -167.865 Dist. restrs. and SS energy: 22.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1933.382292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.382292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.711788 (E_RNA) where: Base-Base interactions energy: -1355.114 where: short stacking energy: -562.297 Base-Backbone interact. energy: 3.625 local terms energy: -593.222212 where: bonds (distance) C4'-P energy: -114.387 bonds (distance) P-C4' energy: -105.458 flat angles C4'-P-C4' energy: -116.310 flat angles P-C4'-P energy: -80.637 tors. eta vs tors. theta energy: -176.431 Dist. restrs. and SS energy: 11.329 (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: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1842.605741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.605741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.217480 (E_RNA) where: Base-Base interactions energy: -1327.866 where: short stacking energy: -500.210 Base-Backbone interact. energy: -2.048 local terms energy: -529.303843 where: bonds (distance) C4'-P energy: -100.866 bonds (distance) P-C4' energy: -104.669 flat angles C4'-P-C4' energy: -120.832 flat angles P-C4'-P energy: -64.296 tors. eta vs tors. theta energy: -138.641 Dist. restrs. and SS energy: 16.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1704.378129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.378129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.696004 (E_RNA) where: Base-Base interactions energy: -1190.478 where: short stacking energy: -488.448 Base-Backbone interact. energy: -4.269 local terms energy: -531.948777 where: bonds (distance) C4'-P energy: -105.407 bonds (distance) P-C4' energy: -116.170 flat angles C4'-P-C4' energy: -105.944 flat angles P-C4'-P energy: -71.202 tors. eta vs tors. theta energy: -133.227 Dist. restrs. and SS energy: 22.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1730.452378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.452378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.960384 (E_RNA) where: Base-Base interactions energy: -1210.422 where: short stacking energy: -475.637 Base-Backbone interact. energy: -3.069 local terms energy: -532.469388 where: bonds (distance) C4'-P energy: -111.667 bonds (distance) P-C4' energy: -106.358 flat angles C4'-P-C4' energy: -110.305 flat angles P-C4'-P energy: -69.634 tors. eta vs tors. theta energy: -134.506 Dist. restrs. and SS energy: 15.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1486.591210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.591210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.156184 (E_RNA) where: Base-Base interactions energy: -1068.411 where: short stacking energy: -428.126 Base-Backbone interact. energy: -3.178 local terms energy: -438.567007 where: bonds (distance) C4'-P energy: -93.404 bonds (distance) P-C4' energy: -76.982 flat angles C4'-P-C4' energy: -104.228 flat angles P-C4'-P energy: -66.678 tors. eta vs tors. theta energy: -97.275 Dist. restrs. and SS energy: 23.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1435.994815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.994815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.848158 (E_RNA) where: Base-Base interactions energy: -992.501 where: short stacking energy: -403.183 Base-Backbone interact. energy: 3.127 local terms energy: -469.473728 where: bonds (distance) C4'-P energy: -107.179 bonds (distance) P-C4' energy: -96.793 flat angles C4'-P-C4' energy: -100.364 flat angles P-C4'-P energy: -70.837 tors. eta vs tors. theta energy: -94.301 Dist. restrs. and SS energy: 22.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -2230.582958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.582958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.886025 (E_RNA) where: Base-Base interactions energy: -1575.343 where: short stacking energy: -622.149 Base-Backbone interact. energy: -4.191 local terms energy: -661.351449 where: bonds (distance) C4'-P energy: -113.264 bonds (distance) P-C4' energy: -129.932 flat angles C4'-P-C4' energy: -139.629 flat angles P-C4'-P energy: -92.020 tors. eta vs tors. theta energy: -186.506 Dist. restrs. and SS energy: 10.303 (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: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -2205.544372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.544372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.074278 (E_RNA) where: Base-Base interactions energy: -1560.941 where: short stacking energy: -638.383 Base-Backbone interact. energy: -0.071 local terms energy: -670.062238 where: bonds (distance) C4'-P energy: -135.972 bonds (distance) P-C4' energy: -119.679 flat angles C4'-P-C4' energy: -134.309 flat angles P-C4'-P energy: -87.966 tors. eta vs tors. theta energy: -192.136 Dist. restrs. and SS energy: 25.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -2162.151862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.151862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.963888 (E_RNA) where: Base-Base interactions energy: -1533.689 where: short stacking energy: -611.781 Base-Backbone interact. energy: -3.365 local terms energy: -634.910528 where: bonds (distance) C4'-P energy: -118.835 bonds (distance) P-C4' energy: -111.951 flat angles C4'-P-C4' energy: -136.682 flat angles P-C4'-P energy: -89.101 tors. eta vs tors. theta energy: -178.341 Dist. restrs. and SS energy: 9.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -2043.324272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.324272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.048181 (E_RNA) where: Base-Base interactions energy: -1448.493 where: short stacking energy: -562.727 Base-Backbone interact. energy: -1.183 local terms energy: -617.371644 where: bonds (distance) C4'-P energy: -111.804 bonds (distance) P-C4' energy: -108.084 flat angles C4'-P-C4' energy: -138.043 flat angles P-C4'-P energy: -89.465 tors. eta vs tors. theta energy: -169.976 Dist. restrs. and SS energy: 23.724 (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: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1940.565090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.565090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.453387 (E_RNA) where: Base-Base interactions energy: -1375.243 where: short stacking energy: -546.988 Base-Backbone interact. energy: -1.615 local terms energy: -573.594875 where: bonds (distance) C4'-P energy: -112.677 bonds (distance) P-C4' energy: -105.394 flat angles C4'-P-C4' energy: -122.177 flat angles P-C4'-P energy: -56.793 tors. eta vs tors. theta energy: -176.554 Dist. restrs. and SS energy: 9.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1925.658394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.658394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.272874 (E_RNA) where: Base-Base interactions energy: -1363.555 where: short stacking energy: -552.418 Base-Backbone interact. energy: -2.076 local terms energy: -569.641527 where: bonds (distance) C4'-P energy: -114.593 bonds (distance) P-C4' energy: -101.302 flat angles C4'-P-C4' energy: -127.995 flat angles P-C4'-P energy: -73.621 tors. eta vs tors. theta energy: -152.130 Dist. restrs. and SS energy: 9.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1666.376446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.376446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.278232 (E_RNA) where: Base-Base interactions energy: -1175.864 where: short stacking energy: -443.326 Base-Backbone interact. energy: -2.255 local terms energy: -522.159118 where: bonds (distance) C4'-P energy: -114.970 bonds (distance) P-C4' energy: -116.688 flat angles C4'-P-C4' energy: -99.155 flat angles P-C4'-P energy: -70.843 tors. eta vs tors. theta energy: -120.502 Dist. restrs. and SS energy: 33.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1717.774666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.774666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.248537 (E_RNA) where: Base-Base interactions energy: -1211.578 where: short stacking energy: -481.444 Base-Backbone interact. energy: 1.425 local terms energy: -529.095747 where: bonds (distance) C4'-P energy: -82.644 bonds (distance) P-C4' energy: -112.701 flat angles C4'-P-C4' energy: -117.254 flat angles P-C4'-P energy: -82.130 tors. eta vs tors. theta energy: -134.367 Dist. restrs. and SS energy: 21.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1474.901033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.901033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.878829 (E_RNA) where: Base-Base interactions energy: -1052.026 where: short stacking energy: -416.242 Base-Backbone interact. energy: -0.840 local terms energy: -457.012212 where: bonds (distance) C4'-P energy: -104.943 bonds (distance) P-C4' energy: -80.833 flat angles C4'-P-C4' energy: -108.422 flat angles P-C4'-P energy: -50.628 tors. eta vs tors. theta energy: -112.186 Dist. restrs. and SS energy: 34.978 (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: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1431.160562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.160562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.867275 (E_RNA) where: Base-Base interactions energy: -1023.436 where: short stacking energy: -399.594 Base-Backbone interact. energy: 4.025 local terms energy: -435.455715 where: bonds (distance) C4'-P energy: -84.093 bonds (distance) P-C4' energy: -93.223 flat angles C4'-P-C4' energy: -119.877 flat angles P-C4'-P energy: -49.984 tors. eta vs tors. theta energy: -88.280 Dist. restrs. and SS energy: 23.707 (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: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -2250.708030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.708030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.212114 (E_RNA) where: Base-Base interactions energy: -1604.863 where: short stacking energy: -646.133 Base-Backbone interact. energy: -0.359 local terms energy: -675.989660 where: bonds (distance) C4'-P energy: -112.751 bonds (distance) P-C4' energy: -133.635 flat angles C4'-P-C4' energy: -142.327 flat angles P-C4'-P energy: -91.753 tors. eta vs tors. theta energy: -195.524 Dist. restrs. and SS energy: 30.504 (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: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -2172.508270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.508270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.980780 (E_RNA) where: Base-Base interactions energy: -1537.770 where: short stacking energy: -608.759 Base-Backbone interact. energy: -3.659 local terms energy: -641.551821 where: bonds (distance) C4'-P energy: -130.040 bonds (distance) P-C4' energy: -109.368 flat angles C4'-P-C4' energy: -142.168 flat angles P-C4'-P energy: -94.404 tors. eta vs tors. theta energy: -165.571 Dist. restrs. and SS energy: 10.473 (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: 396 Temperature: 1.000000 Total energy: -2168.355356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.355356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.498974 (E_RNA) where: Base-Base interactions energy: -1547.221 where: short stacking energy: -622.741 Base-Backbone interact. energy: -0.644 local terms energy: -631.634155 where: bonds (distance) C4'-P energy: -102.669 bonds (distance) P-C4' energy: -118.229 flat angles C4'-P-C4' energy: -138.000 flat angles P-C4'-P energy: -94.864 tors. eta vs tors. theta energy: -177.873 Dist. restrs. and SS energy: 11.144 (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: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -2069.546001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.546001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.221666 (E_RNA) where: Base-Base interactions energy: -1483.233 where: short stacking energy: -594.373 Base-Backbone interact. energy: 1.455 local terms energy: -615.443572 where: bonds (distance) C4'-P energy: -126.899 bonds (distance) P-C4' energy: -113.986 flat angles C4'-P-C4' energy: -140.030 flat angles P-C4'-P energy: -71.799 tors. eta vs tors. theta energy: -162.729 Dist. restrs. and SS energy: 27.676 (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: 396 Temperature: 1.100000 Total energy: -1939.913464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.913464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.901911 (E_RNA) where: Base-Base interactions energy: -1325.336 where: short stacking energy: -551.585 Base-Backbone interact. energy: -1.793 local terms energy: -624.773347 where: bonds (distance) C4'-P energy: -111.044 bonds (distance) P-C4' energy: -119.559 flat angles C4'-P-C4' energy: -138.241 flat angles P-C4'-P energy: -91.077 tors. eta vs tors. theta energy: -164.853 Dist. restrs. and SS energy: 11.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1900.641147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.641147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.139953 (E_RNA) where: Base-Base interactions energy: -1374.128 where: short stacking energy: -516.913 Base-Backbone interact. energy: 1.761 local terms energy: -542.773600 where: bonds (distance) C4'-P energy: -99.699 bonds (distance) P-C4' energy: -97.617 flat angles C4'-P-C4' energy: -120.638 flat angles P-C4'-P energy: -77.419 tors. eta vs tors. theta energy: -147.400 Dist. restrs. and SS energy: 14.499 (S_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: 396 Temperature: 1.200000 Total energy: -1754.343243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.343243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.179355 (E_RNA) where: Base-Base interactions energy: -1260.591 where: short stacking energy: -504.343 Base-Backbone interact. energy: -0.597 local terms energy: -510.991334 where: bonds (distance) C4'-P energy: -119.098 bonds (distance) P-C4' energy: -98.377 flat angles C4'-P-C4' energy: -101.707 flat angles P-C4'-P energy: -66.388 tors. eta vs tors. theta energy: -125.420 Dist. restrs. and SS energy: 17.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1637.808148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.808148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.097127 (E_RNA) where: Base-Base interactions energy: -1127.839 where: short stacking energy: -461.395 Base-Backbone interact. energy: -1.492 local terms energy: -533.766630 where: bonds (distance) C4'-P energy: -107.096 bonds (distance) P-C4' energy: -120.683 flat angles C4'-P-C4' energy: -115.617 flat angles P-C4'-P energy: -63.625 tors. eta vs tors. theta energy: -126.745 Dist. restrs. and SS energy: 25.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1564.638733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.638733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.028988 (E_RNA) where: Base-Base interactions energy: -1095.092 where: short stacking energy: -451.955 Base-Backbone interact. energy: 0.544 local terms energy: -487.481263 where: bonds (distance) C4'-P energy: -100.182 bonds (distance) P-C4' energy: -89.927 flat angles C4'-P-C4' energy: -105.152 flat angles P-C4'-P energy: -67.560 tors. eta vs tors. theta energy: -124.660 Dist. restrs. and SS energy: 17.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1404.916781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.916781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.387234 (E_RNA) where: Base-Base interactions energy: -968.892 where: short stacking energy: -410.989 Base-Backbone interact. energy: 0.089 local terms energy: -462.584385 where: bonds (distance) C4'-P energy: -96.861 bonds (distance) P-C4' energy: -83.029 flat angles C4'-P-C4' energy: -104.504 flat angles P-C4'-P energy: -78.184 tors. eta vs tors. theta energy: -100.007 Dist. restrs. and SS energy: 26.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -2268.380091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.380091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.825855 (E_RNA) where: Base-Base interactions energy: -1601.920 where: short stacking energy: -633.242 Base-Backbone interact. energy: -0.830 local terms energy: -688.076318 where: bonds (distance) C4'-P energy: -140.563 bonds (distance) P-C4' energy: -120.981 flat angles C4'-P-C4' energy: -144.693 flat angles P-C4'-P energy: -97.459 tors. eta vs tors. theta energy: -184.381 Dist. restrs. and SS energy: 22.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -2180.194226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.194226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.885280 (E_RNA) where: Base-Base interactions energy: -1534.643 where: short stacking energy: -621.648 Base-Backbone interact. energy: -2.385 local terms energy: -653.857106 where: bonds (distance) C4'-P energy: -112.666 bonds (distance) P-C4' energy: -119.336 flat angles C4'-P-C4' energy: -144.841 flat angles P-C4'-P energy: -87.149 tors. eta vs tors. theta energy: -189.865 Dist. restrs. and SS energy: 10.691 (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: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -2123.290242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.290242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.929820 (E_RNA) where: Base-Base interactions energy: -1490.811 where: short stacking energy: -592.407 Base-Backbone interact. energy: 1.305 local terms energy: -645.424064 where: bonds (distance) C4'-P energy: -111.043 bonds (distance) P-C4' energy: -128.096 flat angles C4'-P-C4' energy: -149.380 flat angles P-C4'-P energy: -90.348 tors. eta vs tors. theta energy: -166.556 Dist. restrs. and SS energy: 11.640 (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: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -2079.509990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.509990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.418936 (E_RNA) where: Base-Base interactions energy: -1471.686 where: short stacking energy: -573.649 Base-Backbone interact. energy: -0.949 local terms energy: -629.783640 where: bonds (distance) C4'-P energy: -120.852 bonds (distance) P-C4' energy: -126.172 flat angles C4'-P-C4' energy: -137.406 flat angles P-C4'-P energy: -76.062 tors. eta vs tors. theta energy: -169.292 Dist. restrs. and SS energy: 22.909 (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: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1961.151991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.151991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.676174 (E_RNA) where: Base-Base interactions energy: -1350.711 where: short stacking energy: -577.068 Base-Backbone interact. energy: -0.371 local terms energy: -626.594687 where: bonds (distance) C4'-P energy: -124.461 bonds (distance) P-C4' energy: -120.405 flat angles C4'-P-C4' energy: -133.649 flat angles P-C4'-P energy: -82.936 tors. eta vs tors. theta energy: -165.144 Dist. restrs. and SS energy: 16.524 (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: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1870.604691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.604691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.572688 (E_RNA) where: Base-Base interactions energy: -1333.682 where: short stacking energy: -541.405 Base-Backbone interact. energy: 5.002 local terms energy: -554.893163 where: bonds (distance) C4'-P energy: -105.811 bonds (distance) P-C4' energy: -106.029 flat angles C4'-P-C4' energy: -134.511 flat angles P-C4'-P energy: -68.481 tors. eta vs tors. theta energy: -140.062 Dist. restrs. and SS energy: 12.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1778.140245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.140245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.309792 (E_RNA) where: Base-Base interactions energy: -1250.655 where: short stacking energy: -493.234 Base-Backbone interact. energy: 7.141 local terms energy: -553.795164 where: bonds (distance) C4'-P energy: -95.059 bonds (distance) P-C4' energy: -109.429 flat angles C4'-P-C4' energy: -139.425 flat angles P-C4'-P energy: -82.278 tors. eta vs tors. theta energy: -127.603 Dist. restrs. and SS energy: 19.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1617.868797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.868797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.813179 (E_RNA) where: Base-Base interactions energy: -1120.842 where: short stacking energy: -449.087 Base-Backbone interact. energy: -1.905 local terms energy: -513.065868 where: bonds (distance) C4'-P energy: -106.003 bonds (distance) P-C4' energy: -113.853 flat angles C4'-P-C4' energy: -112.836 flat angles P-C4'-P energy: -61.182 tors. eta vs tors. theta energy: -119.192 Dist. restrs. and SS energy: 17.944 (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: 397 Temperature: 1.300000 Total energy: -1568.893320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.893320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.305921 (E_RNA) where: Base-Base interactions energy: -1101.958 where: short stacking energy: -450.311 Base-Backbone interact. energy: 3.723 local terms energy: -493.071357 where: bonds (distance) C4'-P energy: -106.368 bonds (distance) P-C4' energy: -104.587 flat angles C4'-P-C4' energy: -108.059 flat angles P-C4'-P energy: -56.931 tors. eta vs tors. theta energy: -117.127 Dist. restrs. and SS energy: 22.413 (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: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1410.033870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.033870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.612806 (E_RNA) where: Base-Base interactions energy: -995.439 where: short stacking energy: -388.779 Base-Backbone interact. energy: 5.031 local terms energy: -437.204387 where: bonds (distance) C4'-P energy: -97.202 bonds (distance) P-C4' energy: -100.460 flat angles C4'-P-C4' energy: -89.529 flat angles P-C4'-P energy: -50.394 tors. eta vs tors. theta energy: -99.619 Dist. restrs. and SS energy: 17.579 (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: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -2281.162289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.162289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.436982 (E_RNA) where: Base-Base interactions energy: -1606.427 where: short stacking energy: -638.159 Base-Backbone interact. energy: -1.781 local terms energy: -698.228420 where: bonds (distance) C4'-P energy: -131.699 bonds (distance) P-C4' energy: -131.606 flat angles C4'-P-C4' energy: -142.806 flat angles P-C4'-P energy: -100.030 tors. eta vs tors. theta energy: -192.088 Dist. restrs. and SS energy: 25.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -2227.056311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.056311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.472494 (E_RNA) where: Base-Base interactions energy: -1579.670 where: short stacking energy: -617.420 Base-Backbone interact. energy: 0.012 local terms energy: -657.814212 where: bonds (distance) C4'-P energy: -121.782 bonds (distance) P-C4' energy: -123.976 flat angles C4'-P-C4' energy: -134.475 flat angles P-C4'-P energy: -103.746 tors. eta vs tors. theta energy: -173.836 Dist. restrs. and SS energy: 10.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -2111.843529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.843529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.479029 (E_RNA) where: Base-Base interactions energy: -1519.840 where: short stacking energy: -632.628 Base-Backbone interact. energy: -0.232 local terms energy: -603.407669 where: bonds (distance) C4'-P energy: -108.337 bonds (distance) P-C4' energy: -118.905 flat angles C4'-P-C4' energy: -125.434 flat angles P-C4'-P energy: -83.402 tors. eta vs tors. theta energy: -167.329 Dist. restrs. and SS energy: 11.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -2094.952939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.952939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.835359 (E_RNA) where: Base-Base interactions energy: -1488.785 where: short stacking energy: -601.116 Base-Backbone interact. energy: -0.015 local terms energy: -635.035226 where: bonds (distance) C4'-P energy: -110.642 bonds (distance) P-C4' energy: -130.300 flat angles C4'-P-C4' energy: -136.275 flat angles P-C4'-P energy: -93.400 tors. eta vs tors. theta energy: -164.418 Dist. restrs. and SS energy: 28.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1935.924376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.924376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.081142 (E_RNA) where: Base-Base interactions energy: -1359.287 where: short stacking energy: -562.995 Base-Backbone interact. energy: -3.904 local terms energy: -583.889942 where: bonds (distance) C4'-P energy: -110.191 bonds (distance) P-C4' energy: -94.976 flat angles C4'-P-C4' energy: -127.191 flat angles P-C4'-P energy: -85.608 tors. eta vs tors. theta energy: -165.924 Dist. restrs. and SS energy: 11.157 (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: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1829.949681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.949681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.778422 (E_RNA) where: Base-Base interactions energy: -1301.828 where: short stacking energy: -514.136 Base-Backbone interact. energy: 10.596 local terms energy: -553.546393 where: bonds (distance) C4'-P energy: -99.216 bonds (distance) P-C4' energy: -103.718 flat angles C4'-P-C4' energy: -120.330 flat angles P-C4'-P energy: -93.452 tors. eta vs tors. theta energy: -136.829 Dist. restrs. and SS energy: 14.829 (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: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1755.334196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.334196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.088699 (E_RNA) where: Base-Base interactions energy: -1252.927 where: short stacking energy: -508.830 Base-Backbone interact. energy: -0.482 local terms energy: -516.679296 where: bonds (distance) C4'-P energy: -85.571 bonds (distance) P-C4' energy: -97.509 flat angles C4'-P-C4' energy: -114.002 flat angles P-C4'-P energy: -66.921 tors. eta vs tors. theta energy: -152.676 Dist. restrs. and SS energy: 14.755 (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: 398 Temperature: 1.250000 Total energy: -1578.517434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.517434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.106316 (E_RNA) where: Base-Base interactions energy: -1084.851 where: short stacking energy: -426.454 Base-Backbone interact. energy: -3.243 local terms energy: -515.012723 where: bonds (distance) C4'-P energy: -98.594 bonds (distance) P-C4' energy: -112.125 flat angles C4'-P-C4' energy: -116.319 flat angles P-C4'-P energy: -66.614 tors. eta vs tors. theta energy: -121.362 Dist. restrs. and SS energy: 24.589 (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: 398 Temperature: 1.300000 Total energy: -1604.111794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.111794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.238492 (E_RNA) where: Base-Base interactions energy: -1149.120 where: short stacking energy: -438.796 Base-Backbone interact. energy: -5.112 local terms energy: -469.005825 where: bonds (distance) C4'-P energy: -81.972 bonds (distance) P-C4' energy: -102.075 flat angles C4'-P-C4' energy: -116.764 flat angles P-C4'-P energy: -56.056 tors. eta vs tors. theta energy: -112.139 Dist. restrs. and SS energy: 19.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1387.576158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.576158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.593658 (E_RNA) where: Base-Base interactions energy: -943.228 where: short stacking energy: -363.391 Base-Backbone interact. energy: -2.481 local terms energy: -463.884346 where: bonds (distance) C4'-P energy: -97.094 bonds (distance) P-C4' energy: -112.241 flat angles C4'-P-C4' energy: -115.155 flat angles P-C4'-P energy: -50.659 tors. eta vs tors. theta energy: -88.736 Dist. restrs. and SS energy: 22.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -2252.209888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.209888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.160044 (E_RNA) where: Base-Base interactions energy: -1585.228 where: short stacking energy: -635.945 Base-Backbone interact. energy: -4.021 local terms energy: -686.910782 where: bonds (distance) C4'-P energy: -131.397 bonds (distance) P-C4' energy: -128.390 flat angles C4'-P-C4' energy: -133.282 flat angles P-C4'-P energy: -101.634 tors. eta vs tors. theta energy: -192.208 Dist. restrs. and SS energy: 23.950 (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: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -2205.635138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.635138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.443191 (E_RNA) where: Base-Base interactions energy: -1553.217 where: short stacking energy: -633.284 Base-Backbone interact. energy: -2.257 local terms energy: -657.969112 where: bonds (distance) C4'-P energy: -120.975 bonds (distance) P-C4' energy: -116.229 flat angles C4'-P-C4' energy: -143.384 flat angles P-C4'-P energy: -91.664 tors. eta vs tors. theta energy: -185.717 Dist. restrs. and SS energy: 7.808 (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: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -2128.223565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.223565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.522065 (E_RNA) where: Base-Base interactions energy: -1537.207 where: short stacking energy: -617.674 Base-Backbone interact. energy: -1.354 local terms energy: -601.961134 where: bonds (distance) C4'-P energy: -106.422 bonds (distance) P-C4' energy: -114.618 flat angles C4'-P-C4' energy: -135.502 flat angles P-C4'-P energy: -74.660 tors. eta vs tors. theta energy: -170.759 Dist. restrs. and SS energy: 12.298 (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: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -2038.336206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.336206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.855622 (E_RNA) where: Base-Base interactions energy: -1429.567 where: short stacking energy: -585.965 Base-Backbone interact. energy: -1.700 local terms energy: -627.589544 where: bonds (distance) C4'-P energy: -117.665 bonds (distance) P-C4' energy: -117.258 flat angles C4'-P-C4' energy: -130.941 flat angles P-C4'-P energy: -100.558 tors. eta vs tors. theta energy: -161.167 Dist. restrs. and SS energy: 20.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1924.442939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.442939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.494647 (E_RNA) where: Base-Base interactions energy: -1347.813 where: short stacking energy: -548.664 Base-Backbone interact. energy: 1.310 local terms energy: -586.991952 where: bonds (distance) C4'-P energy: -94.210 bonds (distance) P-C4' energy: -118.295 flat angles C4'-P-C4' energy: -133.228 flat angles P-C4'-P energy: -73.547 tors. eta vs tors. theta energy: -167.713 Dist. restrs. and SS energy: 9.052 (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: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1858.903759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.903759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.482309 (E_RNA) where: Base-Base interactions energy: -1305.014 where: short stacking energy: -547.666 Base-Backbone interact. energy: 0.749 local terms energy: -574.217350 where: bonds (distance) C4'-P energy: -102.184 bonds (distance) P-C4' energy: -119.482 flat angles C4'-P-C4' energy: -120.713 flat angles P-C4'-P energy: -84.253 tors. eta vs tors. theta energy: -147.585 Dist. restrs. and SS energy: 19.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1782.416692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.416692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.293122 (E_RNA) where: Base-Base interactions energy: -1290.734 where: short stacking energy: -548.335 Base-Backbone interact. energy: -1.067 local terms energy: -514.491834 where: bonds (distance) C4'-P energy: -90.754 bonds (distance) P-C4' energy: -92.779 flat angles C4'-P-C4' energy: -117.471 flat angles P-C4'-P energy: -72.368 tors. eta vs tors. theta energy: -141.119 Dist. restrs. and SS energy: 23.876 (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: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1640.747845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.747845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.636670 (E_RNA) where: Base-Base interactions energy: -1152.305 where: short stacking energy: -492.854 Base-Backbone interact. energy: -2.389 local terms energy: -509.942604 where: bonds (distance) C4'-P energy: -92.501 bonds (distance) P-C4' energy: -107.131 flat angles C4'-P-C4' energy: -124.804 flat angles P-C4'-P energy: -58.349 tors. eta vs tors. theta energy: -127.157 Dist. restrs. and SS energy: 23.889 (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: 399 Temperature: 1.300000 Total energy: -1564.065380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.065380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.485814 (E_RNA) where: Base-Base interactions energy: -1111.986 where: short stacking energy: -451.170 Base-Backbone interact. energy: -4.068 local terms energy: -473.431598 where: bonds (distance) C4'-P energy: -82.920 bonds (distance) P-C4' energy: -98.203 flat angles C4'-P-C4' energy: -103.177 flat angles P-C4'-P energy: -78.918 tors. eta vs tors. theta energy: -110.214 Dist. restrs. and SS energy: 25.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1403.652213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.652213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.245914 (E_RNA) where: Base-Base interactions energy: -1009.327 where: short stacking energy: -413.075 Base-Backbone interact. energy: 1.115 local terms energy: -416.033724 where: bonds (distance) C4'-P energy: -93.678 bonds (distance) P-C4' energy: -96.062 flat angles C4'-P-C4' energy: -95.574 flat angles P-C4'-P energy: -50.380 tors. eta vs tors. theta energy: -80.339 Dist. restrs. and SS energy: 20.594 (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: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -2254.388737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.388737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.151768 (E_RNA) where: Base-Base interactions energy: -1589.622 where: short stacking energy: -641.926 Base-Backbone interact. energy: -4.107 local terms energy: -686.423038 where: bonds (distance) C4'-P energy: -119.437 bonds (distance) P-C4' energy: -131.131 flat angles C4'-P-C4' energy: -143.552 flat angles P-C4'-P energy: -100.791 tors. eta vs tors. theta energy: -191.513 Dist. restrs. and SS energy: 25.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -2189.859954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.859954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.951987 (E_RNA) where: Base-Base interactions energy: -1549.997 where: short stacking energy: -624.967 Base-Backbone interact. energy: -2.937 local terms energy: -649.017494 where: bonds (distance) C4'-P energy: -109.323 bonds (distance) P-C4' energy: -126.185 flat angles C4'-P-C4' energy: -140.234 flat angles P-C4'-P energy: -90.679 tors. eta vs tors. theta energy: -182.596 Dist. restrs. and SS energy: 12.092 (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: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -2106.025840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.025840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.734843 (E_RNA) where: Base-Base interactions energy: -1514.675 where: short stacking energy: -579.757 Base-Backbone interact. energy: 0.080 local terms energy: -603.140285 where: bonds (distance) C4'-P energy: -114.947 bonds (distance) P-C4' energy: -116.830 flat angles C4'-P-C4' energy: -134.789 flat angles P-C4'-P energy: -74.942 tors. eta vs tors. theta energy: -161.632 Dist. restrs. and SS energy: 11.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -2054.896123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.896123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.864525 (E_RNA) where: Base-Base interactions energy: -1451.031 where: short stacking energy: -565.534 Base-Backbone interact. energy: -3.803 local terms energy: -622.031285 where: bonds (distance) C4'-P energy: -120.917 bonds (distance) P-C4' energy: -113.223 flat angles C4'-P-C4' energy: -133.169 flat angles P-C4'-P energy: -91.473 tors. eta vs tors. theta energy: -163.250 Dist. restrs. and SS energy: 21.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1934.378943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.378943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.870200 (E_RNA) where: Base-Base interactions energy: -1386.412 where: short stacking energy: -541.328 Base-Backbone interact. energy: 0.049 local terms energy: -557.506761 where: bonds (distance) C4'-P energy: -106.787 bonds (distance) P-C4' energy: -106.701 flat angles C4'-P-C4' energy: -110.492 flat angles P-C4'-P energy: -74.931 tors. eta vs tors. theta energy: -158.596 Dist. restrs. and SS energy: 9.491 (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: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1859.079166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.079166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.725509 (E_RNA) where: Base-Base interactions energy: -1295.611 where: short stacking energy: -513.916 Base-Backbone interact. energy: 1.102 local terms energy: -579.216921 where: bonds (distance) C4'-P energy: -101.027 bonds (distance) P-C4' energy: -116.497 flat angles C4'-P-C4' energy: -126.766 flat angles P-C4'-P energy: -80.448 tors. eta vs tors. theta energy: -154.479 Dist. restrs. and SS energy: 14.646 (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: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1801.803014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.803014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.639951 (E_RNA) where: Base-Base interactions energy: -1253.456 where: short stacking energy: -506.468 Base-Backbone interact. energy: -1.480 local terms energy: -560.704162 where: bonds (distance) C4'-P energy: -119.017 bonds (distance) P-C4' energy: -111.175 flat angles C4'-P-C4' energy: -116.803 flat angles P-C4'-P energy: -71.272 tors. eta vs tors. theta energy: -142.437 Dist. restrs. and SS energy: 13.837 (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: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1692.989840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.989840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.309914 (E_RNA) where: Base-Base interactions energy: -1164.664 where: short stacking energy: -468.754 Base-Backbone interact. energy: -1.905 local terms energy: -545.741644 where: bonds (distance) C4'-P energy: -98.456 bonds (distance) P-C4' energy: -97.294 flat angles C4'-P-C4' energy: -126.806 flat angles P-C4'-P energy: -90.346 tors. eta vs tors. theta energy: -132.839 Dist. restrs. and SS energy: 19.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1522.332068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.332068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.186604 (E_RNA) where: Base-Base interactions energy: -1051.864 where: short stacking energy: -423.232 Base-Backbone interact. energy: -5.341 local terms energy: -486.981611 where: bonds (distance) C4'-P energy: -92.688 bonds (distance) P-C4' energy: -101.531 flat angles C4'-P-C4' energy: -110.428 flat angles P-C4'-P energy: -61.190 tors. eta vs tors. theta energy: -121.145 Dist. restrs. and SS energy: 21.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1372.539740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.539740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.532825 (E_RNA) where: Base-Base interactions energy: -969.513 where: short stacking energy: -360.021 Base-Backbone interact. energy: 4.555 local terms energy: -438.574292 where: bonds (distance) C4'-P energy: -92.436 bonds (distance) P-C4' energy: -113.210 flat angles C4'-P-C4' energy: -82.511 flat angles P-C4'-P energy: -64.563 tors. eta vs tors. theta energy: -85.854 Dist. restrs. and SS energy: 30.993 (S_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: 401 Temperature: 0.900000 Total energy: -2280.876202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.876202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.948478 (E_RNA) where: Base-Base interactions energy: -1590.909 where: short stacking energy: -657.693 Base-Backbone interact. energy: -0.370 local terms energy: -712.668926 where: bonds (distance) C4'-P energy: -139.686 bonds (distance) P-C4' energy: -126.316 flat angles C4'-P-C4' energy: -154.525 flat angles P-C4'-P energy: -97.945 tors. eta vs tors. theta energy: -194.197 Dist. restrs. and SS energy: 23.072 (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: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -2181.650837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.650837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.459805 (E_RNA) where: Base-Base interactions energy: -1531.975 where: short stacking energy: -619.754 Base-Backbone interact. energy: -1.400 local terms energy: -660.085342 where: bonds (distance) C4'-P energy: -132.637 bonds (distance) P-C4' energy: -131.563 flat angles C4'-P-C4' energy: -129.880 flat angles P-C4'-P energy: -90.132 tors. eta vs tors. theta energy: -175.873 Dist. restrs. and SS energy: 11.809 (S_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: 401 Temperature: 1.000000 Total energy: -2092.427540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.427540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.898799 (E_RNA) where: Base-Base interactions energy: -1483.023 where: short stacking energy: -585.926 Base-Backbone interact. energy: 3.955 local terms energy: -625.830715 where: bonds (distance) C4'-P energy: -110.338 bonds (distance) P-C4' energy: -131.350 flat angles C4'-P-C4' energy: -140.923 flat angles P-C4'-P energy: -83.649 tors. eta vs tors. theta energy: -159.570 Dist. restrs. and SS energy: 12.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -2033.673814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.673814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.291555 (E_RNA) where: Base-Base interactions energy: -1439.626 where: short stacking energy: -572.206 Base-Backbone interact. energy: -0.642 local terms energy: -619.023658 where: bonds (distance) C4'-P energy: -114.450 bonds (distance) P-C4' energy: -114.774 flat angles C4'-P-C4' energy: -128.618 flat angles P-C4'-P energy: -89.059 tors. eta vs tors. theta energy: -172.123 Dist. restrs. and SS energy: 25.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1965.803568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.803568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.996722 (E_RNA) where: Base-Base interactions energy: -1389.651 where: short stacking energy: -543.548 Base-Backbone interact. energy: -3.408 local terms energy: -582.938280 where: bonds (distance) C4'-P energy: -113.634 bonds (distance) P-C4' energy: -114.513 flat angles C4'-P-C4' energy: -124.011 flat angles P-C4'-P energy: -84.428 tors. eta vs tors. theta energy: -146.352 Dist. restrs. and SS energy: 10.193 (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: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1890.338973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.338973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.122475 (E_RNA) where: Base-Base interactions energy: -1304.391 where: short stacking energy: -545.976 Base-Backbone interact. energy: -0.943 local terms energy: -598.788897 where: bonds (distance) C4'-P energy: -111.354 bonds (distance) P-C4' energy: -113.740 flat angles C4'-P-C4' energy: -125.844 flat angles P-C4'-P energy: -90.475 tors. eta vs tors. theta energy: -157.376 Dist. restrs. and SS energy: 13.784 (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: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1794.041398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.041398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.142902 (E_RNA) where: Base-Base interactions energy: -1279.509 where: short stacking energy: -511.955 Base-Backbone interact. energy: 0.420 local terms energy: -535.053153 where: bonds (distance) C4'-P energy: -104.448 bonds (distance) P-C4' energy: -103.880 flat angles C4'-P-C4' energy: -120.338 flat angles P-C4'-P energy: -75.454 tors. eta vs tors. theta energy: -130.933 Dist. restrs. and SS energy: 20.102 (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: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1620.755148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.755148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.104695 (E_RNA) where: Base-Base interactions energy: -1104.733 where: short stacking energy: -469.958 Base-Backbone interact. energy: -3.817 local terms energy: -535.555130 where: bonds (distance) C4'-P energy: -97.452 bonds (distance) P-C4' energy: -106.121 flat angles C4'-P-C4' energy: -121.076 flat angles P-C4'-P energy: -79.386 tors. eta vs tors. theta energy: -131.519 Dist. restrs. and SS energy: 23.350 (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: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1503.944070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.944070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.005140 (E_RNA) where: Base-Base interactions energy: -1025.703 where: short stacking energy: -424.965 Base-Backbone interact. energy: 0.873 local terms energy: -501.174936 where: bonds (distance) C4'-P energy: -102.938 bonds (distance) P-C4' energy: -105.935 flat angles C4'-P-C4' energy: -114.511 flat angles P-C4'-P energy: -68.391 tors. eta vs tors. theta energy: -109.401 Dist. restrs. and SS energy: 22.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1389.788679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.788679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.921485 (E_RNA) where: Base-Base interactions energy: -1007.495 where: short stacking energy: -374.544 Base-Backbone interact. energy: 3.275 local terms energy: -411.701536 where: bonds (distance) C4'-P energy: -101.439 bonds (distance) P-C4' energy: -94.201 flat angles C4'-P-C4' energy: -84.604 flat angles P-C4'-P energy: -52.821 tors. eta vs tors. theta energy: -78.637 Dist. restrs. and SS energy: 26.133 (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: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -2262.440803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.440803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.834037 (E_RNA) where: Base-Base interactions energy: -1612.484 where: short stacking energy: -652.041 Base-Backbone interact. energy: -4.935 local terms energy: -668.414851 where: bonds (distance) C4'-P energy: -118.979 bonds (distance) P-C4' energy: -122.678 flat angles C4'-P-C4' energy: -148.458 flat angles P-C4'-P energy: -88.077 tors. eta vs tors. theta energy: -190.223 Dist. restrs. and SS energy: 23.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -2163.935235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.935235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.016254 (E_RNA) where: Base-Base interactions energy: -1522.400 where: short stacking energy: -625.089 Base-Backbone interact. energy: -3.147 local terms energy: -649.469505 where: bonds (distance) C4'-P energy: -103.953 bonds (distance) P-C4' energy: -133.140 flat angles C4'-P-C4' energy: -146.915 flat angles P-C4'-P energy: -85.079 tors. eta vs tors. theta energy: -180.382 Dist. restrs. and SS energy: 11.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -2119.298719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.298719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.276530 (E_RNA) where: Base-Base interactions energy: -1514.479 where: short stacking energy: -617.096 Base-Backbone interact. energy: -4.194 local terms energy: -611.603517 where: bonds (distance) C4'-P energy: -113.557 bonds (distance) P-C4' energy: -112.810 flat angles C4'-P-C4' energy: -133.686 flat angles P-C4'-P energy: -83.196 tors. eta vs tors. theta energy: -168.356 Dist. restrs. and SS energy: 10.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -2052.238132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.238132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.213536 (E_RNA) where: Base-Base interactions energy: -1457.697 where: short stacking energy: -595.357 Base-Backbone interact. energy: -0.455 local terms energy: -616.061650 where: bonds (distance) C4'-P energy: -111.862 bonds (distance) P-C4' energy: -104.149 flat angles C4'-P-C4' energy: -142.831 flat angles P-C4'-P energy: -85.612 tors. eta vs tors. theta energy: -171.609 Dist. restrs. and SS energy: 21.975 (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: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1955.046942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.046942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.474878 (E_RNA) where: Base-Base interactions energy: -1377.358 where: short stacking energy: -540.437 Base-Backbone interact. energy: 2.529 local terms energy: -594.645801 where: bonds (distance) C4'-P energy: -107.548 bonds (distance) P-C4' energy: -129.855 flat angles C4'-P-C4' energy: -127.939 flat angles P-C4'-P energy: -72.989 tors. eta vs tors. theta energy: -156.314 Dist. restrs. and SS energy: 14.428 (S_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: 402 Temperature: 1.150000 Total energy: -1895.541139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.541139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.208580 (E_RNA) where: Base-Base interactions energy: -1324.604 where: short stacking energy: -518.816 Base-Backbone interact. energy: 1.115 local terms energy: -588.720212 where: bonds (distance) C4'-P energy: -126.389 bonds (distance) P-C4' energy: -104.411 flat angles C4'-P-C4' energy: -125.940 flat angles P-C4'-P energy: -77.195 tors. eta vs tors. theta energy: -154.785 Dist. restrs. and SS energy: 16.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1806.592581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.592581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.185010 (E_RNA) where: Base-Base interactions energy: -1251.364 where: short stacking energy: -491.143 Base-Backbone interact. energy: -2.199 local terms energy: -569.621410 where: bonds (distance) C4'-P energy: -119.701 bonds (distance) P-C4' energy: -116.967 flat angles C4'-P-C4' energy: -106.847 flat angles P-C4'-P energy: -79.054 tors. eta vs tors. theta energy: -147.053 Dist. restrs. and SS energy: 16.592 (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: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1654.042290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.042290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.393088 (E_RNA) where: Base-Base interactions energy: -1163.137 where: short stacking energy: -455.816 Base-Backbone interact. energy: -1.726 local terms energy: -505.529666 where: bonds (distance) C4'-P energy: -89.865 bonds (distance) P-C4' energy: -107.344 flat angles C4'-P-C4' energy: -116.437 flat angles P-C4'-P energy: -60.248 tors. eta vs tors. theta energy: -131.636 Dist. restrs. and SS energy: 16.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1501.608761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.608761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.868706 (E_RNA) where: Base-Base interactions energy: -1054.486 where: short stacking energy: -410.933 Base-Backbone interact. energy: -2.273 local terms energy: -482.110115 where: bonds (distance) C4'-P energy: -103.085 bonds (distance) P-C4' energy: -100.225 flat angles C4'-P-C4' energy: -111.276 flat angles P-C4'-P energy: -55.555 tors. eta vs tors. theta energy: -111.969 Dist. restrs. and SS energy: 37.260 (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: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1420.336056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.336056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.266889 (E_RNA) where: Base-Base interactions energy: -980.221 where: short stacking energy: -376.159 Base-Backbone interact. energy: -6.060 local terms energy: -467.986218 where: bonds (distance) C4'-P energy: -90.764 bonds (distance) P-C4' energy: -109.673 flat angles C4'-P-C4' energy: -110.064 flat angles P-C4'-P energy: -62.243 tors. eta vs tors. theta energy: -95.243 Dist. restrs. and SS energy: 33.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -2245.979174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.979174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.079126 (E_RNA) where: Base-Base interactions energy: -1601.956 where: short stacking energy: -640.427 Base-Backbone interact. energy: -0.330 local terms energy: -673.793177 where: bonds (distance) C4'-P energy: -122.940 bonds (distance) P-C4' energy: -127.299 flat angles C4'-P-C4' energy: -143.667 flat angles P-C4'-P energy: -97.873 tors. eta vs tors. theta energy: -182.014 Dist. restrs. and SS energy: 30.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -2161.064358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.064358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.241131 (E_RNA) where: Base-Base interactions energy: -1509.472 where: short stacking energy: -603.217 Base-Backbone interact. energy: -1.855 local terms energy: -661.914822 where: bonds (distance) C4'-P energy: -130.352 bonds (distance) P-C4' energy: -119.557 flat angles C4'-P-C4' energy: -139.945 flat angles P-C4'-P energy: -87.439 tors. eta vs tors. theta energy: -184.622 Dist. restrs. and SS energy: 12.177 (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: 403 Temperature: 1.000000 Total energy: -2141.050618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.050618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.143775 (E_RNA) where: Base-Base interactions energy: -1533.803 where: short stacking energy: -622.414 Base-Backbone interact. energy: 4.448 local terms energy: -620.789197 where: bonds (distance) C4'-P energy: -124.034 bonds (distance) P-C4' energy: -111.262 flat angles C4'-P-C4' energy: -127.190 flat angles P-C4'-P energy: -80.898 tors. eta vs tors. theta energy: -177.405 Dist. restrs. and SS energy: 9.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -2077.377042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.377042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.401541 (E_RNA) where: Base-Base interactions energy: -1454.808 where: short stacking energy: -598.050 Base-Backbone interact. energy: 0.025 local terms energy: -647.618454 where: bonds (distance) C4'-P energy: -118.088 bonds (distance) P-C4' energy: -128.284 flat angles C4'-P-C4' energy: -136.059 flat angles P-C4'-P energy: -90.496 tors. eta vs tors. theta energy: -174.691 Dist. restrs. and SS energy: 25.024 (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: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1997.995473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.995473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.662303 (E_RNA) where: Base-Base interactions energy: -1407.232 where: short stacking energy: -567.283 Base-Backbone interact. energy: -0.785 local terms energy: -599.645353 where: bonds (distance) C4'-P energy: -98.702 bonds (distance) P-C4' energy: -120.190 flat angles C4'-P-C4' energy: -138.116 flat angles P-C4'-P energy: -70.661 tors. eta vs tors. theta energy: -171.977 Dist. restrs. and SS energy: 9.667 (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: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1887.981507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.981507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.396056 (E_RNA) where: Base-Base interactions energy: -1321.003 where: short stacking energy: -555.303 Base-Backbone interact. energy: -2.460 local terms energy: -579.933323 where: bonds (distance) C4'-P energy: -115.339 bonds (distance) P-C4' energy: -111.104 flat angles C4'-P-C4' energy: -127.290 flat angles P-C4'-P energy: -66.749 tors. eta vs tors. theta energy: -159.451 Dist. restrs. and SS energy: 15.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1811.438488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.438488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.458991 (E_RNA) where: Base-Base interactions energy: -1270.323 where: short stacking energy: -522.455 Base-Backbone interact. energy: 1.081 local terms energy: -567.216433 where: bonds (distance) C4'-P energy: -96.174 bonds (distance) P-C4' energy: -106.441 flat angles C4'-P-C4' energy: -137.598 flat angles P-C4'-P energy: -82.375 tors. eta vs tors. theta energy: -144.629 Dist. restrs. and SS energy: 25.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1639.762584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.762584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.832409 (E_RNA) where: Base-Base interactions energy: -1159.323 where: short stacking energy: -477.604 Base-Backbone interact. energy: 3.490 local terms energy: -505.999714 where: bonds (distance) C4'-P energy: -99.204 bonds (distance) P-C4' energy: -105.398 flat angles C4'-P-C4' energy: -115.590 flat angles P-C4'-P energy: -63.877 tors. eta vs tors. theta energy: -121.930 Dist. restrs. and SS energy: 22.070 (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: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1520.642249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.642249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.777304 (E_RNA) where: Base-Base interactions energy: -1073.616 where: short stacking energy: -440.164 Base-Backbone interact. energy: 1.464 local terms energy: -473.624994 where: bonds (distance) C4'-P energy: -95.839 bonds (distance) P-C4' energy: -108.198 flat angles C4'-P-C4' energy: -104.809 flat angles P-C4'-P energy: -65.599 tors. eta vs tors. theta energy: -99.180 Dist. restrs. and SS energy: 25.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1476.942736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.942736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.384907 (E_RNA) where: Base-Base interactions energy: -1050.652 where: short stacking energy: -445.718 Base-Backbone interact. energy: -1.132 local terms energy: -443.600703 where: bonds (distance) C4'-P energy: -83.095 bonds (distance) P-C4' energy: -84.235 flat angles C4'-P-C4' energy: -109.790 flat angles P-C4'-P energy: -52.160 tors. eta vs tors. theta energy: -114.321 Dist. restrs. and SS energy: 18.442 (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: 404 Temperature: 0.900000 Total energy: -2249.902257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.902257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.371132 (E_RNA) where: Base-Base interactions energy: -1578.295 where: short stacking energy: -649.477 Base-Backbone interact. energy: -4.590 local terms energy: -689.485316 where: bonds (distance) C4'-P energy: -128.920 bonds (distance) P-C4' energy: -139.937 flat angles C4'-P-C4' energy: -139.003 flat angles P-C4'-P energy: -95.742 tors. eta vs tors. theta energy: -185.884 Dist. restrs. and SS energy: 22.469 (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: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -2163.649943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.649943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.039410 (E_RNA) where: Base-Base interactions energy: -1517.556 where: short stacking energy: -633.448 Base-Backbone interact. energy: -3.226 local terms energy: -653.257066 where: bonds (distance) C4'-P energy: -123.880 bonds (distance) P-C4' energy: -120.452 flat angles C4'-P-C4' energy: -135.806 flat angles P-C4'-P energy: -88.579 tors. eta vs tors. theta energy: -184.541 Dist. restrs. and SS energy: 10.389 (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: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -2119.039534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.039534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.626986 (E_RNA) where: Base-Base interactions energy: -1496.641 where: short stacking energy: -622.717 Base-Backbone interact. energy: -3.937 local terms energy: -631.048874 where: bonds (distance) C4'-P energy: -119.771 bonds (distance) P-C4' energy: -98.376 flat angles C4'-P-C4' energy: -135.698 flat angles P-C4'-P energy: -101.181 tors. eta vs tors. theta energy: -176.022 Dist. restrs. and SS energy: 12.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -2064.881400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.881400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.639687 (E_RNA) where: Base-Base interactions energy: -1470.196 where: short stacking energy: -588.753 Base-Backbone interact. energy: -0.959 local terms energy: -620.484954 where: bonds (distance) C4'-P energy: -111.731 bonds (distance) P-C4' energy: -110.394 flat angles C4'-P-C4' energy: -132.641 flat angles P-C4'-P energy: -92.938 tors. eta vs tors. theta energy: -172.781 Dist. restrs. and SS energy: 26.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1947.454438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.454438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.767867 (E_RNA) where: Base-Base interactions energy: -1393.861 where: short stacking energy: -560.193 Base-Backbone interact. energy: -0.082 local terms energy: -561.824777 where: bonds (distance) C4'-P energy: -112.498 bonds (distance) P-C4' energy: -98.575 flat angles C4'-P-C4' energy: -131.155 flat angles P-C4'-P energy: -81.214 tors. eta vs tors. theta energy: -138.383 Dist. restrs. and SS energy: 8.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1864.063326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.063326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.728658 (E_RNA) where: Base-Base interactions energy: -1313.858 where: short stacking energy: -507.971 Base-Backbone interact. energy: -1.113 local terms energy: -565.758044 where: bonds (distance) C4'-P energy: -83.633 bonds (distance) P-C4' energy: -111.266 flat angles C4'-P-C4' energy: -122.486 flat angles P-C4'-P energy: -87.698 tors. eta vs tors. theta energy: -160.675 Dist. restrs. and SS energy: 16.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1771.710960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.710960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.122592 (E_RNA) where: Base-Base interactions energy: -1241.614 where: short stacking energy: -492.496 Base-Backbone interact. energy: 2.909 local terms energy: -552.417447 where: bonds (distance) C4'-P energy: -116.064 bonds (distance) P-C4' energy: -99.476 flat angles C4'-P-C4' energy: -125.568 flat angles P-C4'-P energy: -68.930 tors. eta vs tors. theta energy: -142.378 Dist. restrs. and SS energy: 19.412 (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: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1610.347559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.347559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.391491 (E_RNA) where: Base-Base interactions energy: -1140.208 where: short stacking energy: -465.146 Base-Backbone interact. energy: -3.621 local terms energy: -481.562381 where: bonds (distance) C4'-P energy: -80.839 bonds (distance) P-C4' energy: -105.099 flat angles C4'-P-C4' energy: -109.145 flat angles P-C4'-P energy: -64.942 tors. eta vs tors. theta energy: -121.537 Dist. restrs. and SS energy: 15.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1470.736291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.736291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.920417 (E_RNA) where: Base-Base interactions energy: -1006.241 where: short stacking energy: -406.376 Base-Backbone interact. energy: 0.861 local terms energy: -487.540898 where: bonds (distance) C4'-P energy: -102.586 bonds (distance) P-C4' energy: -80.024 flat angles C4'-P-C4' energy: -129.278 flat angles P-C4'-P energy: -83.635 tors. eta vs tors. theta energy: -92.018 Dist. restrs. and SS energy: 22.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1452.058512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.058512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.164408 (E_RNA) where: Base-Base interactions energy: -1011.568 where: short stacking energy: -413.454 Base-Backbone interact. energy: 3.389 local terms energy: -465.985699 where: bonds (distance) C4'-P energy: -100.782 bonds (distance) P-C4' energy: -107.247 flat angles C4'-P-C4' energy: -93.870 flat angles P-C4'-P energy: -62.924 tors. eta vs tors. theta energy: -101.163 Dist. restrs. and SS energy: 22.106 (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: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -2268.047022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.047022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.597755 (E_RNA) where: Base-Base interactions energy: -1595.837 where: short stacking energy: -652.047 Base-Backbone interact. energy: -3.444 local terms energy: -693.316571 where: bonds (distance) C4'-P energy: -127.802 bonds (distance) P-C4' energy: -132.631 flat angles C4'-P-C4' energy: -140.025 flat angles P-C4'-P energy: -100.620 tors. eta vs tors. theta energy: -192.238 Dist. restrs. and SS energy: 24.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -2171.841126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.841126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.537013 (E_RNA) where: Base-Base interactions energy: -1533.620 where: short stacking energy: -614.924 Base-Backbone interact. energy: -2.129 local terms energy: -647.788542 where: bonds (distance) C4'-P energy: -121.649 bonds (distance) P-C4' energy: -128.220 flat angles C4'-P-C4' energy: -128.777 flat angles P-C4'-P energy: -90.997 tors. eta vs tors. theta energy: -178.146 Dist. restrs. and SS energy: 11.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -2127.013053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.013053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.062982 (E_RNA) where: Base-Base interactions energy: -1515.247 where: short stacking energy: -609.135 Base-Backbone interact. energy: 0.643 local terms energy: -623.459347 where: bonds (distance) C4'-P energy: -110.526 bonds (distance) P-C4' energy: -106.278 flat angles C4'-P-C4' energy: -139.417 flat angles P-C4'-P energy: -88.762 tors. eta vs tors. theta energy: -178.476 Dist. restrs. and SS energy: 11.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -2072.062471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.062471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.676639 (E_RNA) where: Base-Base interactions energy: -1475.537 where: short stacking energy: -592.022 Base-Backbone interact. energy: 5.221 local terms energy: -621.360861 where: bonds (distance) C4'-P energy: -114.565 bonds (distance) P-C4' energy: -117.953 flat angles C4'-P-C4' energy: -129.883 flat angles P-C4'-P energy: -83.598 tors. eta vs tors. theta energy: -175.362 Dist. restrs. and SS energy: 19.614 (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: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1961.292813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.292813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.183542 (E_RNA) where: Base-Base interactions energy: -1389.620 where: short stacking energy: -540.857 Base-Backbone interact. energy: 6.397 local terms energy: -589.960267 where: bonds (distance) C4'-P energy: -95.900 bonds (distance) P-C4' energy: -115.962 flat angles C4'-P-C4' energy: -131.499 flat angles P-C4'-P energy: -83.006 tors. eta vs tors. theta energy: -163.593 Dist. restrs. and SS energy: 11.891 (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: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1932.557047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.557047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.703357 (E_RNA) where: Base-Base interactions energy: -1346.514 where: short stacking energy: -524.193 Base-Backbone interact. energy: -3.151 local terms energy: -594.038547 where: bonds (distance) C4'-P energy: -109.821 bonds (distance) P-C4' energy: -110.001 flat angles C4'-P-C4' energy: -127.582 flat angles P-C4'-P energy: -88.141 tors. eta vs tors. theta energy: -158.494 Dist. restrs. and SS energy: 11.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1838.068059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.068059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.251536 (E_RNA) where: Base-Base interactions energy: -1244.994 where: short stacking energy: -508.846 Base-Backbone interact. energy: -7.445 local terms energy: -603.811776 where: bonds (distance) C4'-P energy: -135.055 bonds (distance) P-C4' energy: -107.728 flat angles C4'-P-C4' energy: -128.060 flat angles P-C4'-P energy: -83.223 tors. eta vs tors. theta energy: -149.745 Dist. restrs. and SS energy: 18.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1666.823360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.823360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.669645 (E_RNA) where: Base-Base interactions energy: -1158.396 where: short stacking energy: -456.874 Base-Backbone interact. energy: -1.103 local terms energy: -525.170949 where: bonds (distance) C4'-P energy: -95.353 bonds (distance) P-C4' energy: -128.414 flat angles C4'-P-C4' energy: -108.766 flat angles P-C4'-P energy: -78.997 tors. eta vs tors. theta energy: -113.641 Dist. restrs. and SS energy: 17.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1517.060640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.060640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.195795 (E_RNA) where: Base-Base interactions energy: -1091.378 where: short stacking energy: -423.816 Base-Backbone interact. energy: 2.562 local terms energy: -450.379272 where: bonds (distance) C4'-P energy: -73.082 bonds (distance) P-C4' energy: -95.478 flat angles C4'-P-C4' energy: -116.371 flat angles P-C4'-P energy: -66.460 tors. eta vs tors. theta energy: -98.988 Dist. restrs. and SS energy: 22.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1482.094730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.094730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.392437 (E_RNA) where: Base-Base interactions energy: -1021.952 where: short stacking energy: -406.544 Base-Backbone interact. energy: -0.059 local terms energy: -480.381868 where: bonds (distance) C4'-P energy: -96.450 bonds (distance) P-C4' energy: -112.385 flat angles C4'-P-C4' energy: -105.895 flat angles P-C4'-P energy: -63.753 tors. eta vs tors. theta energy: -101.899 Dist. restrs. and SS energy: 20.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -2236.123773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.123773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.502981 (E_RNA) where: Base-Base interactions energy: -1566.126 where: short stacking energy: -643.207 Base-Backbone interact. energy: -4.654 local terms energy: -675.722453 where: bonds (distance) C4'-P energy: -115.727 bonds (distance) P-C4' energy: -121.248 flat angles C4'-P-C4' energy: -153.541 flat angles P-C4'-P energy: -108.784 tors. eta vs tors. theta energy: -176.422 Dist. restrs. and SS energy: 10.379 (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: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -2158.087306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.087306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.943112 (E_RNA) where: Base-Base interactions energy: -1525.032 where: short stacking energy: -602.390 Base-Backbone interact. energy: -3.832 local terms energy: -658.079573 where: bonds (distance) C4'-P energy: -119.830 bonds (distance) P-C4' energy: -125.867 flat angles C4'-P-C4' energy: -147.767 flat angles P-C4'-P energy: -91.053 tors. eta vs tors. theta energy: -173.562 Dist. restrs. and SS energy: 28.856 (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: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -2170.350865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.350865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.116403 (E_RNA) where: Base-Base interactions energy: -1536.062 where: short stacking energy: -623.586 Base-Backbone interact. energy: -4.238 local terms energy: -641.816268 where: bonds (distance) C4'-P energy: -117.626 bonds (distance) P-C4' energy: -119.374 flat angles C4'-P-C4' energy: -134.543 flat angles P-C4'-P energy: -90.480 tors. eta vs tors. theta energy: -179.793 Dist. restrs. and SS energy: 11.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -2065.507365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.507365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.428862 (E_RNA) where: Base-Base interactions energy: -1460.019 where: short stacking energy: -595.901 Base-Backbone interact. energy: 0.428 local terms energy: -626.838308 where: bonds (distance) C4'-P energy: -122.127 bonds (distance) P-C4' energy: -105.819 flat angles C4'-P-C4' energy: -145.189 flat angles P-C4'-P energy: -92.494 tors. eta vs tors. theta energy: -161.209 Dist. restrs. and SS energy: 20.921 (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: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1956.317835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.317835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.745190 (E_RNA) where: Base-Base interactions energy: -1357.538 where: short stacking energy: -533.702 Base-Backbone interact. energy: 2.060 local terms energy: -611.267259 where: bonds (distance) C4'-P energy: -104.413 bonds (distance) P-C4' energy: -110.994 flat angles C4'-P-C4' energy: -133.912 flat angles P-C4'-P energy: -96.819 tors. eta vs tors. theta energy: -165.130 Dist. restrs. and SS energy: 10.427 (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: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1913.296332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.296332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.723329 (E_RNA) where: Base-Base interactions energy: -1387.520 where: short stacking energy: -543.730 Base-Backbone interact. energy: 2.580 local terms energy: -539.783330 where: bonds (distance) C4'-P energy: -91.655 bonds (distance) P-C4' energy: -109.920 flat angles C4'-P-C4' energy: -112.996 flat angles P-C4'-P energy: -83.645 tors. eta vs tors. theta energy: -141.566 Dist. restrs. and SS energy: 11.427 (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: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1843.491069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.491069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.450602 (E_RNA) where: Base-Base interactions energy: -1322.279 where: short stacking energy: -533.158 Base-Backbone interact. energy: 1.453 local terms energy: -546.623754 where: bonds (distance) C4'-P energy: -107.697 bonds (distance) P-C4' energy: -103.101 flat angles C4'-P-C4' energy: -121.179 flat angles P-C4'-P energy: -72.318 tors. eta vs tors. theta energy: -142.329 Dist. restrs. and SS energy: 23.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1639.776775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.776775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.021568 (E_RNA) where: Base-Base interactions energy: -1150.975 where: short stacking energy: -455.272 Base-Backbone interact. energy: -3.437 local terms energy: -508.608886 where: bonds (distance) C4'-P energy: -85.161 bonds (distance) P-C4' energy: -103.151 flat angles C4'-P-C4' energy: -127.455 flat angles P-C4'-P energy: -67.555 tors. eta vs tors. theta energy: -125.287 Dist. restrs. and SS energy: 23.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1523.105753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.105753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.140717 (E_RNA) where: Base-Base interactions energy: -1073.890 where: short stacking energy: -420.874 Base-Backbone interact. energy: -3.052 local terms energy: -469.199086 where: bonds (distance) C4'-P energy: -100.170 bonds (distance) P-C4' energy: -87.905 flat angles C4'-P-C4' energy: -100.084 flat angles P-C4'-P energy: -69.362 tors. eta vs tors. theta energy: -111.678 Dist. restrs. and SS energy: 23.035 (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: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1430.398454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.398454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.942810 (E_RNA) where: Base-Base interactions energy: -992.571 where: short stacking energy: -393.212 Base-Backbone interact. energy: -2.897 local terms energy: -466.474855 where: bonds (distance) C4'-P energy: -93.016 bonds (distance) P-C4' energy: -91.775 flat angles C4'-P-C4' energy: -103.302 flat angles P-C4'-P energy: -70.482 tors. eta vs tors. theta energy: -107.900 Dist. restrs. and SS energy: 31.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -2226.276406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.276406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.775531 (E_RNA) where: Base-Base interactions energy: -1556.284 where: short stacking energy: -636.743 Base-Backbone interact. energy: -0.339 local terms energy: -679.153102 where: bonds (distance) C4'-P energy: -129.807 bonds (distance) P-C4' energy: -124.869 flat angles C4'-P-C4' energy: -144.009 flat angles P-C4'-P energy: -96.374 tors. eta vs tors. theta energy: -184.094 Dist. restrs. and SS energy: 9.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -2184.933258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.933258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.419456 (E_RNA) where: Base-Base interactions energy: -1550.217 where: short stacking energy: -612.862 Base-Backbone interact. energy: -2.496 local terms energy: -642.705785 where: bonds (distance) C4'-P energy: -105.295 bonds (distance) P-C4' energy: -115.611 flat angles C4'-P-C4' energy: -144.936 flat angles P-C4'-P energy: -94.861 tors. eta vs tors. theta energy: -182.003 Dist. restrs. and SS energy: 10.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -2169.404273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.404273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.025229 (E_RNA) where: Base-Base interactions energy: -1563.361 where: short stacking energy: -617.281 Base-Backbone interact. energy: -2.844 local terms energy: -632.819810 where: bonds (distance) C4'-P energy: -127.887 bonds (distance) P-C4' energy: -115.348 flat angles C4'-P-C4' energy: -124.376 flat angles P-C4'-P energy: -89.704 tors. eta vs tors. theta energy: -175.505 Dist. restrs. and SS energy: 29.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -2023.083078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.083078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.442721 (E_RNA) where: Base-Base interactions energy: -1421.931 where: short stacking energy: -596.758 Base-Backbone interact. energy: 4.891 local terms energy: -615.402249 where: bonds (distance) C4'-P energy: -126.655 bonds (distance) P-C4' energy: -107.644 flat angles C4'-P-C4' energy: -123.662 flat angles P-C4'-P energy: -86.021 tors. eta vs tors. theta energy: -171.420 Dist. restrs. and SS energy: 9.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -2030.665632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.665632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.905663 (E_RNA) where: Base-Base interactions energy: -1436.005 where: short stacking energy: -579.604 Base-Backbone interact. energy: -3.244 local terms energy: -611.656428 where: bonds (distance) C4'-P energy: -127.493 bonds (distance) P-C4' energy: -110.357 flat angles C4'-P-C4' energy: -124.791 flat angles P-C4'-P energy: -76.032 tors. eta vs tors. theta energy: -172.983 Dist. restrs. and SS energy: 20.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1884.553429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.553429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.716861 (E_RNA) where: Base-Base interactions energy: -1293.542 where: short stacking energy: -535.761 Base-Backbone interact. energy: 1.355 local terms energy: -603.530163 where: bonds (distance) C4'-P energy: -117.560 bonds (distance) P-C4' energy: -123.094 flat angles C4'-P-C4' energy: -124.645 flat angles P-C4'-P energy: -85.599 tors. eta vs tors. theta energy: -152.633 Dist. restrs. and SS energy: 11.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1828.384593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.384593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.516957 (E_RNA) where: Base-Base interactions energy: -1290.697 where: short stacking energy: -531.438 Base-Backbone interact. energy: 3.896 local terms energy: -560.716060 where: bonds (distance) C4'-P energy: -99.027 bonds (distance) P-C4' energy: -114.356 flat angles C4'-P-C4' energy: -134.348 flat angles P-C4'-P energy: -67.507 tors. eta vs tors. theta energy: -145.478 Dist. restrs. and SS energy: 19.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1695.379398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.379398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.657312 (E_RNA) where: Base-Base interactions energy: -1175.434 where: short stacking energy: -462.172 Base-Backbone interact. energy: 0.511 local terms energy: -541.734428 where: bonds (distance) C4'-P energy: -95.701 bonds (distance) P-C4' energy: -116.557 flat angles C4'-P-C4' energy: -132.781 flat angles P-C4'-P energy: -67.361 tors. eta vs tors. theta energy: -129.334 Dist. restrs. and SS energy: 21.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1528.149165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.149165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.622596 (E_RNA) where: Base-Base interactions energy: -1063.745 where: short stacking energy: -475.717 Base-Backbone interact. energy: 0.461 local terms energy: -503.337956 where: bonds (distance) C4'-P energy: -91.697 bonds (distance) P-C4' energy: -96.196 flat angles C4'-P-C4' energy: -116.653 flat angles P-C4'-P energy: -81.285 tors. eta vs tors. theta energy: -117.506 Dist. restrs. and SS energy: 38.473 (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: 407 Temperature: 1.350000 Total energy: -1399.796687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.796687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.036232 (E_RNA) where: Base-Base interactions energy: -965.921 where: short stacking energy: -386.645 Base-Backbone interact. energy: -2.897 local terms energy: -455.218268 where: bonds (distance) C4'-P energy: -105.401 bonds (distance) P-C4' energy: -104.773 flat angles C4'-P-C4' energy: -91.521 flat angles P-C4'-P energy: -52.557 tors. eta vs tors. theta energy: -100.967 Dist. restrs. and SS energy: 24.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -2231.605864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.605864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.337597 (E_RNA) where: Base-Base interactions energy: -1587.287 where: short stacking energy: -657.458 Base-Backbone interact. energy: -1.812 local terms energy: -655.238548 where: bonds (distance) C4'-P energy: -111.787 bonds (distance) P-C4' energy: -124.265 flat angles C4'-P-C4' energy: -145.478 flat angles P-C4'-P energy: -86.044 tors. eta vs tors. theta energy: -187.664 Dist. restrs. and SS energy: 12.732 (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: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -2200.467202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.467202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.318785 (E_RNA) where: Base-Base interactions energy: -1536.873 where: short stacking energy: -643.790 Base-Backbone interact. energy: -3.455 local terms energy: -671.991282 where: bonds (distance) C4'-P energy: -126.754 bonds (distance) P-C4' energy: -131.425 flat angles C4'-P-C4' energy: -149.122 flat angles P-C4'-P energy: -83.548 tors. eta vs tors. theta energy: -181.142 Dist. restrs. and SS energy: 11.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -2136.021277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.021277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.256456 (E_RNA) where: Base-Base interactions energy: -1512.537 where: short stacking energy: -613.689 Base-Backbone interact. energy: -1.567 local terms energy: -654.152354 where: bonds (distance) C4'-P energy: -125.022 bonds (distance) P-C4' energy: -122.777 flat angles C4'-P-C4' energy: -131.937 flat angles P-C4'-P energy: -90.392 tors. eta vs tors. theta energy: -184.025 Dist. restrs. and SS energy: 32.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1986.776455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.776455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.544778 (E_RNA) where: Base-Base interactions energy: -1389.842 where: short stacking energy: -571.301 Base-Backbone interact. energy: -4.656 local terms energy: -604.046669 where: bonds (distance) C4'-P energy: -98.867 bonds (distance) P-C4' energy: -115.465 flat angles C4'-P-C4' energy: -137.754 flat angles P-C4'-P energy: -87.528 tors. eta vs tors. theta energy: -164.433 Dist. restrs. and SS energy: 11.768 (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: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1976.830868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.830868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.684606 (E_RNA) where: Base-Base interactions energy: -1391.456 where: short stacking energy: -538.369 Base-Backbone interact. energy: -2.706 local terms energy: -606.522164 where: bonds (distance) C4'-P energy: -123.283 bonds (distance) P-C4' energy: -103.216 flat angles C4'-P-C4' energy: -134.861 flat angles P-C4'-P energy: -84.366 tors. eta vs tors. theta energy: -160.797 Dist. restrs. and SS energy: 23.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1881.203204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.203204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.311914 (E_RNA) where: Base-Base interactions energy: -1318.444 where: short stacking energy: -531.002 Base-Backbone interact. energy: 1.870 local terms energy: -578.737123 where: bonds (distance) C4'-P energy: -102.200 bonds (distance) P-C4' energy: -120.113 flat angles C4'-P-C4' energy: -124.145 flat angles P-C4'-P energy: -81.825 tors. eta vs tors. theta energy: -150.455 Dist. restrs. and SS energy: 14.109 (S_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: 408 Temperature: 1.200000 Total energy: -1867.810067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.810067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.348810 (E_RNA) where: Base-Base interactions energy: -1339.079 where: short stacking energy: -521.650 Base-Backbone interact. energy: 2.868 local terms energy: -550.138316 where: bonds (distance) C4'-P energy: -96.112 bonds (distance) P-C4' energy: -103.025 flat angles C4'-P-C4' energy: -125.230 flat angles P-C4'-P energy: -76.714 tors. eta vs tors. theta energy: -149.057 Dist. restrs. and SS energy: 18.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1626.107980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.107980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.412134 (E_RNA) where: Base-Base interactions energy: -1117.466 where: short stacking energy: -427.983 Base-Backbone interact. energy: -1.051 local terms energy: -538.895093 where: bonds (distance) C4'-P energy: -89.753 bonds (distance) P-C4' energy: -125.631 flat angles C4'-P-C4' energy: -120.952 flat angles P-C4'-P energy: -77.747 tors. eta vs tors. theta energy: -124.812 Dist. restrs. and SS energy: 31.304 (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: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1543.912311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.912311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.004366 (E_RNA) where: Base-Base interactions energy: -1101.995 where: short stacking energy: -458.639 Base-Backbone interact. energy: -1.966 local terms energy: -466.043365 where: bonds (distance) C4'-P energy: -96.438 bonds (distance) P-C4' energy: -92.390 flat angles C4'-P-C4' energy: -108.288 flat angles P-C4'-P energy: -64.966 tors. eta vs tors. theta energy: -103.960 Dist. restrs. and SS energy: 26.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1392.240547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.240547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.800523 (E_RNA) where: Base-Base interactions energy: -973.902 where: short stacking energy: -373.317 Base-Backbone interact. energy: -2.349 local terms energy: -435.549609 where: bonds (distance) C4'-P energy: -73.688 bonds (distance) P-C4' energy: -111.148 flat angles C4'-P-C4' energy: -103.382 flat angles P-C4'-P energy: -54.696 tors. eta vs tors. theta energy: -92.636 Dist. restrs. and SS energy: 19.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -2208.718643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.718643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.238918 (E_RNA) where: Base-Base interactions energy: -1535.320 where: short stacking energy: -637.740 Base-Backbone interact. energy: -2.319 local terms energy: -682.600045 where: bonds (distance) C4'-P energy: -125.291 bonds (distance) P-C4' energy: -129.879 flat angles C4'-P-C4' energy: -149.645 flat angles P-C4'-P energy: -96.793 tors. eta vs tors. theta energy: -180.991 Dist. restrs. and SS energy: 11.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -2195.294996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.294996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.711632 (E_RNA) where: Base-Base interactions energy: -1559.681 where: short stacking energy: -623.885 Base-Backbone interact. energy: -4.158 local terms energy: -643.872682 where: bonds (distance) C4'-P energy: -109.098 bonds (distance) P-C4' energy: -121.188 flat angles C4'-P-C4' energy: -143.319 flat angles P-C4'-P energy: -90.923 tors. eta vs tors. theta energy: -179.344 Dist. restrs. and SS energy: 12.417 (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: 409 Temperature: 1.000000 Total energy: -2108.698238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.698238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.542371 (E_RNA) where: Base-Base interactions energy: -1477.054 where: short stacking energy: -593.351 Base-Backbone interact. energy: -1.317 local terms energy: -660.171646 where: bonds (distance) C4'-P energy: -131.944 bonds (distance) P-C4' energy: -117.276 flat angles C4'-P-C4' energy: -145.820 flat angles P-C4'-P energy: -84.207 tors. eta vs tors. theta energy: -180.926 Dist. restrs. and SS energy: 29.844 (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: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -2045.430775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.430775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.765302 (E_RNA) where: Base-Base interactions energy: -1460.959 where: short stacking energy: -568.783 Base-Backbone interact. energy: -2.752 local terms energy: -603.053935 where: bonds (distance) C4'-P energy: -118.439 bonds (distance) P-C4' energy: -109.834 flat angles C4'-P-C4' energy: -129.172 flat angles P-C4'-P energy: -73.069 tors. eta vs tors. theta energy: -172.540 Dist. restrs. and SS energy: 21.335 (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: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1917.828532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.828532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.622302 (E_RNA) where: Base-Base interactions energy: -1331.258 where: short stacking energy: -537.740 Base-Backbone interact. energy: -2.861 local terms energy: -596.503020 where: bonds (distance) C4'-P energy: -105.198 bonds (distance) P-C4' energy: -108.555 flat angles C4'-P-C4' energy: -132.511 flat angles P-C4'-P energy: -85.754 tors. eta vs tors. theta energy: -164.485 Dist. restrs. and SS energy: 12.794 (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: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1871.981173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.981173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.486902 (E_RNA) where: Base-Base interactions energy: -1311.611 where: short stacking energy: -541.370 Base-Backbone interact. energy: 4.173 local terms energy: -580.049294 where: bonds (distance) C4'-P energy: -92.319 bonds (distance) P-C4' energy: -108.270 flat angles C4'-P-C4' energy: -144.213 flat angles P-C4'-P energy: -80.912 tors. eta vs tors. theta energy: -154.336 Dist. restrs. and SS energy: 15.506 (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: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1790.300567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.300567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.984314 (E_RNA) where: Base-Base interactions energy: -1245.906 where: short stacking energy: -495.941 Base-Backbone interact. energy: -0.710 local terms energy: -561.368726 where: bonds (distance) C4'-P energy: -115.098 bonds (distance) P-C4' energy: -95.229 flat angles C4'-P-C4' energy: -125.370 flat angles P-C4'-P energy: -82.315 tors. eta vs tors. theta energy: -143.357 Dist. restrs. and SS energy: 17.684 (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: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1663.163463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.163463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.448853 (E_RNA) where: Base-Base interactions energy: -1139.228 where: short stacking energy: -455.128 Base-Backbone interact. energy: 0.243 local terms energy: -546.463347 where: bonds (distance) C4'-P energy: -95.432 bonds (distance) P-C4' energy: -123.185 flat angles C4'-P-C4' energy: -130.007 flat angles P-C4'-P energy: -66.922 tors. eta vs tors. theta energy: -130.917 Dist. restrs. and SS energy: 22.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1529.265612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.265612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.889375 (E_RNA) where: Base-Base interactions energy: -1069.495 where: short stacking energy: -439.583 Base-Backbone interact. energy: 1.404 local terms energy: -491.799186 where: bonds (distance) C4'-P energy: -105.031 bonds (distance) P-C4' energy: -105.342 flat angles C4'-P-C4' energy: -103.315 flat angles P-C4'-P energy: -65.953 tors. eta vs tors. theta energy: -112.158 Dist. restrs. and SS energy: 30.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1389.379835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.379835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.476513 (E_RNA) where: Base-Base interactions energy: -967.815 where: short stacking energy: -394.186 Base-Backbone interact. energy: -3.060 local terms energy: -454.600842 where: bonds (distance) C4'-P energy: -87.336 bonds (distance) P-C4' energy: -119.017 flat angles C4'-P-C4' energy: -97.846 flat angles P-C4'-P energy: -47.969 tors. eta vs tors. theta energy: -102.434 Dist. restrs. and SS energy: 36.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -2217.669701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.669701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.506372 (E_RNA) where: Base-Base interactions energy: -1589.879 where: short stacking energy: -627.036 Base-Backbone interact. energy: -1.946 local terms energy: -636.681941 where: bonds (distance) C4'-P energy: -123.167 bonds (distance) P-C4' energy: -112.238 flat angles C4'-P-C4' energy: -136.318 flat angles P-C4'-P energy: -85.212 tors. eta vs tors. theta energy: -179.747 Dist. restrs. and SS energy: 10.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -2193.624412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.624412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.733144 (E_RNA) where: Base-Base interactions energy: -1555.813 where: short stacking energy: -599.950 Base-Backbone interact. energy: 0.414 local terms energy: -646.333646 where: bonds (distance) C4'-P energy: -136.601 bonds (distance) P-C4' energy: -117.019 flat angles C4'-P-C4' energy: -139.488 flat angles P-C4'-P energy: -85.967 tors. eta vs tors. theta energy: -167.259 Dist. restrs. and SS energy: 8.109 (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: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -2178.737832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.737832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.983313 (E_RNA) where: Base-Base interactions energy: -1562.876 where: short stacking energy: -636.233 Base-Backbone interact. energy: 0.185 local terms energy: -646.291670 where: bonds (distance) C4'-P energy: -124.216 bonds (distance) P-C4' energy: -120.518 flat angles C4'-P-C4' energy: -132.849 flat angles P-C4'-P energy: -83.275 tors. eta vs tors. theta energy: -185.434 Dist. restrs. and SS energy: 30.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -2041.505327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.505327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.261763 (E_RNA) where: Base-Base interactions energy: -1440.965 where: short stacking energy: -565.445 Base-Backbone interact. energy: 2.070 local terms energy: -623.367504 where: bonds (distance) C4'-P energy: -95.435 bonds (distance) P-C4' energy: -128.013 flat angles C4'-P-C4' energy: -134.296 flat angles P-C4'-P energy: -101.188 tors. eta vs tors. theta energy: -164.434 Dist. restrs. and SS energy: 20.756 (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: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1974.552919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.552919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.988921 (E_RNA) where: Base-Base interactions energy: -1387.489 where: short stacking energy: -569.419 Base-Backbone interact. energy: -3.615 local terms energy: -596.885652 where: bonds (distance) C4'-P energy: -110.220 bonds (distance) P-C4' energy: -103.236 flat angles C4'-P-C4' energy: -130.976 flat angles P-C4'-P energy: -84.412 tors. eta vs tors. theta energy: -168.041 Dist. restrs. and SS energy: 13.436 (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: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1882.231406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.231406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.088322 (E_RNA) where: Base-Base interactions energy: -1327.990 where: short stacking energy: -525.017 Base-Backbone interact. energy: -0.244 local terms energy: -570.854082 where: bonds (distance) C4'-P energy: -111.165 bonds (distance) P-C4' energy: -107.313 flat angles C4'-P-C4' energy: -119.226 flat angles P-C4'-P energy: -81.750 tors. eta vs tors. theta energy: -151.400 Dist. restrs. and SS energy: 16.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1768.846661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.846661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.007336 (E_RNA) where: Base-Base interactions energy: -1237.251 where: short stacking energy: -489.214 Base-Backbone interact. energy: -0.013 local terms energy: -548.743273 where: bonds (distance) C4'-P energy: -98.515 bonds (distance) P-C4' energy: -114.747 flat angles C4'-P-C4' energy: -128.531 flat angles P-C4'-P energy: -73.883 tors. eta vs tors. theta energy: -133.067 Dist. restrs. and SS energy: 17.161 (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: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1641.252369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.252369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.081133 (E_RNA) where: Base-Base interactions energy: -1169.408 where: short stacking energy: -460.149 Base-Backbone interact. energy: 1.444 local terms energy: -487.117277 where: bonds (distance) C4'-P energy: -93.757 bonds (distance) P-C4' energy: -114.204 flat angles C4'-P-C4' energy: -98.357 flat angles P-C4'-P energy: -71.566 tors. eta vs tors. theta energy: -109.234 Dist. restrs. and SS energy: 13.829 (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: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1540.495780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.495780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.255449 (E_RNA) where: Base-Base interactions energy: -1101.616 where: short stacking energy: -425.231 Base-Backbone interact. energy: 3.331 local terms energy: -470.971274 where: bonds (distance) C4'-P energy: -88.620 bonds (distance) P-C4' energy: -107.974 flat angles C4'-P-C4' energy: -108.691 flat angles P-C4'-P energy: -61.637 tors. eta vs tors. theta energy: -104.049 Dist. restrs. and SS energy: 28.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1397.691822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.691822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.597951 (E_RNA) where: Base-Base interactions energy: -952.328 where: short stacking energy: -394.193 Base-Backbone interact. energy: -0.044 local terms energy: -477.226495 where: bonds (distance) C4'-P energy: -85.586 bonds (distance) P-C4' energy: -99.283 flat angles C4'-P-C4' energy: -105.968 flat angles P-C4'-P energy: -75.421 tors. eta vs tors. theta energy: -110.969 Dist. restrs. and SS energy: 31.906 (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: 411 Temperature: 0.900000 Total energy: -2223.076228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.076228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.904670 (E_RNA) where: Base-Base interactions energy: -1557.554 where: short stacking energy: -641.739 Base-Backbone interact. energy: -1.424 local terms energy: -675.926531 where: bonds (distance) C4'-P energy: -113.316 bonds (distance) P-C4' energy: -135.360 flat angles C4'-P-C4' energy: -142.379 flat angles P-C4'-P energy: -101.102 tors. eta vs tors. theta energy: -183.770 Dist. restrs. and SS energy: 11.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -2220.371787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.371787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.850875 (E_RNA) where: Base-Base interactions energy: -1566.967 where: short stacking energy: -660.611 Base-Backbone interact. energy: -2.843 local terms energy: -685.040848 where: bonds (distance) C4'-P energy: -115.880 bonds (distance) P-C4' energy: -123.147 flat angles C4'-P-C4' energy: -146.121 flat angles P-C4'-P energy: -109.716 tors. eta vs tors. theta energy: -190.177 Dist. restrs. and SS energy: 34.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -2175.036566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.036566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.512804 (E_RNA) where: Base-Base interactions energy: -1534.516 where: short stacking energy: -629.649 Base-Backbone interact. energy: 0.776 local terms energy: -651.772716 where: bonds (distance) C4'-P energy: -122.913 bonds (distance) P-C4' energy: -133.234 flat angles C4'-P-C4' energy: -131.800 flat angles P-C4'-P energy: -91.904 tors. eta vs tors. theta energy: -171.921 Dist. restrs. and SS energy: 10.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -2029.844083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.844083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.915913 (E_RNA) where: Base-Base interactions energy: -1434.331 where: short stacking energy: -566.393 Base-Backbone interact. energy: 0.230 local terms energy: -618.814763 where: bonds (distance) C4'-P energy: -121.955 bonds (distance) P-C4' energy: -119.044 flat angles C4'-P-C4' energy: -135.436 flat angles P-C4'-P energy: -84.882 tors. eta vs tors. theta energy: -157.497 Dist. restrs. and SS energy: 23.072 (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: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1921.909837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.909837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.319941 (E_RNA) where: Base-Base interactions energy: -1350.860 where: short stacking energy: -540.552 Base-Backbone interact. energy: -1.498 local terms energy: -583.961662 where: bonds (distance) C4'-P energy: -114.279 bonds (distance) P-C4' energy: -114.053 flat angles C4'-P-C4' energy: -124.148 flat angles P-C4'-P energy: -84.301 tors. eta vs tors. theta energy: -147.181 Dist. restrs. and SS energy: 14.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1880.638205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.638205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.117014 (E_RNA) where: Base-Base interactions energy: -1332.843 where: short stacking energy: -516.508 Base-Backbone interact. energy: -0.431 local terms energy: -563.843446 where: bonds (distance) C4'-P energy: -114.147 bonds (distance) P-C4' energy: -98.206 flat angles C4'-P-C4' energy: -122.577 flat angles P-C4'-P energy: -72.726 tors. eta vs tors. theta energy: -156.188 Dist. restrs. and SS energy: 16.479 (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: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1767.919402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.919402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.138597 (E_RNA) where: Base-Base interactions energy: -1246.107 where: short stacking energy: -511.401 Base-Backbone interact. energy: 0.596 local terms energy: -533.627613 where: bonds (distance) C4'-P energy: -90.313 bonds (distance) P-C4' energy: -106.511 flat angles C4'-P-C4' energy: -119.156 flat angles P-C4'-P energy: -89.715 tors. eta vs tors. theta energy: -127.933 Dist. restrs. and SS energy: 11.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1654.462729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.462729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.784101 (E_RNA) where: Base-Base interactions energy: -1166.170 where: short stacking energy: -452.659 Base-Backbone interact. energy: -2.255 local terms energy: -505.359039 where: bonds (distance) C4'-P energy: -108.738 bonds (distance) P-C4' energy: -106.117 flat angles C4'-P-C4' energy: -110.846 flat angles P-C4'-P energy: -61.841 tors. eta vs tors. theta energy: -117.816 Dist. restrs. and SS energy: 19.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1530.030369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.030369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.153344 (E_RNA) where: Base-Base interactions energy: -1059.591 where: short stacking energy: -439.556 Base-Backbone interact. energy: 1.370 local terms energy: -494.932519 where: bonds (distance) C4'-P energy: -106.273 bonds (distance) P-C4' energy: -106.333 flat angles C4'-P-C4' energy: -103.752 flat angles P-C4'-P energy: -66.841 tors. eta vs tors. theta energy: -111.735 Dist. restrs. and SS energy: 23.123 (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: 411 Temperature: 1.350000 Total energy: -1439.289960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.289960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.787941 (E_RNA) where: Base-Base interactions energy: -1010.082 where: short stacking energy: -410.122 Base-Backbone interact. energy: -2.295 local terms energy: -458.410920 where: bonds (distance) C4'-P energy: -89.781 bonds (distance) P-C4' energy: -115.222 flat angles C4'-P-C4' energy: -89.098 flat angles P-C4'-P energy: -56.248 tors. eta vs tors. theta energy: -108.062 Dist. restrs. and SS energy: 31.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -2236.383617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.383617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.164544 (E_RNA) where: Base-Base interactions energy: -1565.618 where: short stacking energy: -641.995 Base-Backbone interact. energy: -3.232 local terms energy: -677.313873 where: bonds (distance) C4'-P energy: -129.462 bonds (distance) P-C4' energy: -114.838 flat angles C4'-P-C4' energy: -149.878 flat angles P-C4'-P energy: -96.839 tors. eta vs tors. theta energy: -186.297 Dist. restrs. and SS energy: 9.781 (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: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -2182.133719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.133719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.740209 (E_RNA) where: Base-Base interactions energy: -1558.955 where: short stacking energy: -646.958 Base-Backbone interact. energy: -3.669 local terms energy: -658.116966 where: bonds (distance) C4'-P energy: -124.056 bonds (distance) P-C4' energy: -100.518 flat angles C4'-P-C4' energy: -153.156 flat angles P-C4'-P energy: -95.080 tors. eta vs tors. theta energy: -185.306 Dist. restrs. and SS energy: 38.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -2142.299000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.299000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.069601 (E_RNA) where: Base-Base interactions energy: -1516.441 where: short stacking energy: -610.430 Base-Backbone interact. energy: 3.455 local terms energy: -641.083650 where: bonds (distance) C4'-P energy: -118.128 bonds (distance) P-C4' energy: -132.203 flat angles C4'-P-C4' energy: -135.857 flat angles P-C4'-P energy: -84.178 tors. eta vs tors. theta energy: -170.718 Dist. restrs. and SS energy: 11.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -2021.843933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.843933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.512417 (E_RNA) where: Base-Base interactions energy: -1457.383 where: short stacking energy: -557.943 Base-Backbone interact. energy: 0.643 local terms energy: -584.771857 where: bonds (distance) C4'-P energy: -116.499 bonds (distance) P-C4' energy: -85.108 flat angles C4'-P-C4' energy: -134.745 flat angles P-C4'-P energy: -90.280 tors. eta vs tors. theta energy: -158.140 Dist. restrs. and SS energy: 19.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1947.432532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.432532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.309686 (E_RNA) where: Base-Base interactions energy: -1360.855 where: short stacking energy: -577.816 Base-Backbone interact. energy: 1.705 local terms energy: -601.159228 where: bonds (distance) C4'-P energy: -108.876 bonds (distance) P-C4' energy: -113.235 flat angles C4'-P-C4' energy: -127.374 flat angles P-C4'-P energy: -84.271 tors. eta vs tors. theta energy: -167.404 Dist. restrs. and SS energy: 12.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1910.130838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.130838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.476616 (E_RNA) where: Base-Base interactions energy: -1357.482 where: short stacking energy: -546.456 Base-Backbone interact. energy: 0.342 local terms energy: -570.336199 where: bonds (distance) C4'-P energy: -108.265 bonds (distance) P-C4' energy: -104.540 flat angles C4'-P-C4' energy: -121.570 flat angles P-C4'-P energy: -69.747 tors. eta vs tors. theta energy: -166.215 Dist. restrs. and SS energy: 17.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1767.391452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.391452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.782608 (E_RNA) where: Base-Base interactions energy: -1244.047 where: short stacking energy: -522.639 Base-Backbone interact. energy: -1.741 local terms energy: -537.994465 where: bonds (distance) C4'-P energy: -107.071 bonds (distance) P-C4' energy: -105.018 flat angles C4'-P-C4' energy: -114.760 flat angles P-C4'-P energy: -65.793 tors. eta vs tors. theta energy: -145.351 Dist. restrs. and SS energy: 16.391 (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: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1701.326307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.326307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.854320 (E_RNA) where: Base-Base interactions energy: -1219.258 where: short stacking energy: -487.121 Base-Backbone interact. energy: -2.479 local terms energy: -504.117377 where: bonds (distance) C4'-P energy: -93.274 bonds (distance) P-C4' energy: -103.310 flat angles C4'-P-C4' energy: -109.739 flat angles P-C4'-P energy: -71.201 tors. eta vs tors. theta energy: -126.594 Dist. restrs. and SS energy: 24.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1587.387127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.387127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.116713 (E_RNA) where: Base-Base interactions energy: -1109.861 where: short stacking energy: -445.351 Base-Backbone interact. energy: 4.100 local terms energy: -508.355795 where: bonds (distance) C4'-P energy: -97.985 bonds (distance) P-C4' energy: -94.605 flat angles C4'-P-C4' energy: -126.260 flat angles P-C4'-P energy: -68.534 tors. eta vs tors. theta energy: -120.972 Dist. restrs. and SS energy: 26.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1444.428911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.428911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.699623 (E_RNA) where: Base-Base interactions energy: -1027.019 where: short stacking energy: -416.592 Base-Backbone interact. energy: -2.267 local terms energy: -449.413407 where: bonds (distance) C4'-P energy: -104.450 bonds (distance) P-C4' energy: -66.249 flat angles C4'-P-C4' energy: -99.101 flat angles P-C4'-P energy: -72.311 tors. eta vs tors. theta energy: -107.303 Dist. restrs. and SS energy: 34.271 (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: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -2221.141746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.141746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.284191 (E_RNA) where: Base-Base interactions energy: -1567.867 where: short stacking energy: -635.347 Base-Backbone interact. energy: -4.443 local terms energy: -659.974154 where: bonds (distance) C4'-P energy: -131.904 bonds (distance) P-C4' energy: -108.204 flat angles C4'-P-C4' energy: -149.685 flat angles P-C4'-P energy: -87.385 tors. eta vs tors. theta energy: -182.797 Dist. restrs. and SS energy: 11.142 (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: 413 Temperature: 0.950000 Total energy: -2206.422809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.422809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.398018 (E_RNA) where: Base-Base interactions energy: -1572.615 where: short stacking energy: -649.362 Base-Backbone interact. energy: -1.078 local terms energy: -662.705852 where: bonds (distance) C4'-P energy: -118.415 bonds (distance) P-C4' energy: -115.701 flat angles C4'-P-C4' energy: -141.203 flat angles P-C4'-P energy: -88.252 tors. eta vs tors. theta energy: -199.135 Dist. restrs. and SS energy: 29.975 (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: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -2148.742699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.742699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.488588 (E_RNA) where: Base-Base interactions energy: -1548.992 where: short stacking energy: -622.622 Base-Backbone interact. energy: -2.502 local terms energy: -607.994636 where: bonds (distance) C4'-P energy: -107.655 bonds (distance) P-C4' energy: -103.746 flat angles C4'-P-C4' energy: -134.289 flat angles P-C4'-P energy: -84.126 tors. eta vs tors. theta energy: -178.179 Dist. restrs. and SS energy: 10.746 (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: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -2034.328704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.328704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.176320 (E_RNA) where: Base-Base interactions energy: -1476.720 where: short stacking energy: -587.858 Base-Backbone interact. energy: -0.191 local terms energy: -578.265034 where: bonds (distance) C4'-P energy: -99.273 bonds (distance) P-C4' energy: -107.703 flat angles C4'-P-C4' energy: -120.051 flat angles P-C4'-P energy: -86.478 tors. eta vs tors. theta energy: -164.759 Dist. restrs. and SS energy: 20.848 (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: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1912.042224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.042224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.396545 (E_RNA) where: Base-Base interactions energy: -1320.800 where: short stacking energy: -537.704 Base-Backbone interact. energy: -2.442 local terms energy: -609.155356 where: bonds (distance) C4'-P energy: -113.883 bonds (distance) P-C4' energy: -113.271 flat angles C4'-P-C4' energy: -133.179 flat angles P-C4'-P energy: -92.500 tors. eta vs tors. theta energy: -156.322 Dist. restrs. and SS energy: 20.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1919.971981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.971981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.041506 (E_RNA) where: Base-Base interactions energy: -1362.925 where: short stacking energy: -533.760 Base-Backbone interact. energy: 1.643 local terms energy: -576.759900 where: bonds (distance) C4'-P energy: -96.311 bonds (distance) P-C4' energy: -118.084 flat angles C4'-P-C4' energy: -128.368 flat angles P-C4'-P energy: -84.940 tors. eta vs tors. theta energy: -149.057 Dist. restrs. and SS energy: 18.070 (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: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1809.972488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.972488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.329870 (E_RNA) where: Base-Base interactions energy: -1256.840 where: short stacking energy: -533.525 Base-Backbone interact. energy: -3.344 local terms energy: -569.146179 where: bonds (distance) C4'-P energy: -118.548 bonds (distance) P-C4' energy: -108.735 flat angles C4'-P-C4' energy: -119.759 flat angles P-C4'-P energy: -74.501 tors. eta vs tors. theta energy: -147.604 Dist. restrs. and SS energy: 19.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1648.216416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.216416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.769743 (E_RNA) where: Base-Base interactions energy: -1154.318 where: short stacking energy: -476.302 Base-Backbone interact. energy: -5.441 local terms energy: -515.010676 where: bonds (distance) C4'-P energy: -88.543 bonds (distance) P-C4' energy: -99.204 flat angles C4'-P-C4' energy: -123.129 flat angles P-C4'-P energy: -66.206 tors. eta vs tors. theta energy: -137.928 Dist. restrs. and SS energy: 26.553 (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: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1574.942297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.942297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.060889 (E_RNA) where: Base-Base interactions energy: -1102.013 where: short stacking energy: -448.512 Base-Backbone interact. energy: -3.947 local terms energy: -497.100790 where: bonds (distance) C4'-P energy: -89.423 bonds (distance) P-C4' energy: -114.212 flat angles C4'-P-C4' energy: -106.363 flat angles P-C4'-P energy: -70.277 tors. eta vs tors. theta energy: -116.826 Dist. restrs. and SS energy: 28.119 (S_DIST_RNA) chem. 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: -1461.146543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.146543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.154265 (E_RNA) where: Base-Base interactions energy: -1024.437 where: short stacking energy: -428.673 Base-Backbone interact. energy: 3.265 local terms energy: -452.983000 where: bonds (distance) C4'-P energy: -109.214 bonds (distance) P-C4' energy: -81.865 flat angles C4'-P-C4' energy: -100.998 flat angles P-C4'-P energy: -39.746 tors. eta vs tors. theta energy: -121.160 Dist. restrs. and SS energy: 13.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -2259.117067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.117067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.779983 (E_RNA) where: Base-Base interactions energy: -1602.817 where: short stacking energy: -660.366 Base-Backbone interact. energy: -1.894 local terms energy: -683.068806 where: bonds (distance) C4'-P energy: -120.711 bonds (distance) P-C4' energy: -121.988 flat angles C4'-P-C4' energy: -141.636 flat angles P-C4'-P energy: -102.838 tors. eta vs tors. theta energy: -195.895 Dist. restrs. and SS energy: 28.663 (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: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -2154.321034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.321034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.841625 (E_RNA) where: Base-Base interactions energy: -1530.349 where: short stacking energy: -618.332 Base-Backbone interact. energy: 4.816 local terms energy: -639.308193 where: bonds (distance) C4'-P energy: -117.409 bonds (distance) P-C4' energy: -110.844 flat angles C4'-P-C4' energy: -130.758 flat angles P-C4'-P energy: -104.656 tors. eta vs tors. theta energy: -175.641 Dist. restrs. and SS energy: 10.521 (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: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -2132.316784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.316784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.589824 (E_RNA) where: Base-Base interactions energy: -1533.505 where: short stacking energy: -616.363 Base-Backbone interact. energy: 1.698 local terms energy: -613.782590 where: bonds (distance) C4'-P energy: -109.653 bonds (distance) P-C4' energy: -114.548 flat angles C4'-P-C4' energy: -131.585 flat angles P-C4'-P energy: -79.711 tors. eta vs tors. theta energy: -178.285 Dist. restrs. and SS energy: 13.273 (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: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -2054.361308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.361308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.070741 (E_RNA) where: Base-Base interactions energy: -1466.443 where: short stacking energy: -573.544 Base-Backbone interact. energy: -4.695 local terms energy: -603.932645 where: bonds (distance) C4'-P energy: -115.139 bonds (distance) P-C4' energy: -109.255 flat angles C4'-P-C4' energy: -131.899 flat angles P-C4'-P energy: -77.825 tors. eta vs tors. theta energy: -169.815 Dist. restrs. and SS energy: 20.709 (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: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1967.546537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.546537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.880892 (E_RNA) where: Base-Base interactions energy: -1420.666 where: short stacking energy: -541.403 Base-Backbone interact. energy: -3.601 local terms energy: -558.614220 where: bonds (distance) C4'-P energy: -96.639 bonds (distance) P-C4' energy: -116.391 flat angles C4'-P-C4' energy: -112.534 flat angles P-C4'-P energy: -82.006 tors. eta vs tors. theta energy: -151.045 Dist. restrs. and SS energy: 15.334 (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: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1880.328349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.328349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.777707 (E_RNA) where: Base-Base interactions energy: -1305.948 where: short stacking energy: -526.150 Base-Backbone interact. energy: -2.211 local terms energy: -585.618222 where: bonds (distance) C4'-P energy: -98.802 bonds (distance) P-C4' energy: -112.738 flat angles C4'-P-C4' energy: -127.176 flat angles P-C4'-P energy: -84.409 tors. eta vs tors. theta energy: -162.494 Dist. restrs. and SS energy: 13.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1798.078476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.078476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.275803 (E_RNA) where: Base-Base interactions energy: -1268.861 where: short stacking energy: -481.374 Base-Backbone interact. energy: 1.869 local terms energy: -548.284302 where: bonds (distance) C4'-P energy: -102.239 bonds (distance) P-C4' energy: -110.016 flat angles C4'-P-C4' energy: -116.716 flat angles P-C4'-P energy: -79.670 tors. eta vs tors. theta energy: -139.643 Dist. restrs. and SS energy: 17.197 (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: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1579.907252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.907252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.045390 (E_RNA) where: Base-Base interactions energy: -1102.396 where: short stacking energy: -463.768 Base-Backbone interact. energy: -3.219 local terms energy: -512.430304 where: bonds (distance) C4'-P energy: -96.386 bonds (distance) P-C4' energy: -106.602 flat angles C4'-P-C4' energy: -114.692 flat angles P-C4'-P energy: -60.928 tors. eta vs tors. theta energy: -133.822 Dist. restrs. and SS energy: 38.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1610.699773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.699773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.249825 (E_RNA) where: Base-Base interactions energy: -1133.512 where: short stacking energy: -438.216 Base-Backbone interact. energy: -4.326 local terms energy: -502.411826 where: bonds (distance) C4'-P energy: -102.974 bonds (distance) P-C4' energy: -96.496 flat angles C4'-P-C4' energy: -113.161 flat angles P-C4'-P energy: -69.796 tors. eta vs tors. theta energy: -119.984 Dist. restrs. and SS energy: 29.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1512.342906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.342906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.518674 (E_RNA) where: Base-Base interactions energy: -1088.723 where: short stacking energy: -411.408 Base-Backbone interact. energy: 5.745 local terms energy: -448.541464 where: bonds (distance) C4'-P energy: -88.536 bonds (distance) P-C4' energy: -81.606 flat angles C4'-P-C4' energy: -106.062 flat angles P-C4'-P energy: -58.365 tors. eta vs tors. theta energy: -113.972 Dist. restrs. and SS energy: 19.176 (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: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -2248.546189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.546189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.789439 (E_RNA) where: Base-Base interactions energy: -1596.946 where: short stacking energy: -670.914 Base-Backbone interact. energy: -1.661 local terms energy: -678.182364 where: bonds (distance) C4'-P energy: -109.961 bonds (distance) P-C4' energy: -126.018 flat angles C4'-P-C4' energy: -149.209 flat angles P-C4'-P energy: -94.592 tors. eta vs tors. theta energy: -198.403 Dist. restrs. and SS energy: 28.243 (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: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -2169.328711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.328711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.609368 (E_RNA) where: Base-Base interactions energy: -1529.700 where: short stacking energy: -628.459 Base-Backbone interact. energy: -2.528 local terms energy: -645.380811 where: bonds (distance) C4'-P energy: -119.271 bonds (distance) P-C4' energy: -122.421 flat angles C4'-P-C4' energy: -142.022 flat angles P-C4'-P energy: -80.288 tors. eta vs tors. theta energy: -181.379 Dist. restrs. and SS energy: 8.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -2163.237885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.237885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.295843 (E_RNA) where: Base-Base interactions energy: -1519.409 where: short stacking energy: -622.903 Base-Backbone interact. energy: -3.519 local terms energy: -652.367456 where: bonds (distance) C4'-P energy: -121.486 bonds (distance) P-C4' energy: -116.126 flat angles C4'-P-C4' energy: -137.355 flat angles P-C4'-P energy: -102.441 tors. eta vs tors. theta energy: -174.960 Dist. restrs. and SS energy: 12.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -2042.799828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.799828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.509570 (E_RNA) where: Base-Base interactions energy: -1454.623 where: short stacking energy: -561.273 Base-Backbone interact. energy: -3.697 local terms energy: -605.189348 where: bonds (distance) C4'-P energy: -100.881 bonds (distance) P-C4' energy: -132.152 flat angles C4'-P-C4' energy: -126.609 flat angles P-C4'-P energy: -79.050 tors. eta vs tors. theta energy: -166.498 Dist. restrs. and SS energy: 20.710 (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: 415 Temperature: 1.100000 Total energy: -1997.156276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.156276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.298701 (E_RNA) where: Base-Base interactions energy: -1424.462 where: short stacking energy: -564.011 Base-Backbone interact. energy: 6.345 local terms energy: -600.181682 where: bonds (distance) C4'-P energy: -124.496 bonds (distance) P-C4' energy: -119.005 flat angles C4'-P-C4' energy: -123.686 flat angles P-C4'-P energy: -82.735 tors. eta vs tors. theta energy: -150.258 Dist. restrs. and SS energy: 21.142 (S_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: 415 Temperature: 1.150000 Total energy: -1881.136700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.136700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.239138 (E_RNA) where: Base-Base interactions energy: -1321.290 where: short stacking energy: -534.763 Base-Backbone interact. energy: -3.309 local terms energy: -571.639154 where: bonds (distance) C4'-P energy: -90.849 bonds (distance) P-C4' energy: -104.631 flat angles C4'-P-C4' energy: -137.642 flat angles P-C4'-P energy: -80.635 tors. eta vs tors. theta energy: -157.882 Dist. restrs. and SS energy: 15.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1840.459356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.459356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.235066 (E_RNA) where: Base-Base interactions energy: -1306.903 where: short stacking energy: -514.041 Base-Backbone interact. energy: 1.158 local terms energy: -555.490047 where: bonds (distance) C4'-P energy: -98.937 bonds (distance) P-C4' energy: -104.354 flat angles C4'-P-C4' energy: -129.727 flat angles P-C4'-P energy: -84.997 tors. eta vs tors. theta energy: -137.475 Dist. restrs. and SS energy: 20.776 (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: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1645.426459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.426459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.140134 (E_RNA) where: Base-Base interactions energy: -1138.361 where: short stacking energy: -448.227 Base-Backbone interact. energy: 0.246 local terms energy: -532.024968 where: bonds (distance) C4'-P energy: -106.968 bonds (distance) P-C4' energy: -111.646 flat angles C4'-P-C4' energy: -125.605 flat angles P-C4'-P energy: -70.242 tors. eta vs tors. theta energy: -117.563 Dist. restrs. and SS energy: 24.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1502.600989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.600989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.961703 (E_RNA) where: Base-Base interactions energy: -1076.503 where: short stacking energy: -455.227 Base-Backbone interact. energy: 1.659 local terms energy: -453.117468 where: bonds (distance) C4'-P energy: -81.541 bonds (distance) P-C4' energy: -87.449 flat angles C4'-P-C4' energy: -108.587 flat angles P-C4'-P energy: -61.036 tors. eta vs tors. theta energy: -114.505 Dist. restrs. and SS energy: 25.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1477.564848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.564848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.066257 (E_RNA) where: Base-Base interactions energy: -1062.295 where: short stacking energy: -429.446 Base-Backbone interact. energy: 1.583 local terms energy: -454.354652 where: bonds (distance) C4'-P energy: -81.380 bonds (distance) P-C4' energy: -111.717 flat angles C4'-P-C4' energy: -102.976 flat angles P-C4'-P energy: -51.368 tors. eta vs tors. theta energy: -106.915 Dist. restrs. and SS energy: 37.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -2211.811107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.811107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.528003 (E_RNA) where: Base-Base interactions energy: -1540.794 where: short stacking energy: -601.435 Base-Backbone interact. energy: -4.924 local terms energy: -676.810840 where: bonds (distance) C4'-P energy: -122.946 bonds (distance) P-C4' energy: -141.849 flat angles C4'-P-C4' energy: -158.447 flat angles P-C4'-P energy: -87.944 tors. eta vs tors. theta energy: -165.624 Dist. restrs. and SS energy: 10.717 (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: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -2209.533875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.533875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.476659 (E_RNA) where: Base-Base interactions energy: -1559.369 where: short stacking energy: -636.226 Base-Backbone interact. energy: -6.033 local terms energy: -671.075002 where: bonds (distance) C4'-P energy: -121.600 bonds (distance) P-C4' energy: -119.002 flat angles C4'-P-C4' energy: -135.947 flat angles P-C4'-P energy: -101.176 tors. eta vs tors. theta energy: -193.350 Dist. restrs. and SS energy: 26.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -2171.716212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.716212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.353358 (E_RNA) where: Base-Base interactions energy: -1528.616 where: short stacking energy: -618.334 Base-Backbone interact. energy: -1.685 local terms energy: -652.052081 where: bonds (distance) C4'-P energy: -123.877 bonds (distance) P-C4' energy: -126.467 flat angles C4'-P-C4' energy: -131.210 flat angles P-C4'-P energy: -91.689 tors. eta vs tors. theta energy: -178.810 Dist. restrs. and SS energy: 10.637 (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: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -2043.914314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.914314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.296544 (E_RNA) where: Base-Base interactions energy: -1448.302 where: short stacking energy: -581.763 Base-Backbone interact. energy: -0.827 local terms energy: -616.167221 where: bonds (distance) C4'-P energy: -112.406 bonds (distance) P-C4' energy: -115.016 flat angles C4'-P-C4' energy: -136.589 flat angles P-C4'-P energy: -85.974 tors. eta vs tors. theta energy: -166.181 Dist. restrs. and SS energy: 21.382 (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: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1943.510652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.510652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.619022 (E_RNA) where: Base-Base interactions energy: -1376.035 where: short stacking energy: -536.868 Base-Backbone interact. energy: 3.666 local terms energy: -585.249586 where: bonds (distance) C4'-P energy: -103.809 bonds (distance) P-C4' energy: -115.145 flat angles C4'-P-C4' energy: -124.575 flat angles P-C4'-P energy: -94.905 tors. eta vs tors. theta energy: -146.816 Dist. restrs. and SS energy: 14.108 (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: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1907.137866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.137866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.693273 (E_RNA) where: Base-Base interactions energy: -1358.790 where: short stacking energy: -548.364 Base-Backbone interact. energy: -3.691 local terms energy: -557.212602 where: bonds (distance) C4'-P energy: -102.780 bonds (distance) P-C4' energy: -109.159 flat angles C4'-P-C4' energy: -122.713 flat angles P-C4'-P energy: -70.140 tors. eta vs tors. theta energy: -152.420 Dist. restrs. and SS energy: 12.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1741.093506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.093506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.639184 (E_RNA) where: Base-Base interactions energy: -1234.981 where: short stacking energy: -499.091 Base-Backbone interact. energy: -2.076 local terms energy: -523.582395 where: bonds (distance) C4'-P energy: -107.654 bonds (distance) P-C4' energy: -87.787 flat angles C4'-P-C4' energy: -116.499 flat angles P-C4'-P energy: -78.999 tors. eta vs tors. theta energy: -132.642 Dist. restrs. and SS energy: 19.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1620.393145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.393145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.641131 (E_RNA) where: Base-Base interactions energy: -1164.916 where: short stacking energy: -464.798 Base-Backbone interact. energy: 3.782 local terms energy: -484.506805 where: bonds (distance) C4'-P energy: -100.767 bonds (distance) P-C4' energy: -97.165 flat angles C4'-P-C4' energy: -105.344 flat angles P-C4'-P energy: -61.540 tors. eta vs tors. theta energy: -119.692 Dist. restrs. and SS energy: 25.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1563.886293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.886293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.089681 (E_RNA) where: Base-Base interactions energy: -1111.304 where: short stacking energy: -455.059 Base-Backbone interact. energy: -3.682 local terms energy: -476.103832 where: bonds (distance) C4'-P energy: -101.171 bonds (distance) P-C4' energy: -96.353 flat angles C4'-P-C4' energy: -93.800 flat angles P-C4'-P energy: -64.976 tors. eta vs tors. theta energy: -119.805 Dist. restrs. and SS energy: 27.203 (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: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1429.295118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.295118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.036423 (E_RNA) where: Base-Base interactions energy: -999.080 where: short stacking energy: -398.798 Base-Backbone interact. energy: 4.786 local terms energy: -455.741977 where: bonds (distance) C4'-P energy: -89.686 bonds (distance) P-C4' energy: -92.143 flat angles C4'-P-C4' energy: -111.329 flat angles P-C4'-P energy: -58.632 tors. eta vs tors. theta energy: -103.952 Dist. restrs. and SS energy: 20.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -2217.477669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.477669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.605303 (E_RNA) where: Base-Base interactions energy: -1553.837 where: short stacking energy: -609.539 Base-Backbone interact. energy: 0.302 local terms energy: -675.070662 where: bonds (distance) C4'-P energy: -121.785 bonds (distance) P-C4' energy: -127.891 flat angles C4'-P-C4' energy: -149.787 flat angles P-C4'-P energy: -98.806 tors. eta vs tors. theta energy: -176.803 Dist. restrs. and SS energy: 11.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -2234.113312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.113312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.877949 (E_RNA) where: Base-Base interactions energy: -1572.142 where: short stacking energy: -634.591 Base-Backbone interact. energy: -2.685 local terms energy: -687.051079 where: bonds (distance) C4'-P energy: -131.003 bonds (distance) P-C4' energy: -121.638 flat angles C4'-P-C4' energy: -148.605 flat angles P-C4'-P energy: -100.587 tors. eta vs tors. theta energy: -185.219 Dist. restrs. and SS energy: 27.765 (S_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: 417 Temperature: 1.000000 Total energy: -2151.302192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.302192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.992127 (E_RNA) where: Base-Base interactions energy: -1556.662 where: short stacking energy: -640.970 Base-Backbone interact. energy: 0.146 local terms energy: -603.476271 where: bonds (distance) C4'-P energy: -96.012 bonds (distance) P-C4' energy: -111.835 flat angles C4'-P-C4' energy: -126.733 flat angles P-C4'-P energy: -90.750 tors. eta vs tors. theta energy: -178.146 Dist. restrs. and SS energy: 8.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -2025.912307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.912307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.516967 (E_RNA) where: Base-Base interactions energy: -1449.368 where: short stacking energy: -570.333 Base-Backbone interact. energy: -1.885 local terms energy: -602.264077 where: bonds (distance) C4'-P energy: -110.486 bonds (distance) P-C4' energy: -110.802 flat angles C4'-P-C4' energy: -139.006 flat angles P-C4'-P energy: -67.669 tors. eta vs tors. theta energy: -174.301 Dist. restrs. and SS energy: 27.605 (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: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1955.728982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.728982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.086365 (E_RNA) where: Base-Base interactions energy: -1354.392 where: short stacking energy: -550.689 Base-Backbone interact. energy: 0.800 local terms energy: -615.494562 where: bonds (distance) C4'-P energy: -122.537 bonds (distance) P-C4' energy: -112.412 flat angles C4'-P-C4' energy: -138.721 flat angles P-C4'-P energy: -92.925 tors. eta vs tors. theta energy: -148.899 Dist. restrs. and SS energy: 13.357 (S_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: 417 Temperature: 1.150000 Total energy: -1817.239293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.239293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.821783 (E_RNA) where: Base-Base interactions energy: -1267.184 where: short stacking energy: -530.322 Base-Backbone interact. energy: -2.804 local terms energy: -562.833671 where: bonds (distance) C4'-P energy: -101.821 bonds (distance) P-C4' energy: -102.390 flat angles C4'-P-C4' energy: -120.645 flat angles P-C4'-P energy: -87.723 tors. eta vs tors. theta energy: -150.254 Dist. restrs. and SS energy: 15.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1745.131528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.131528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.967655 (E_RNA) where: Base-Base interactions energy: -1261.724 where: short stacking energy: -501.972 Base-Backbone interact. energy: 4.394 local terms energy: -502.638113 where: bonds (distance) C4'-P energy: -77.849 bonds (distance) P-C4' energy: -98.343 flat angles C4'-P-C4' energy: -107.573 flat angles P-C4'-P energy: -82.305 tors. eta vs tors. theta energy: -136.568 Dist. restrs. and SS energy: 14.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1630.905441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.905441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.004212 (E_RNA) where: Base-Base interactions energy: -1187.962 where: short stacking energy: -465.725 Base-Backbone interact. energy: 8.908 local terms energy: -471.949960 where: bonds (distance) C4'-P energy: -88.168 bonds (distance) P-C4' energy: -101.443 flat angles C4'-P-C4' energy: -104.048 flat angles P-C4'-P energy: -58.591 tors. eta vs tors. theta energy: -119.700 Dist. restrs. and SS energy: 20.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1549.547214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.547214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.450221 (E_RNA) where: Base-Base interactions energy: -1110.193 where: short stacking energy: -447.106 Base-Backbone interact. energy: -2.622 local terms energy: -473.635307 where: bonds (distance) C4'-P energy: -98.967 bonds (distance) P-C4' energy: -95.772 flat angles C4'-P-C4' energy: -107.695 flat angles P-C4'-P energy: -54.299 tors. eta vs tors. theta energy: -116.903 Dist. restrs. and SS energy: 36.903 (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: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1436.014094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.014094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.152502 (E_RNA) where: Base-Base interactions energy: -993.902 where: short stacking energy: -391.605 Base-Backbone interact. energy: -1.635 local terms energy: -473.615474 where: bonds (distance) C4'-P energy: -104.461 bonds (distance) P-C4' energy: -89.935 flat angles C4'-P-C4' energy: -109.797 flat angles P-C4'-P energy: -72.950 tors. eta vs tors. theta energy: -96.472 Dist. restrs. and SS energy: 33.138 (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: 418 Temperature: 0.900000 Total energy: -2223.105238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.105238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.336509 (E_RNA) where: Base-Base interactions energy: -1574.698 where: short stacking energy: -620.387 Base-Backbone interact. energy: 1.315 local terms energy: -661.953777 where: bonds (distance) C4'-P energy: -114.845 bonds (distance) P-C4' energy: -134.465 flat angles C4'-P-C4' energy: -143.112 flat angles P-C4'-P energy: -96.120 tors. eta vs tors. theta energy: -173.411 Dist. restrs. and SS energy: 12.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -2189.121196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.121196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.481899 (E_RNA) where: Base-Base interactions energy: -1569.786 where: short stacking energy: -639.059 Base-Backbone interact. energy: -4.077 local terms energy: -643.618051 where: bonds (distance) C4'-P energy: -119.519 bonds (distance) P-C4' energy: -114.828 flat angles C4'-P-C4' energy: -138.483 flat angles P-C4'-P energy: -91.751 tors. eta vs tors. theta energy: -179.037 Dist. restrs. and SS energy: 28.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -2131.468153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.468153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.461161 (E_RNA) where: Base-Base interactions energy: -1506.061 where: short stacking energy: -594.027 Base-Backbone interact. energy: -2.591 local terms energy: -633.808792 where: bonds (distance) C4'-P energy: -118.198 bonds (distance) P-C4' energy: -117.854 flat angles C4'-P-C4' energy: -136.220 flat angles P-C4'-P energy: -87.458 tors. eta vs tors. theta energy: -174.079 Dist. restrs. and SS energy: 10.993 (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: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -2027.504843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.504843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.906609 (E_RNA) where: Base-Base interactions energy: -1460.872 where: short stacking energy: -586.117 Base-Backbone interact. energy: 0.401 local terms energy: -591.436142 where: bonds (distance) C4'-P energy: -122.409 bonds (distance) P-C4' energy: -96.860 flat angles C4'-P-C4' energy: -131.981 flat angles P-C4'-P energy: -75.191 tors. eta vs tors. theta energy: -164.995 Dist. restrs. and SS energy: 24.402 (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: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1970.762029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.762029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.345112 (E_RNA) where: Base-Base interactions energy: -1390.112 where: short stacking energy: -534.395 Base-Backbone interact. energy: -1.524 local terms energy: -593.708693 where: bonds (distance) C4'-P energy: -116.239 bonds (distance) P-C4' energy: -115.290 flat angles C4'-P-C4' energy: -129.624 flat angles P-C4'-P energy: -83.328 tors. eta vs tors. theta energy: -149.227 Dist. restrs. and SS energy: 14.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1813.045527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.045527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.516930 (E_RNA) where: Base-Base interactions energy: -1244.509 where: short stacking energy: -520.412 Base-Backbone interact. energy: -5.289 local terms energy: -577.719140 where: bonds (distance) C4'-P energy: -106.152 bonds (distance) P-C4' energy: -109.125 flat angles C4'-P-C4' energy: -126.224 flat angles P-C4'-P energy: -90.264 tors. eta vs tors. theta energy: -145.954 Dist. restrs. and SS energy: 14.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1755.783428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.783428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.019221 (E_RNA) where: Base-Base interactions energy: -1234.472 where: short stacking energy: -497.919 Base-Backbone interact. energy: 0.306 local terms energy: -534.852982 where: bonds (distance) C4'-P energy: -98.340 bonds (distance) P-C4' energy: -120.487 flat angles C4'-P-C4' energy: -109.528 flat angles P-C4'-P energy: -74.365 tors. eta vs tors. theta energy: -132.133 Dist. restrs. and SS energy: 13.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1568.805864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.805864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.720614 (E_RNA) where: Base-Base interactions energy: -1101.891 where: short stacking energy: -457.077 Base-Backbone interact. energy: 1.868 local terms energy: -499.698221 where: bonds (distance) C4'-P energy: -80.195 bonds (distance) P-C4' energy: -118.046 flat angles C4'-P-C4' energy: -129.373 flat angles P-C4'-P energy: -66.489 tors. eta vs tors. theta energy: -105.596 Dist. restrs. and SS energy: 30.915 (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: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1545.103492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.103492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.629581 (E_RNA) where: Base-Base interactions energy: -1090.622 where: short stacking energy: -420.486 Base-Backbone interact. energy: 0.050 local terms energy: -477.057853 where: bonds (distance) C4'-P energy: -94.003 bonds (distance) P-C4' energy: -93.337 flat angles C4'-P-C4' energy: -112.016 flat angles P-C4'-P energy: -68.130 tors. eta vs tors. theta energy: -109.573 Dist. restrs. and SS energy: 22.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1424.831083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.831083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.196631 (E_RNA) where: Base-Base interactions energy: -1018.442 where: short stacking energy: -397.444 Base-Backbone interact. energy: -1.639 local terms energy: -430.115972 where: bonds (distance) C4'-P energy: -75.031 bonds (distance) P-C4' energy: -88.413 flat angles C4'-P-C4' energy: -98.270 flat angles P-C4'-P energy: -66.936 tors. eta vs tors. theta energy: -101.466 Dist. restrs. and SS energy: 25.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -2236.346023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.346023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.521213 (E_RNA) where: Base-Base interactions energy: -1577.529 where: short stacking energy: -641.703 Base-Backbone interact. energy: -3.374 local terms energy: -669.618535 where: bonds (distance) C4'-P energy: -133.991 bonds (distance) P-C4' energy: -115.366 flat angles C4'-P-C4' energy: -143.956 flat angles P-C4'-P energy: -88.541 tors. eta vs tors. theta energy: -187.764 Dist. restrs. and SS energy: 14.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -2225.855423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.855423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.885191 (E_RNA) where: Base-Base interactions energy: -1581.610 where: short stacking energy: -623.737 Base-Backbone interact. energy: -3.234 local terms energy: -670.040853 where: bonds (distance) C4'-P energy: -120.112 bonds (distance) P-C4' energy: -120.891 flat angles C4'-P-C4' energy: -152.742 flat angles P-C4'-P energy: -89.009 tors. eta vs tors. theta energy: -187.285 Dist. restrs. and SS energy: 29.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -2139.301680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.301680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.055663 (E_RNA) where: Base-Base interactions energy: -1522.573 where: short stacking energy: -642.851 Base-Backbone interact. energy: -1.006 local terms energy: -627.477157 where: bonds (distance) C4'-P energy: -120.760 bonds (distance) P-C4' energy: -116.601 flat angles C4'-P-C4' energy: -124.543 flat angles P-C4'-P energy: -91.510 tors. eta vs tors. theta energy: -174.064 Dist. restrs. and SS energy: 11.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -2016.750968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.750968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.587655 (E_RNA) where: Base-Base interactions energy: -1420.404 where: short stacking energy: -558.475 Base-Backbone interact. energy: -6.338 local terms energy: -611.845310 where: bonds (distance) C4'-P energy: -126.285 bonds (distance) P-C4' energy: -109.446 flat angles C4'-P-C4' energy: -138.267 flat angles P-C4'-P energy: -79.381 tors. eta vs tors. theta energy: -158.466 Dist. restrs. and SS energy: 21.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1999.372591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.372591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.619225 (E_RNA) where: Base-Base interactions energy: -1450.284 where: short stacking energy: -576.109 Base-Backbone interact. energy: -1.330 local terms energy: -562.006090 where: bonds (distance) C4'-P energy: -80.682 bonds (distance) P-C4' energy: -114.595 flat angles C4'-P-C4' energy: -128.416 flat angles P-C4'-P energy: -85.743 tors. eta vs tors. theta energy: -152.570 Dist. restrs. and SS energy: 14.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1811.011647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.011647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.862853 (E_RNA) where: Base-Base interactions energy: -1253.587 where: short stacking energy: -551.614 Base-Backbone interact. energy: -1.105 local terms energy: -577.170658 where: bonds (distance) C4'-P energy: -98.997 bonds (distance) P-C4' energy: -102.424 flat angles C4'-P-C4' energy: -130.525 flat angles P-C4'-P energy: -85.252 tors. eta vs tors. theta energy: -159.974 Dist. restrs. and SS energy: 20.851 (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: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1733.658725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.658725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.839760 (E_RNA) where: Base-Base interactions energy: -1217.125 where: short stacking energy: -473.202 Base-Backbone interact. energy: -2.292 local terms energy: -523.422168 where: bonds (distance) C4'-P energy: -92.450 bonds (distance) P-C4' energy: -96.551 flat angles C4'-P-C4' energy: -120.219 flat angles P-C4'-P energy: -80.895 tors. eta vs tors. theta energy: -133.307 Dist. restrs. and SS energy: 9.181 (S_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: 419 Temperature: 1.250000 Total energy: -1610.119419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.119419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.766167 (E_RNA) where: Base-Base interactions energy: -1140.807 where: short stacking energy: -462.883 Base-Backbone interact. energy: -2.223 local terms energy: -488.736850 where: bonds (distance) C4'-P energy: -86.505 bonds (distance) P-C4' energy: -96.913 flat angles C4'-P-C4' energy: -106.691 flat angles P-C4'-P energy: -74.346 tors. eta vs tors. theta energy: -124.282 Dist. restrs. and SS energy: 21.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1504.791197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.791197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.687272 (E_RNA) where: Base-Base interactions energy: -1067.772 where: short stacking energy: -411.685 Base-Backbone interact. energy: 0.310 local terms energy: -456.225993 where: bonds (distance) C4'-P energy: -99.350 bonds (distance) P-C4' energy: -91.891 flat angles C4'-P-C4' energy: -90.607 flat angles P-C4'-P energy: -66.024 tors. eta vs tors. theta energy: -108.354 Dist. restrs. and SS energy: 18.896 (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: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1494.454354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.454354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.644316 (E_RNA) where: Base-Base interactions energy: -1054.046 where: short stacking energy: -396.110 Base-Backbone interact. energy: -1.831 local terms energy: -459.767266 where: bonds (distance) C4'-P energy: -81.444 bonds (distance) P-C4' energy: -105.522 flat angles C4'-P-C4' energy: -101.555 flat angles P-C4'-P energy: -76.937 tors. eta vs tors. theta energy: -94.308 Dist. restrs. and SS energy: 21.190 (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: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -2251.180090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.180090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.037407 (E_RNA) where: Base-Base interactions energy: -1600.154 where: short stacking energy: -654.466 Base-Backbone interact. energy: -0.578 local terms energy: -661.305199 where: bonds (distance) C4'-P energy: -123.118 bonds (distance) P-C4' energy: -121.353 flat angles C4'-P-C4' energy: -143.570 flat angles P-C4'-P energy: -95.140 tors. eta vs tors. theta energy: -178.125 Dist. restrs. and SS energy: 10.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -2238.213852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.213852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.125262 (E_RNA) where: Base-Base interactions energy: -1616.391 where: short stacking energy: -668.428 Base-Backbone interact. energy: -1.674 local terms energy: -650.060168 where: bonds (distance) C4'-P energy: -123.981 bonds (distance) P-C4' energy: -113.561 flat angles C4'-P-C4' energy: -139.062 flat angles P-C4'-P energy: -85.750 tors. eta vs tors. theta energy: -187.706 Dist. restrs. and SS energy: 29.911 (S_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: 420 Temperature: 1.000000 Total energy: -2125.272751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.272751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.364257 (E_RNA) where: Base-Base interactions energy: -1521.924 where: short stacking energy: -611.223 Base-Backbone interact. energy: 2.951 local terms energy: -620.391789 where: bonds (distance) C4'-P energy: -110.610 bonds (distance) P-C4' energy: -115.801 flat angles C4'-P-C4' energy: -128.365 flat angles P-C4'-P energy: -88.098 tors. eta vs tors. theta energy: -177.517 Dist. restrs. and SS energy: 14.092 (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: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -2006.156910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.156910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.733951 (E_RNA) where: Base-Base interactions energy: -1434.076 where: short stacking energy: -555.138 Base-Backbone interact. energy: -6.519 local terms energy: -594.138497 where: bonds (distance) C4'-P energy: -127.852 bonds (distance) P-C4' energy: -108.466 flat angles C4'-P-C4' energy: -128.784 flat angles P-C4'-P energy: -69.343 tors. eta vs tors. theta energy: -159.693 Dist. restrs. and SS energy: 28.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1972.516301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.516301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.578030 (E_RNA) where: Base-Base interactions energy: -1399.304 where: short stacking energy: -562.187 Base-Backbone interact. energy: -0.527 local terms energy: -586.747290 where: bonds (distance) C4'-P energy: -108.210 bonds (distance) P-C4' energy: -115.417 flat angles C4'-P-C4' energy: -118.210 flat angles P-C4'-P energy: -78.384 tors. eta vs tors. theta energy: -166.526 Dist. restrs. and SS energy: 14.062 (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: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1827.281601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.281601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.997126 (E_RNA) where: Base-Base interactions energy: -1276.086 where: short stacking energy: -493.021 Base-Backbone interact. energy: -3.500 local terms energy: -558.410321 where: bonds (distance) C4'-P energy: -112.327 bonds (distance) P-C4' energy: -107.736 flat angles C4'-P-C4' energy: -115.852 flat angles P-C4'-P energy: -76.246 tors. eta vs tors. theta energy: -146.249 Dist. restrs. and SS energy: 10.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1782.668653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.668653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.386962 (E_RNA) where: Base-Base interactions energy: -1248.027 where: short stacking energy: -490.963 Base-Backbone interact. energy: 4.264 local terms energy: -551.623304 where: bonds (distance) C4'-P energy: -113.852 bonds (distance) P-C4' energy: -108.636 flat angles C4'-P-C4' energy: -124.459 flat angles P-C4'-P energy: -66.691 tors. eta vs tors. theta energy: -137.986 Dist. restrs. and SS energy: 12.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1611.434431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.434431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.865552 (E_RNA) where: Base-Base interactions energy: -1134.274 where: short stacking energy: -453.734 Base-Backbone interact. energy: -2.582 local terms energy: -497.009209 where: bonds (distance) C4'-P energy: -87.555 bonds (distance) P-C4' energy: -100.938 flat angles C4'-P-C4' energy: -109.316 flat angles P-C4'-P energy: -71.199 tors. eta vs tors. theta energy: -128.001 Dist. restrs. and SS energy: 22.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1506.399674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.399674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.026668 (E_RNA) where: Base-Base interactions energy: -1086.070 where: short stacking energy: -410.720 Base-Backbone interact. energy: 1.136 local terms energy: -457.093228 where: bonds (distance) C4'-P energy: -96.172 bonds (distance) P-C4' energy: -97.779 flat angles C4'-P-C4' energy: -86.880 flat angles P-C4'-P energy: -73.715 tors. eta vs tors. theta energy: -102.546 Dist. restrs. and SS energy: 35.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1502.683329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.683329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.031658 (E_RNA) where: Base-Base interactions energy: -1053.627 where: short stacking energy: -420.640 Base-Backbone interact. energy: 3.753 local terms energy: -485.158192 where: bonds (distance) C4'-P energy: -103.871 bonds (distance) P-C4' energy: -99.782 flat angles C4'-P-C4' energy: -97.859 flat angles P-C4'-P energy: -82.195 tors. eta vs tors. theta energy: -101.452 Dist. restrs. and SS energy: 32.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -2234.673067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.673067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.029746 (E_RNA) where: Base-Base interactions energy: -1566.199 where: short stacking energy: -624.452 Base-Backbone interact. energy: -5.368 local terms energy: -675.462922 where: bonds (distance) C4'-P energy: -126.929 bonds (distance) P-C4' energy: -133.304 flat angles C4'-P-C4' energy: -139.385 flat angles P-C4'-P energy: -90.910 tors. eta vs tors. theta energy: -184.934 Dist. restrs. and SS energy: 12.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -2214.182618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.182618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.046788 (E_RNA) where: Base-Base interactions energy: -1579.167 where: short stacking energy: -639.093 Base-Backbone interact. energy: -2.036 local terms energy: -660.843417 where: bonds (distance) C4'-P energy: -111.340 bonds (distance) P-C4' energy: -129.978 flat angles C4'-P-C4' energy: -134.163 flat angles P-C4'-P energy: -97.768 tors. eta vs tors. theta energy: -187.594 Dist. restrs. and SS energy: 27.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -2121.053354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.053354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.834260 (E_RNA) where: Base-Base interactions energy: -1486.782 where: short stacking energy: -609.393 Base-Backbone interact. energy: -0.363 local terms energy: -643.689787 where: bonds (distance) C4'-P energy: -124.705 bonds (distance) P-C4' energy: -121.496 flat angles C4'-P-C4' energy: -141.528 flat angles P-C4'-P energy: -85.610 tors. eta vs tors. theta energy: -170.352 Dist. restrs. and SS energy: 9.781 (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: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -2027.891423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.891423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.166448 (E_RNA) where: Base-Base interactions energy: -1459.893 where: short stacking energy: -584.247 Base-Backbone interact. energy: -0.988 local terms energy: -586.284961 where: bonds (distance) C4'-P energy: -80.888 bonds (distance) P-C4' energy: -136.552 flat angles C4'-P-C4' energy: -124.683 flat angles P-C4'-P energy: -83.611 tors. eta vs tors. theta energy: -160.552 Dist. restrs. and SS energy: 19.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1998.429999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.429999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.584164 (E_RNA) where: Base-Base interactions energy: -1420.739 where: short stacking energy: -576.432 Base-Backbone interact. energy: -3.796 local terms energy: -602.049199 where: bonds (distance) C4'-P energy: -105.232 bonds (distance) P-C4' energy: -113.328 flat angles C4'-P-C4' energy: -125.792 flat angles P-C4'-P energy: -92.985 tors. eta vs tors. theta energy: -164.713 Dist. restrs. and SS energy: 28.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1780.410183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.410183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.532330 (E_RNA) where: Base-Base interactions energy: -1248.268 where: short stacking energy: -488.925 Base-Backbone interact. energy: 4.191 local terms energy: -553.455928 where: bonds (distance) C4'-P energy: -115.653 bonds (distance) P-C4' energy: -117.572 flat angles C4'-P-C4' energy: -132.057 flat angles P-C4'-P energy: -62.681 tors. eta vs tors. theta energy: -125.494 Dist. restrs. and SS energy: 17.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1787.738872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.738872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.502138 (E_RNA) where: Base-Base interactions energy: -1288.619 where: short stacking energy: -505.909 Base-Backbone interact. energy: -5.126 local terms energy: -509.757951 where: bonds (distance) C4'-P energy: -95.832 bonds (distance) P-C4' energy: -87.598 flat angles C4'-P-C4' energy: -121.891 flat angles P-C4'-P energy: -56.311 tors. eta vs tors. theta energy: -148.126 Dist. restrs. and SS energy: 15.763 (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: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1613.969965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.969965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.738274 (E_RNA) where: Base-Base interactions energy: -1135.749 where: short stacking energy: -437.538 Base-Backbone interact. energy: 0.397 local terms energy: -509.387149 where: bonds (distance) C4'-P energy: -104.526 bonds (distance) P-C4' energy: -123.123 flat angles C4'-P-C4' energy: -107.850 flat angles P-C4'-P energy: -69.028 tors. eta vs tors. theta energy: -104.861 Dist. restrs. and SS energy: 30.768 (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: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1482.382980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.382980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.277197 (E_RNA) where: Base-Base interactions energy: -1066.310 where: short stacking energy: -406.773 Base-Backbone interact. energy: -3.220 local terms energy: -441.747448 where: bonds (distance) C4'-P energy: -90.030 bonds (distance) P-C4' energy: -90.272 flat angles C4'-P-C4' energy: -107.857 flat angles P-C4'-P energy: -54.048 tors. eta vs tors. theta energy: -99.540 Dist. restrs. and SS energy: 28.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1545.888343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.888343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.300453 (E_RNA) where: Base-Base interactions energy: -1079.405 where: short stacking energy: -423.549 Base-Backbone interact. energy: -5.153 local terms energy: -488.742300 where: bonds (distance) C4'-P energy: -97.630 bonds (distance) P-C4' energy: -102.091 flat angles C4'-P-C4' energy: -111.463 flat angles P-C4'-P energy: -59.120 tors. eta vs tors. theta energy: -118.438 Dist. restrs. and SS energy: 27.412 (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: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -2254.392938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.392938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.232983 (E_RNA) where: Base-Base interactions energy: -1588.395 where: short stacking energy: -672.252 Base-Backbone interact. energy: -4.012 local terms energy: -689.826151 where: bonds (distance) C4'-P energy: -121.412 bonds (distance) P-C4' energy: -129.788 flat angles C4'-P-C4' energy: -145.985 flat angles P-C4'-P energy: -101.741 tors. eta vs tors. theta energy: -190.900 Dist. restrs. and SS energy: 27.840 (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: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -2177.815120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.815120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.117651 (E_RNA) where: Base-Base interactions energy: -1565.759 where: short stacking energy: -636.525 Base-Backbone interact. energy: -1.734 local terms energy: -622.624516 where: bonds (distance) C4'-P energy: -103.644 bonds (distance) P-C4' energy: -123.049 flat angles C4'-P-C4' energy: -130.603 flat angles P-C4'-P energy: -87.150 tors. eta vs tors. theta energy: -178.179 Dist. restrs. and SS energy: 12.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -2102.750756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.750756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.494681 (E_RNA) where: Base-Base interactions energy: -1484.439 where: short stacking energy: -591.101 Base-Backbone interact. energy: 1.591 local terms energy: -629.646893 where: bonds (distance) C4'-P energy: -111.933 bonds (distance) P-C4' energy: -115.545 flat angles C4'-P-C4' energy: -135.166 flat angles P-C4'-P energy: -98.191 tors. eta vs tors. theta energy: -168.813 Dist. restrs. and SS energy: 9.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -2026.327143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.327143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.942353 (E_RNA) where: Base-Base interactions energy: -1424.276 where: short stacking energy: -577.119 Base-Backbone interact. energy: 2.729 local terms energy: -617.394946 where: bonds (distance) C4'-P energy: -107.293 bonds (distance) P-C4' energy: -111.924 flat angles C4'-P-C4' energy: -125.432 flat angles P-C4'-P energy: -108.361 tors. eta vs tors. theta energy: -164.385 Dist. restrs. and SS energy: 12.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -2005.218353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.218353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.558806 (E_RNA) where: Base-Base interactions energy: -1428.703 where: short stacking energy: -575.394 Base-Backbone interact. energy: -4.646 local terms energy: -600.209987 where: bonds (distance) C4'-P energy: -103.529 bonds (distance) P-C4' energy: -121.256 flat angles C4'-P-C4' energy: -122.980 flat angles P-C4'-P energy: -79.590 tors. eta vs tors. theta energy: -172.855 Dist. restrs. and SS energy: 28.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1848.926761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.926761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.276661 (E_RNA) where: Base-Base interactions energy: -1298.001 where: short stacking energy: -536.065 Base-Backbone interact. energy: -3.748 local terms energy: -559.527603 where: bonds (distance) C4'-P energy: -110.086 bonds (distance) P-C4' energy: -125.232 flat angles C4'-P-C4' energy: -115.457 flat angles P-C4'-P energy: -57.607 tors. eta vs tors. theta energy: -151.146 Dist. restrs. and SS energy: 12.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1765.664688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.664688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.229568 (E_RNA) where: Base-Base interactions energy: -1236.579 where: short stacking energy: -507.447 Base-Backbone interact. energy: -4.859 local terms energy: -536.791424 where: bonds (distance) C4'-P energy: -103.502 bonds (distance) P-C4' energy: -97.131 flat angles C4'-P-C4' energy: -129.368 flat angles P-C4'-P energy: -65.690 tors. eta vs tors. theta energy: -141.101 Dist. restrs. and SS energy: 12.565 (S_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: 422 Temperature: 1.250000 Total energy: -1623.518758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.518758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.582935 (E_RNA) where: Base-Base interactions energy: -1130.359 where: short stacking energy: -459.689 Base-Backbone interact. energy: -4.478 local terms energy: -521.745627 where: bonds (distance) C4'-P energy: -104.328 bonds (distance) P-C4' energy: -114.845 flat angles C4'-P-C4' energy: -109.046 flat angles P-C4'-P energy: -58.562 tors. eta vs tors. theta energy: -134.964 Dist. restrs. and SS energy: 33.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1548.462054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.462054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.566585 (E_RNA) where: Base-Base interactions energy: -1098.707 where: short stacking energy: -436.646 Base-Backbone interact. energy: 0.859 local terms energy: -486.718450 where: bonds (distance) C4'-P energy: -107.799 bonds (distance) P-C4' energy: -96.806 flat angles C4'-P-C4' energy: -112.921 flat angles P-C4'-P energy: -49.966 tors. eta vs tors. theta energy: -119.226 Dist. restrs. and SS energy: 36.105 (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: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1448.797289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.797289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.297588 (E_RNA) where: Base-Base interactions energy: -985.994 where: short stacking energy: -383.070 Base-Backbone interact. energy: 0.571 local terms energy: -482.874082 where: bonds (distance) C4'-P energy: -106.534 bonds (distance) P-C4' energy: -102.300 flat angles C4'-P-C4' energy: -106.291 flat angles P-C4'-P energy: -53.780 tors. eta vs tors. theta energy: -113.969 Dist. restrs. and SS energy: 19.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -2241.086536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.086536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.470816 (E_RNA) where: Base-Base interactions energy: -1562.637 where: short stacking energy: -659.569 Base-Backbone interact. energy: -1.179 local terms energy: -704.655167 where: bonds (distance) C4'-P energy: -131.391 bonds (distance) P-C4' energy: -126.823 flat angles C4'-P-C4' energy: -144.870 flat angles P-C4'-P energy: -103.973 tors. eta vs tors. theta energy: -197.598 Dist. restrs. and SS energy: 27.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -2177.900362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.900362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.923243 (E_RNA) where: Base-Base interactions energy: -1521.822 where: short stacking energy: -621.107 Base-Backbone interact. energy: -2.564 local terms energy: -664.537373 where: bonds (distance) C4'-P energy: -113.433 bonds (distance) P-C4' energy: -126.881 flat angles C4'-P-C4' energy: -145.044 flat angles P-C4'-P energy: -99.552 tors. eta vs tors. theta energy: -179.627 Dist. restrs. and SS energy: 11.023 (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: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -2114.071547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.071547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.409496 (E_RNA) where: Base-Base interactions energy: -1504.651 where: short stacking energy: -595.082 Base-Backbone interact. energy: -2.402 local terms energy: -616.356041 where: bonds (distance) C4'-P energy: -113.932 bonds (distance) P-C4' energy: -103.367 flat angles C4'-P-C4' energy: -140.139 flat angles P-C4'-P energy: -88.507 tors. eta vs tors. theta energy: -170.411 Dist. restrs. and SS energy: 9.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -2051.559941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.559941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.489665 (E_RNA) where: Base-Base interactions energy: -1473.609 where: short stacking energy: -578.820 Base-Backbone interact. energy: 0.731 local terms energy: -609.612303 where: bonds (distance) C4'-P energy: -111.629 bonds (distance) P-C4' energy: -110.928 flat angles C4'-P-C4' energy: -132.764 flat angles P-C4'-P energy: -81.578 tors. eta vs tors. theta energy: -172.713 Dist. restrs. and SS energy: 30.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1957.754731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.754731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.163696 (E_RNA) where: Base-Base interactions energy: -1371.163 where: short stacking energy: -547.171 Base-Backbone interact. energy: 0.093 local terms energy: -600.093808 where: bonds (distance) C4'-P energy: -118.340 bonds (distance) P-C4' energy: -109.590 flat angles C4'-P-C4' energy: -137.051 flat angles P-C4'-P energy: -79.564 tors. eta vs tors. theta energy: -155.548 Dist. restrs. and SS energy: 13.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1842.893424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.893424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.021833 (E_RNA) where: Base-Base interactions energy: -1299.051 where: short stacking energy: -533.701 Base-Backbone interact. energy: 4.581 local terms energy: -566.551158 where: bonds (distance) C4'-P energy: -107.196 bonds (distance) P-C4' energy: -104.645 flat angles C4'-P-C4' energy: -115.706 flat angles P-C4'-P energy: -89.236 tors. eta vs tors. theta energy: -149.768 Dist. restrs. and SS energy: 18.128 (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: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1766.390249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.390249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.903107 (E_RNA) where: Base-Base interactions energy: -1229.430 where: short stacking energy: -498.838 Base-Backbone interact. energy: 0.922 local terms energy: -558.395122 where: bonds (distance) C4'-P energy: -108.796 bonds (distance) P-C4' energy: -89.751 flat angles C4'-P-C4' energy: -121.252 flat angles P-C4'-P energy: -88.806 tors. eta vs tors. theta energy: -149.790 Dist. restrs. and SS energy: 20.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1618.092952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.092952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.112177 (E_RNA) where: Base-Base interactions energy: -1132.225 where: short stacking energy: -464.738 Base-Backbone interact. energy: 3.370 local terms energy: -519.256988 where: bonds (distance) C4'-P energy: -102.482 bonds (distance) P-C4' energy: -93.977 flat angles C4'-P-C4' energy: -120.331 flat angles P-C4'-P energy: -66.702 tors. eta vs tors. theta energy: -135.766 Dist. restrs. and SS energy: 30.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1579.751809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.751809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.164866 (E_RNA) where: Base-Base interactions energy: -1108.526 where: short stacking energy: -430.022 Base-Backbone interact. energy: 7.931 local terms energy: -515.570378 where: bonds (distance) C4'-P energy: -108.615 bonds (distance) P-C4' energy: -110.571 flat angles C4'-P-C4' energy: -115.415 flat angles P-C4'-P energy: -69.675 tors. eta vs tors. theta energy: -111.295 Dist. restrs. and SS energy: 36.413 (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: 423 Temperature: 1.350000 Total energy: -1404.159066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.159066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.910460 (E_RNA) where: Base-Base interactions energy: -1001.592 where: short stacking energy: -399.611 Base-Backbone interact. energy: -0.221 local terms energy: -430.097432 where: bonds (distance) C4'-P energy: -82.903 bonds (distance) P-C4' energy: -85.293 flat angles C4'-P-C4' energy: -102.039 flat angles P-C4'-P energy: -58.029 tors. eta vs tors. theta energy: -101.833 Dist. restrs. and SS energy: 27.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -2245.970775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.970775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.731353 (E_RNA) where: Base-Base interactions energy: -1591.732 where: short stacking energy: -654.978 Base-Backbone interact. energy: -2.372 local terms energy: -684.627062 where: bonds (distance) C4'-P energy: -126.271 bonds (distance) P-C4' energy: -127.163 flat angles C4'-P-C4' energy: -146.906 flat angles P-C4'-P energy: -89.802 tors. eta vs tors. theta energy: -194.486 Dist. restrs. and SS energy: 32.761 (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: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -2170.397426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.397426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.728531 (E_RNA) where: Base-Base interactions energy: -1539.607 where: short stacking energy: -619.362 Base-Backbone interact. energy: 0.527 local terms energy: -644.648417 where: bonds (distance) C4'-P energy: -117.042 bonds (distance) P-C4' energy: -118.985 flat angles C4'-P-C4' energy: -138.485 flat angles P-C4'-P energy: -86.025 tors. eta vs tors. theta energy: -184.111 Dist. restrs. and SS energy: 13.331 (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: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -2132.675645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.675645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.348912 (E_RNA) where: Base-Base interactions energy: -1483.725 where: short stacking energy: -600.763 Base-Backbone interact. energy: -1.118 local terms energy: -661.505654 where: bonds (distance) C4'-P energy: -119.803 bonds (distance) P-C4' energy: -136.669 flat angles C4'-P-C4' energy: -124.159 flat angles P-C4'-P energy: -93.008 tors. eta vs tors. theta energy: -187.867 Dist. restrs. and SS energy: 13.673 (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: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -2053.172710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.172710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.003119 (E_RNA) where: Base-Base interactions energy: -1475.171 where: short stacking energy: -582.506 Base-Backbone interact. energy: 1.654 local terms energy: -612.486108 where: bonds (distance) C4'-P energy: -107.555 bonds (distance) P-C4' energy: -105.160 flat angles C4'-P-C4' energy: -141.695 flat angles P-C4'-P energy: -89.536 tors. eta vs tors. theta energy: -168.540 Dist. restrs. and SS energy: 32.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1959.325607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.325607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.363163 (E_RNA) where: Base-Base interactions energy: -1368.451 where: short stacking energy: -555.137 Base-Backbone interact. energy: -0.635 local terms energy: -602.277628 where: bonds (distance) C4'-P energy: -110.583 bonds (distance) P-C4' energy: -120.812 flat angles C4'-P-C4' energy: -128.497 flat angles P-C4'-P energy: -86.153 tors. eta vs tors. theta energy: -156.233 Dist. restrs. and SS energy: 12.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1863.621970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.621970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.024627 (E_RNA) where: Base-Base interactions energy: -1327.886 where: short stacking energy: -536.071 Base-Backbone interact. energy: 1.350 local terms energy: -547.488476 where: bonds (distance) C4'-P energy: -97.078 bonds (distance) P-C4' energy: -113.970 flat angles C4'-P-C4' energy: -118.618 flat angles P-C4'-P energy: -65.056 tors. eta vs tors. theta energy: -152.766 Dist. restrs. and SS energy: 10.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1768.960777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.960777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.836716 (E_RNA) where: Base-Base interactions energy: -1233.370 where: short stacking energy: -513.531 Base-Backbone interact. energy: 2.240 local terms energy: -565.706226 where: bonds (distance) C4'-P energy: -115.686 bonds (distance) P-C4' energy: -106.875 flat angles C4'-P-C4' energy: -113.218 flat angles P-C4'-P energy: -83.271 tors. eta vs tors. theta energy: -146.656 Dist. restrs. and SS energy: 27.876 (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: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1690.428232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.428232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.043161 (E_RNA) where: Base-Base interactions energy: -1174.797 where: short stacking energy: -498.478 Base-Backbone interact. energy: -0.622 local terms energy: -550.624516 where: bonds (distance) C4'-P energy: -99.930 bonds (distance) P-C4' energy: -100.305 flat angles C4'-P-C4' energy: -116.067 flat angles P-C4'-P energy: -79.964 tors. eta vs tors. theta energy: -154.358 Dist. restrs. and SS energy: 35.615 (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: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1554.141783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.141783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.176491 (E_RNA) where: Base-Base interactions energy: -1101.374 where: short stacking energy: -441.823 Base-Backbone interact. energy: 1.352 local terms energy: -495.154039 where: bonds (distance) C4'-P energy: -98.868 bonds (distance) P-C4' energy: -82.445 flat angles C4'-P-C4' energy: -118.604 flat angles P-C4'-P energy: -69.105 tors. eta vs tors. theta energy: -126.132 Dist. restrs. and SS energy: 41.035 (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: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1450.646166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.646166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.656379 (E_RNA) where: Base-Base interactions energy: -1006.658 where: short stacking energy: -376.417 Base-Backbone interact. energy: 0.446 local terms energy: -472.444444 where: bonds (distance) C4'-P energy: -89.088 bonds (distance) P-C4' energy: -114.772 flat angles C4'-P-C4' energy: -118.199 flat angles P-C4'-P energy: -58.190 tors. eta vs tors. theta energy: -92.196 Dist. restrs. and SS energy: 28.010 (S_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: 425 Temperature: 0.900000 Total energy: -2257.422687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.422687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.902155 (E_RNA) where: Base-Base interactions energy: -1604.318 where: short stacking energy: -658.101 Base-Backbone interact. energy: -3.928 local terms energy: -678.656574 where: bonds (distance) C4'-P energy: -118.608 bonds (distance) P-C4' energy: -122.444 flat angles C4'-P-C4' energy: -146.321 flat angles P-C4'-P energy: -96.785 tors. eta vs tors. theta energy: -194.498 Dist. restrs. and SS energy: 29.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -2158.863960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.863960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.494075 (E_RNA) where: Base-Base interactions energy: -1508.032 where: short stacking energy: -625.639 Base-Backbone interact. energy: -2.233 local terms energy: -662.228496 where: bonds (distance) C4'-P energy: -122.158 bonds (distance) P-C4' energy: -109.459 flat angles C4'-P-C4' energy: -145.793 flat angles P-C4'-P energy: -100.683 tors. eta vs tors. theta energy: -184.135 Dist. restrs. and SS energy: 13.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -2150.534543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.534543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.107344 (E_RNA) where: Base-Base interactions energy: -1525.145 where: short stacking energy: -624.253 Base-Backbone interact. energy: -0.955 local terms energy: -635.007211 where: bonds (distance) C4'-P energy: -117.194 bonds (distance) P-C4' energy: -113.288 flat angles C4'-P-C4' energy: -134.097 flat angles P-C4'-P energy: -94.900 tors. eta vs tors. theta energy: -175.529 Dist. restrs. and SS energy: 10.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -2048.144914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.144914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.729878 (E_RNA) where: Base-Base interactions energy: -1459.591 where: short stacking energy: -600.281 Base-Backbone interact. energy: -2.219 local terms energy: -613.920339 where: bonds (distance) C4'-P energy: -115.258 bonds (distance) P-C4' energy: -114.920 flat angles C4'-P-C4' energy: -122.605 flat angles P-C4'-P energy: -94.548 tors. eta vs tors. theta energy: -166.589 Dist. restrs. and SS energy: 27.585 (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: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1966.234865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.234865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.506730 (E_RNA) where: Base-Base interactions energy: -1393.340 where: short stacking energy: -576.354 Base-Backbone interact. energy: 2.195 local terms energy: -591.361354 where: bonds (distance) C4'-P energy: -109.309 bonds (distance) P-C4' energy: -118.960 flat angles C4'-P-C4' energy: -125.052 flat angles P-C4'-P energy: -83.699 tors. eta vs tors. theta energy: -154.341 Dist. restrs. and SS energy: 16.272 (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: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1875.487818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.487818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.154395 (E_RNA) where: Base-Base interactions energy: -1330.357 where: short stacking energy: -538.109 Base-Backbone interact. energy: 3.964 local terms energy: -564.761280 where: bonds (distance) C4'-P energy: -94.529 bonds (distance) P-C4' energy: -113.374 flat angles C4'-P-C4' energy: -126.276 flat angles P-C4'-P energy: -76.281 tors. eta vs tors. theta energy: -154.302 Dist. restrs. and SS energy: 15.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1794.776083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.776083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.557311 (E_RNA) where: Base-Base interactions energy: -1258.278 where: short stacking energy: -523.087 Base-Backbone interact. energy: -2.927 local terms energy: -544.351686 where: bonds (distance) C4'-P energy: -81.134 bonds (distance) P-C4' energy: -112.838 flat angles C4'-P-C4' energy: -126.058 flat angles P-C4'-P energy: -68.228 tors. eta vs tors. theta energy: -156.095 Dist. restrs. and SS energy: 10.781 (S_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: 425 Temperature: 1.250000 Total energy: -1627.977051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.977051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.944759 (E_RNA) where: Base-Base interactions energy: -1133.880 where: short stacking energy: -447.307 Base-Backbone interact. energy: -0.197 local terms energy: -521.867128 where: bonds (distance) C4'-P energy: -105.071 bonds (distance) P-C4' energy: -114.234 flat angles C4'-P-C4' energy: -118.437 flat angles P-C4'-P energy: -61.247 tors. eta vs tors. theta energy: -122.877 Dist. restrs. and SS energy: 27.968 (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: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1631.984748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.984748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.265381 (E_RNA) where: Base-Base interactions energy: -1134.384 where: short stacking energy: -450.398 Base-Backbone interact. energy: -2.933 local terms energy: -528.948346 where: bonds (distance) C4'-P energy: -94.791 bonds (distance) P-C4' energy: -120.746 flat angles C4'-P-C4' energy: -107.885 flat angles P-C4'-P energy: -79.821 tors. eta vs tors. theta energy: -125.705 Dist. restrs. and SS energy: 34.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1421.498612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.498612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.416652 (E_RNA) where: Base-Base interactions energy: -996.395 where: short stacking energy: -398.119 Base-Backbone interact. energy: -1.344 local terms energy: -443.677004 where: bonds (distance) C4'-P energy: -84.997 bonds (distance) P-C4' energy: -95.717 flat angles C4'-P-C4' energy: -104.737 flat angles P-C4'-P energy: -60.197 tors. eta vs tors. theta energy: -98.029 Dist. restrs. and SS energy: 19.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -2274.639516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.639516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.311138 (E_RNA) where: Base-Base interactions energy: -1596.550 where: short stacking energy: -644.089 Base-Backbone interact. energy: 1.060 local terms energy: -703.820630 where: bonds (distance) C4'-P energy: -121.772 bonds (distance) P-C4' energy: -139.779 flat angles C4'-P-C4' energy: -149.539 flat angles P-C4'-P energy: -97.652 tors. eta vs tors. theta energy: -195.079 Dist. restrs. and SS energy: 24.672 (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: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -2174.500341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.500341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.773747 (E_RNA) where: Base-Base interactions energy: -1555.773 where: short stacking energy: -642.035 Base-Backbone interact. energy: 0.923 local terms energy: -630.923782 where: bonds (distance) C4'-P energy: -112.386 bonds (distance) P-C4' energy: -103.456 flat angles C4'-P-C4' energy: -131.920 flat angles P-C4'-P energy: -95.727 tors. eta vs tors. theta energy: -187.435 Dist. restrs. and SS energy: 11.273 (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: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -2136.086206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.086206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.857568 (E_RNA) where: Base-Base interactions energy: -1514.897 where: short stacking energy: -601.301 Base-Backbone interact. energy: 3.481 local terms energy: -638.440959 where: bonds (distance) C4'-P energy: -122.279 bonds (distance) P-C4' energy: -130.289 flat angles C4'-P-C4' energy: -128.331 flat angles P-C4'-P energy: -84.565 tors. eta vs tors. theta energy: -172.976 Dist. restrs. and SS energy: 13.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -2018.997496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.997496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.191666 (E_RNA) where: Base-Base interactions energy: -1414.071 where: short stacking energy: -576.042 Base-Backbone interact. energy: -2.696 local terms energy: -629.425343 where: bonds (distance) C4'-P energy: -132.668 bonds (distance) P-C4' energy: -124.110 flat angles C4'-P-C4' energy: -124.083 flat angles P-C4'-P energy: -93.586 tors. eta vs tors. theta energy: -154.979 Dist. restrs. and SS energy: 27.194 (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: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1940.400864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.400864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.024101 (E_RNA) where: Base-Base interactions energy: -1345.478 where: short stacking energy: -537.054 Base-Backbone interact. energy: -1.044 local terms energy: -614.502598 where: bonds (distance) C4'-P energy: -117.198 bonds (distance) P-C4' energy: -114.297 flat angles C4'-P-C4' energy: -133.964 flat angles P-C4'-P energy: -87.627 tors. eta vs tors. theta energy: -161.416 Dist. restrs. and SS energy: 20.623 (S_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: 426 Temperature: 1.150000 Total energy: -1874.486597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.486597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.918239 (E_RNA) where: Base-Base interactions energy: -1284.153 where: short stacking energy: -526.648 Base-Backbone interact. energy: -0.669 local terms energy: -601.096673 where: bonds (distance) C4'-P energy: -111.746 bonds (distance) P-C4' energy: -123.058 flat angles C4'-P-C4' energy: -121.486 flat angles P-C4'-P energy: -91.370 tors. eta vs tors. theta energy: -153.437 Dist. restrs. and SS energy: 11.432 (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: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1801.188900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.188900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.229488 (E_RNA) where: Base-Base interactions energy: -1295.721 where: short stacking energy: -515.664 Base-Backbone interact. energy: -0.470 local terms energy: -520.039339 where: bonds (distance) C4'-P energy: -96.367 bonds (distance) P-C4' energy: -104.013 flat angles C4'-P-C4' energy: -112.723 flat angles P-C4'-P energy: -69.176 tors. eta vs tors. theta energy: -137.761 Dist. restrs. and SS energy: 15.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1652.185179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.185179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.677334 (E_RNA) where: Base-Base interactions energy: -1167.936 where: short stacking energy: -462.865 Base-Backbone interact. energy: 7.586 local terms energy: -513.327497 where: bonds (distance) C4'-P energy: -108.343 bonds (distance) P-C4' energy: -103.471 flat angles C4'-P-C4' energy: -112.941 flat angles P-C4'-P energy: -67.801 tors. eta vs tors. theta energy: -120.772 Dist. restrs. and SS energy: 21.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1633.275167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.275167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.426440 (E_RNA) where: Base-Base interactions energy: -1173.025 where: short stacking energy: -469.839 Base-Backbone interact. energy: -1.567 local terms energy: -478.835152 where: bonds (distance) C4'-P energy: -90.043 bonds (distance) P-C4' energy: -82.866 flat angles C4'-P-C4' energy: -103.172 flat angles P-C4'-P energy: -68.320 tors. eta vs tors. theta energy: -134.433 Dist. restrs. and SS energy: 20.151 (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: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1372.882479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.882479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.179121 (E_RNA) where: Base-Base interactions energy: -984.261 where: short stacking energy: -390.906 Base-Backbone interact. energy: 6.247 local terms energy: -420.165460 where: bonds (distance) C4'-P energy: -84.695 bonds (distance) P-C4' energy: -72.561 flat angles C4'-P-C4' energy: -117.142 flat angles P-C4'-P energy: -57.185 tors. eta vs tors. theta energy: -88.582 Dist. restrs. and SS energy: 25.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -2247.798239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.798239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.769641 (E_RNA) where: Base-Base interactions energy: -1589.983 where: short stacking energy: -645.424 Base-Backbone interact. energy: -5.590 local terms energy: -681.196250 where: bonds (distance) C4'-P energy: -122.491 bonds (distance) P-C4' energy: -127.658 flat angles C4'-P-C4' energy: -151.470 flat angles P-C4'-P energy: -88.592 tors. eta vs tors. theta energy: -190.986 Dist. restrs. and SS energy: 28.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -2185.660939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.660939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.626417 (E_RNA) where: Base-Base interactions energy: -1537.763 where: short stacking energy: -598.786 Base-Backbone interact. energy: 0.040 local terms energy: -658.903407 where: bonds (distance) C4'-P energy: -128.127 bonds (distance) P-C4' energy: -126.867 flat angles C4'-P-C4' energy: -142.566 flat angles P-C4'-P energy: -80.634 tors. eta vs tors. theta energy: -180.709 Dist. restrs. and SS energy: 10.965 (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: 427 Temperature: 1.000000 Total energy: -2134.738746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.738746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.147890 (E_RNA) where: Base-Base interactions energy: -1510.987 where: short stacking energy: -619.557 Base-Backbone interact. energy: 2.956 local terms energy: -635.116143 where: bonds (distance) C4'-P energy: -115.563 bonds (distance) P-C4' energy: -112.547 flat angles C4'-P-C4' energy: -132.855 flat angles P-C4'-P energy: -94.568 tors. eta vs tors. theta energy: -179.583 Dist. restrs. and SS energy: 8.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -2014.312963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.312963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.963485 (E_RNA) where: Base-Base interactions energy: -1459.384 where: short stacking energy: -574.991 Base-Backbone interact. energy: 0.028 local terms energy: -576.607751 where: bonds (distance) C4'-P energy: -114.392 bonds (distance) P-C4' energy: -106.857 flat angles C4'-P-C4' energy: -131.292 flat angles P-C4'-P energy: -65.678 tors. eta vs tors. theta energy: -158.389 Dist. restrs. and SS energy: 21.651 (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: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1983.534002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.534002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.040138 (E_RNA) where: Base-Base interactions energy: -1376.038 where: short stacking energy: -548.672 Base-Backbone interact. energy: -3.343 local terms energy: -619.658821 where: bonds (distance) C4'-P energy: -111.477 bonds (distance) P-C4' energy: -115.107 flat angles C4'-P-C4' energy: -138.900 flat angles P-C4'-P energy: -93.029 tors. eta vs tors. theta energy: -161.146 Dist. restrs. and SS energy: 15.506 (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: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1900.775632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.775632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.980908 (E_RNA) where: Base-Base interactions energy: -1327.916 where: short stacking energy: -536.243 Base-Backbone interact. energy: -2.866 local terms energy: -582.198139 where: bonds (distance) C4'-P energy: -96.701 bonds (distance) P-C4' energy: -119.906 flat angles C4'-P-C4' energy: -115.502 flat angles P-C4'-P energy: -89.732 tors. eta vs tors. theta energy: -160.358 Dist. restrs. and SS energy: 12.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1820.846938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.846938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.834069 (E_RNA) where: Base-Base interactions energy: -1303.808 where: short stacking energy: -523.248 Base-Backbone interact. energy: -1.140 local terms energy: -531.885836 where: bonds (distance) C4'-P energy: -102.162 bonds (distance) P-C4' energy: -79.365 flat angles C4'-P-C4' energy: -133.409 flat angles P-C4'-P energy: -76.222 tors. eta vs tors. theta energy: -140.728 Dist. restrs. and SS energy: 15.987 (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: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1631.261879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.261879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.340240 (E_RNA) where: Base-Base interactions energy: -1142.281 where: short stacking energy: -434.118 Base-Backbone interact. energy: -1.174 local terms energy: -510.885154 where: bonds (distance) C4'-P energy: -103.202 bonds (distance) P-C4' energy: -109.560 flat angles C4'-P-C4' energy: -108.650 flat angles P-C4'-P energy: -72.646 tors. eta vs tors. theta energy: -116.827 Dist. restrs. and SS energy: 23.078 (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: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1566.932204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.932204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.445456 (E_RNA) where: Base-Base interactions energy: -1076.386 where: short stacking energy: -424.627 Base-Backbone interact. energy: -2.490 local terms energy: -518.568833 where: bonds (distance) C4'-P energy: -100.677 bonds (distance) P-C4' energy: -103.409 flat angles C4'-P-C4' energy: -113.540 flat angles P-C4'-P energy: -85.869 tors. eta vs tors. theta energy: -115.074 Dist. restrs. and SS energy: 30.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1374.958187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.958187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.655943 (E_RNA) where: Base-Base interactions energy: -1005.165 where: short stacking energy: -404.262 Base-Backbone interact. energy: 1.113 local terms energy: -410.603784 where: bonds (distance) C4'-P energy: -76.133 bonds (distance) P-C4' energy: -94.690 flat angles C4'-P-C4' energy: -99.194 flat angles P-C4'-P energy: -49.715 tors. eta vs tors. theta energy: -90.872 Dist. restrs. and SS energy: 39.698 (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: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -2243.811094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.811094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.033975 (E_RNA) where: Base-Base interactions energy: -1548.734 where: short stacking energy: -636.972 Base-Backbone interact. energy: -3.961 local terms energy: -701.338134 where: bonds (distance) C4'-P energy: -131.425 bonds (distance) P-C4' energy: -136.855 flat angles C4'-P-C4' energy: -145.383 flat angles P-C4'-P energy: -108.858 tors. eta vs tors. theta energy: -178.817 Dist. restrs. and SS energy: 10.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -2216.515522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.515522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.974794 (E_RNA) where: Base-Base interactions energy: -1552.143 where: short stacking energy: -637.801 Base-Backbone interact. energy: -1.135 local terms energy: -692.696836 where: bonds (distance) C4'-P energy: -123.939 bonds (distance) P-C4' energy: -133.295 flat angles C4'-P-C4' energy: -148.123 flat angles P-C4'-P energy: -89.938 tors. eta vs tors. theta energy: -197.402 Dist. restrs. and SS energy: 29.459 (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: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -2153.260886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.260886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.868409 (E_RNA) where: Base-Base interactions energy: -1530.678 where: short stacking energy: -637.695 Base-Backbone interact. energy: -2.228 local terms energy: -631.961933 where: bonds (distance) C4'-P energy: -110.456 bonds (distance) P-C4' energy: -117.434 flat angles C4'-P-C4' energy: -134.395 flat angles P-C4'-P energy: -84.703 tors. eta vs tors. theta energy: -184.974 Dist. restrs. and SS energy: 11.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -2043.712471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.712471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.908058 (E_RNA) where: Base-Base interactions energy: -1437.222 where: short stacking energy: -562.398 Base-Backbone interact. energy: -5.064 local terms energy: -621.621607 where: bonds (distance) C4'-P energy: -129.838 bonds (distance) P-C4' energy: -112.421 flat angles C4'-P-C4' energy: -125.693 flat angles P-C4'-P energy: -92.365 tors. eta vs tors. theta energy: -161.305 Dist. restrs. and SS energy: 20.196 (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: 428 Temperature: 1.100000 Total energy: -1951.361080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.361080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.809059 (E_RNA) where: Base-Base interactions energy: -1377.347 where: short stacking energy: -550.551 Base-Backbone interact. energy: 1.605 local terms energy: -591.066910 where: bonds (distance) C4'-P energy: -106.970 bonds (distance) P-C4' energy: -111.727 flat angles C4'-P-C4' energy: -128.467 flat angles P-C4'-P energy: -82.823 tors. eta vs tors. theta energy: -161.081 Dist. restrs. and SS energy: 15.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1891.999069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.999069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.552358 (E_RNA) where: Base-Base interactions energy: -1349.329 where: short stacking energy: -537.902 Base-Backbone interact. energy: -0.189 local terms energy: -554.034586 where: bonds (distance) C4'-P energy: -104.927 bonds (distance) P-C4' energy: -86.771 flat angles C4'-P-C4' energy: -128.447 flat angles P-C4'-P energy: -71.422 tors. eta vs tors. theta energy: -162.468 Dist. restrs. and SS energy: 11.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1810.832093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.832093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.006439 (E_RNA) where: Base-Base interactions energy: -1261.120 where: short stacking energy: -505.504 Base-Backbone interact. energy: -3.081 local terms energy: -554.805306 where: bonds (distance) C4'-P energy: -117.955 bonds (distance) P-C4' energy: -101.323 flat angles C4'-P-C4' energy: -123.073 flat angles P-C4'-P energy: -67.859 tors. eta vs tors. theta energy: -144.595 Dist. restrs. and SS energy: 8.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1674.027163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.027163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.211579 (E_RNA) where: Base-Base interactions energy: -1178.238 where: short stacking energy: -485.064 Base-Backbone interact. energy: -1.831 local terms energy: -519.143494 where: bonds (distance) C4'-P energy: -95.405 bonds (distance) P-C4' energy: -90.594 flat angles C4'-P-C4' energy: -121.365 flat angles P-C4'-P energy: -72.367 tors. eta vs tors. theta energy: -139.413 Dist. restrs. and SS energy: 25.184 (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: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1556.020830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.020830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.975891 (E_RNA) where: Base-Base interactions energy: -1104.529 where: short stacking energy: -426.639 Base-Backbone interact. energy: -1.639 local terms energy: -469.808561 where: bonds (distance) C4'-P energy: -96.485 bonds (distance) P-C4' energy: -106.811 flat angles C4'-P-C4' energy: -106.301 flat angles P-C4'-P energy: -56.652 tors. eta vs tors. theta energy: -103.560 Dist. restrs. and SS energy: 19.955 (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: 428 Temperature: 1.350000 Total energy: -1385.179572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.179572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.884447 (E_RNA) where: Base-Base interactions energy: -945.227 where: short stacking energy: -376.900 Base-Backbone interact. energy: -0.203 local terms energy: -471.453824 where: bonds (distance) C4'-P energy: -98.855 bonds (distance) P-C4' energy: -103.731 flat angles C4'-P-C4' energy: -103.466 flat angles P-C4'-P energy: -59.115 tors. eta vs tors. theta energy: -106.286 Dist. restrs. and SS energy: 31.705 (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: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -2253.757050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.757050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.910447 (E_RNA) where: Base-Base interactions energy: -1603.965 where: short stacking energy: -643.163 Base-Backbone interact. energy: -4.787 local terms energy: -656.159147 where: bonds (distance) C4'-P energy: -126.708 bonds (distance) P-C4' energy: -134.342 flat angles C4'-P-C4' energy: -141.174 flat angles P-C4'-P energy: -78.144 tors. eta vs tors. theta energy: -175.790 Dist. restrs. and SS energy: 11.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -2217.664533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.664533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.123220 (E_RNA) where: Base-Base interactions energy: -1565.545 where: short stacking energy: -645.869 Base-Backbone interact. energy: -2.489 local terms energy: -680.089387 where: bonds (distance) C4'-P energy: -128.701 bonds (distance) P-C4' energy: -123.730 flat angles C4'-P-C4' energy: -137.230 flat angles P-C4'-P energy: -94.821 tors. eta vs tors. theta energy: -195.608 Dist. restrs. and SS energy: 30.459 (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: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -2128.095219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.095219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.382095 (E_RNA) where: Base-Base interactions energy: -1515.763 where: short stacking energy: -603.443 Base-Backbone interact. energy: 0.886 local terms energy: -622.505959 where: bonds (distance) C4'-P energy: -127.355 bonds (distance) P-C4' energy: -104.617 flat angles C4'-P-C4' energy: -128.111 flat angles P-C4'-P energy: -83.308 tors. eta vs tors. theta energy: -179.114 Dist. restrs. and SS energy: 9.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -2030.542715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.542715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.732941 (E_RNA) where: Base-Base interactions energy: -1452.500 where: short stacking energy: -555.346 Base-Backbone interact. energy: -4.042 local terms energy: -593.190401 where: bonds (distance) C4'-P energy: -109.779 bonds (distance) P-C4' energy: -116.717 flat angles C4'-P-C4' energy: -125.638 flat angles P-C4'-P energy: -87.415 tors. eta vs tors. theta energy: -153.641 Dist. restrs. and SS energy: 19.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1943.358890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.358890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.748875 (E_RNA) where: Base-Base interactions energy: -1359.803 where: short stacking energy: -556.617 Base-Backbone interact. energy: -1.259 local terms energy: -601.686807 where: bonds (distance) C4'-P energy: -107.364 bonds (distance) P-C4' energy: -126.274 flat angles C4'-P-C4' energy: -138.444 flat angles P-C4'-P energy: -73.214 tors. eta vs tors. theta energy: -156.391 Dist. restrs. and SS energy: 19.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1866.102680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.102680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.911979 (E_RNA) where: Base-Base interactions energy: -1286.921 where: short stacking energy: -527.420 Base-Backbone interact. energy: -0.653 local terms energy: -594.337886 where: bonds (distance) C4'-P energy: -108.907 bonds (distance) P-C4' energy: -116.401 flat angles C4'-P-C4' energy: -134.307 flat angles P-C4'-P energy: -79.912 tors. eta vs tors. theta energy: -154.811 Dist. restrs. and SS energy: 15.809 (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: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1817.655674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.655674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.266605 (E_RNA) where: Base-Base interactions energy: -1260.582 where: short stacking energy: -498.304 Base-Backbone interact. energy: -3.403 local terms energy: -568.281780 where: bonds (distance) C4'-P energy: -91.305 bonds (distance) P-C4' energy: -113.556 flat angles C4'-P-C4' energy: -133.263 flat angles P-C4'-P energy: -73.089 tors. eta vs tors. theta energy: -157.069 Dist. restrs. and SS energy: 14.611 (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: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1709.883246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.883246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.426310 (E_RNA) where: Base-Base interactions energy: -1214.502 where: short stacking energy: -491.617 Base-Backbone interact. energy: 1.538 local terms energy: -517.462602 where: bonds (distance) C4'-P energy: -96.760 bonds (distance) P-C4' energy: -108.824 flat angles C4'-P-C4' energy: -111.611 flat angles P-C4'-P energy: -66.121 tors. eta vs tors. theta energy: -134.146 Dist. restrs. and SS energy: 20.543 (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: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1573.305702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.305702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.486871 (E_RNA) where: Base-Base interactions energy: -1115.273 where: short stacking energy: -448.220 Base-Backbone interact. energy: -0.070 local terms energy: -488.143106 where: bonds (distance) C4'-P energy: -83.796 bonds (distance) P-C4' energy: -104.632 flat angles C4'-P-C4' energy: -129.613 flat angles P-C4'-P energy: -66.460 tors. eta vs tors. theta energy: -103.642 Dist. restrs. and SS energy: 30.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1363.882923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.882923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.806447 (E_RNA) where: Base-Base interactions energy: -963.226 where: short stacking energy: -378.661 Base-Backbone interact. energy: 7.705 local terms energy: -426.285286 where: bonds (distance) C4'-P energy: -91.903 bonds (distance) P-C4' energy: -91.903 flat angles C4'-P-C4' energy: -91.608 flat angles P-C4'-P energy: -67.798 tors. eta vs tors. theta energy: -83.074 Dist. restrs. and SS energy: 17.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -2230.190377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.190377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.294175 (E_RNA) where: Base-Base interactions energy: -1582.430 where: short stacking energy: -645.634 Base-Backbone interact. energy: -1.428 local terms energy: -658.436445 where: bonds (distance) C4'-P energy: -132.031 bonds (distance) P-C4' energy: -119.372 flat angles C4'-P-C4' energy: -137.034 flat angles P-C4'-P energy: -88.425 tors. eta vs tors. theta energy: -181.575 Dist. restrs. and SS energy: 12.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -2201.412236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.412236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.229105 (E_RNA) where: Base-Base interactions energy: -1542.823 where: short stacking energy: -632.554 Base-Backbone interact. energy: -4.904 local terms energy: -681.501983 where: bonds (distance) C4'-P energy: -116.550 bonds (distance) P-C4' energy: -133.578 flat angles C4'-P-C4' energy: -141.712 flat angles P-C4'-P energy: -99.067 tors. eta vs tors. theta energy: -190.596 Dist. restrs. and SS energy: 27.817 (S_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: 430 Temperature: 1.000000 Total energy: -2148.441559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.441559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.814842 (E_RNA) where: Base-Base interactions energy: -1516.624 where: short stacking energy: -613.891 Base-Backbone interact. energy: -1.377 local terms energy: -641.813968 where: bonds (distance) C4'-P energy: -118.206 bonds (distance) P-C4' energy: -106.606 flat angles C4'-P-C4' energy: -154.066 flat angles P-C4'-P energy: -91.329 tors. eta vs tors. theta energy: -171.607 Dist. restrs. and SS energy: 11.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -2076.694986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.694986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.358369 (E_RNA) where: Base-Base interactions energy: -1457.223 where: short stacking energy: -573.622 Base-Backbone interact. energy: -1.198 local terms energy: -645.937373 where: bonds (distance) C4'-P energy: -130.876 bonds (distance) P-C4' energy: -128.770 flat angles C4'-P-C4' energy: -123.116 flat angles P-C4'-P energy: -87.321 tors. eta vs tors. theta energy: -175.854 Dist. restrs. and SS energy: 27.663 (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: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1958.124421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.124421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.455559 (E_RNA) where: Base-Base interactions energy: -1386.960 where: short stacking energy: -551.444 Base-Backbone interact. energy: 1.353 local terms energy: -590.848520 where: bonds (distance) C4'-P energy: -111.825 bonds (distance) P-C4' energy: -99.068 flat angles C4'-P-C4' energy: -127.744 flat angles P-C4'-P energy: -90.939 tors. eta vs tors. theta energy: -161.272 Dist. restrs. and SS energy: 18.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1870.605812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.605812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.218774 (E_RNA) where: Base-Base interactions energy: -1346.719 where: short stacking energy: -538.802 Base-Backbone interact. energy: -3.955 local terms energy: -527.544985 where: bonds (distance) C4'-P energy: -86.513 bonds (distance) P-C4' energy: -95.857 flat angles C4'-P-C4' energy: -115.224 flat angles P-C4'-P energy: -71.347 tors. eta vs tors. theta energy: -158.604 Dist. restrs. and SS energy: 7.613 (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: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1781.092027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.092027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.703405 (E_RNA) where: Base-Base interactions energy: -1234.516 where: short stacking energy: -483.962 Base-Backbone interact. energy: 0.612 local terms energy: -559.799866 where: bonds (distance) C4'-P energy: -98.990 bonds (distance) P-C4' energy: -105.301 flat angles C4'-P-C4' energy: -118.392 flat angles P-C4'-P energy: -88.889 tors. eta vs tors. theta energy: -148.228 Dist. restrs. and SS energy: 12.611 (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: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1669.847784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.847784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.167281 (E_RNA) where: Base-Base interactions energy: -1188.463 where: short stacking energy: -474.022 Base-Backbone interact. energy: 1.868 local terms energy: -513.572068 where: bonds (distance) C4'-P energy: -99.704 bonds (distance) P-C4' energy: -102.875 flat angles C4'-P-C4' energy: -123.181 flat angles P-C4'-P energy: -64.403 tors. eta vs tors. theta energy: -123.409 Dist. restrs. and SS energy: 30.319 (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: 430 Temperature: 1.300000 Total energy: -1504.649310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.649310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.334567 (E_RNA) where: Base-Base interactions energy: -1047.381 where: short stacking energy: -424.045 Base-Backbone interact. energy: -1.742 local terms energy: -492.211977 where: bonds (distance) C4'-P energy: -118.379 bonds (distance) P-C4' energy: -113.535 flat angles C4'-P-C4' energy: -94.317 flat angles P-C4'-P energy: -57.913 tors. eta vs tors. theta energy: -108.067 Dist. restrs. and SS energy: 36.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1345.402552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.402552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.583452 (E_RNA) where: Base-Base interactions energy: -944.756 where: short stacking energy: -385.295 Base-Backbone interact. energy: 5.767 local terms energy: -444.594445 where: bonds (distance) C4'-P energy: -106.368 bonds (distance) P-C4' energy: -95.588 flat angles C4'-P-C4' energy: -99.274 flat angles P-C4'-P energy: -47.897 tors. eta vs tors. theta energy: -95.467 Dist. restrs. and SS energy: 38.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -2242.902364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.902364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.369521 (E_RNA) where: Base-Base interactions energy: -1594.359 where: short stacking energy: -645.796 Base-Backbone interact. energy: -3.348 local terms energy: -662.662999 where: bonds (distance) C4'-P energy: -140.288 bonds (distance) P-C4' energy: -119.331 flat angles C4'-P-C4' energy: -138.746 flat angles P-C4'-P energy: -78.754 tors. eta vs tors. theta energy: -185.545 Dist. restrs. and SS energy: 17.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -2192.774173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.774173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.699794 (E_RNA) where: Base-Base interactions energy: -1546.680 where: short stacking energy: -637.994 Base-Backbone interact. energy: 1.451 local terms energy: -675.470509 where: bonds (distance) C4'-P energy: -120.194 bonds (distance) P-C4' energy: -135.194 flat angles C4'-P-C4' energy: -139.805 flat angles P-C4'-P energy: -91.216 tors. eta vs tors. theta energy: -189.061 Dist. restrs. and SS energy: 27.926 (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: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -2114.484748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.484748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.818705 (E_RNA) where: Base-Base interactions energy: -1479.886 where: short stacking energy: -583.948 Base-Backbone interact. energy: -0.401 local terms energy: -646.531807 where: bonds (distance) C4'-P energy: -127.187 bonds (distance) P-C4' energy: -113.768 flat angles C4'-P-C4' energy: -146.521 flat angles P-C4'-P energy: -88.188 tors. eta vs tors. theta energy: -170.869 Dist. restrs. and SS energy: 12.334 (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: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -2042.003857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.003857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.820259 (E_RNA) where: Base-Base interactions energy: -1451.631 where: short stacking energy: -567.663 Base-Backbone interact. energy: -1.782 local terms energy: -615.407460 where: bonds (distance) C4'-P energy: -117.222 bonds (distance) P-C4' energy: -95.743 flat angles C4'-P-C4' energy: -143.510 flat angles P-C4'-P energy: -78.949 tors. eta vs tors. theta energy: -179.982 Dist. restrs. and SS energy: 26.816 (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: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1992.946816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.946816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.866508 (E_RNA) where: Base-Base interactions energy: -1394.663 where: short stacking energy: -568.528 Base-Backbone interact. energy: -2.094 local terms energy: -614.109405 where: bonds (distance) C4'-P energy: -112.922 bonds (distance) P-C4' energy: -111.130 flat angles C4'-P-C4' energy: -134.653 flat angles P-C4'-P energy: -86.284 tors. eta vs tors. theta energy: -169.120 Dist. restrs. and SS energy: 17.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1884.021465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.021465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.582662 (E_RNA) where: Base-Base interactions energy: -1310.559 where: short stacking energy: -534.011 Base-Backbone interact. energy: -1.322 local terms energy: -584.702224 where: bonds (distance) C4'-P energy: -117.600 bonds (distance) P-C4' energy: -109.545 flat angles C4'-P-C4' energy: -122.204 flat angles P-C4'-P energy: -70.235 tors. eta vs tors. theta energy: -165.118 Dist. restrs. and SS energy: 12.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1822.614152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.614152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.568270 (E_RNA) where: Base-Base interactions energy: -1288.006 where: short stacking energy: -499.117 Base-Backbone interact. energy: -0.348 local terms energy: -548.214909 where: bonds (distance) C4'-P energy: -111.266 bonds (distance) P-C4' energy: -117.966 flat angles C4'-P-C4' energy: -111.913 flat angles P-C4'-P energy: -70.031 tors. eta vs tors. theta energy: -137.040 Dist. restrs. and SS energy: 13.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1665.808601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.808601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.794520 (E_RNA) where: Base-Base interactions energy: -1184.764 where: short stacking energy: -487.842 Base-Backbone interact. energy: 1.150 local terms energy: -523.180676 where: bonds (distance) C4'-P energy: -105.788 bonds (distance) P-C4' energy: -100.381 flat angles C4'-P-C4' energy: -108.841 flat angles P-C4'-P energy: -72.539 tors. eta vs tors. theta energy: -135.632 Dist. restrs. and SS energy: 40.986 (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: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1558.529616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.529616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.134358 (E_RNA) where: Base-Base interactions energy: -1102.260 where: short stacking energy: -435.755 Base-Backbone interact. energy: 1.458 local terms energy: -491.332992 where: bonds (distance) C4'-P energy: -87.929 bonds (distance) P-C4' energy: -106.389 flat angles C4'-P-C4' energy: -111.537 flat angles P-C4'-P energy: -79.042 tors. eta vs tors. theta energy: -106.436 Dist. restrs. and SS energy: 33.605 (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: 431 Temperature: 1.350000 Total energy: -1388.569949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.569949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.121838 (E_RNA) where: Base-Base interactions energy: -995.675 where: short stacking energy: -377.440 Base-Backbone interact. energy: 7.629 local terms energy: -428.075696 where: bonds (distance) C4'-P energy: -75.817 bonds (distance) P-C4' energy: -88.356 flat angles C4'-P-C4' energy: -102.584 flat angles P-C4'-P energy: -45.674 tors. eta vs tors. theta energy: -115.644 Dist. restrs. and SS energy: 27.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -2221.840263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.840263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.392907 (E_RNA) where: Base-Base interactions energy: -1566.303 where: short stacking energy: -631.371 Base-Backbone interact. energy: -0.644 local terms energy: -667.445866 where: bonds (distance) C4'-P energy: -127.088 bonds (distance) P-C4' energy: -137.768 flat angles C4'-P-C4' energy: -149.048 flat angles P-C4'-P energy: -79.637 tors. eta vs tors. theta energy: -173.906 Dist. restrs. and SS energy: 12.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -2218.791749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.791749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.465944 (E_RNA) where: Base-Base interactions energy: -1557.743 where: short stacking energy: -654.130 Base-Backbone interact. energy: -1.558 local terms energy: -686.164538 where: bonds (distance) C4'-P energy: -121.201 bonds (distance) P-C4' energy: -120.242 flat angles C4'-P-C4' energy: -151.789 flat angles P-C4'-P energy: -99.318 tors. eta vs tors. theta energy: -193.615 Dist. restrs. and SS energy: 26.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -2127.771963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.771963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.025106 (E_RNA) where: Base-Base interactions energy: -1528.414 where: short stacking energy: -613.437 Base-Backbone interact. energy: -2.844 local terms energy: -607.766802 where: bonds (distance) C4'-P energy: -102.443 bonds (distance) P-C4' energy: -111.491 flat angles C4'-P-C4' energy: -133.991 flat angles P-C4'-P energy: -85.777 tors. eta vs tors. theta energy: -174.065 Dist. restrs. and SS energy: 11.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -2021.643558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.643558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.870482 (E_RNA) where: Base-Base interactions energy: -1455.131 where: short stacking energy: -597.652 Base-Backbone interact. energy: 1.024 local terms energy: -588.763159 where: bonds (distance) C4'-P energy: -122.792 bonds (distance) P-C4' energy: -110.009 flat angles C4'-P-C4' energy: -130.961 flat angles P-C4'-P energy: -59.986 tors. eta vs tors. theta energy: -165.015 Dist. restrs. and SS energy: 21.227 (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: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1949.270073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.270073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.825811 (E_RNA) where: Base-Base interactions energy: -1361.662 where: short stacking energy: -545.204 Base-Backbone interact. energy: -4.892 local terms energy: -594.271636 where: bonds (distance) C4'-P energy: -97.776 bonds (distance) P-C4' energy: -118.080 flat angles C4'-P-C4' energy: -132.333 flat angles P-C4'-P energy: -90.545 tors. eta vs tors. theta energy: -155.538 Dist. restrs. and SS energy: 11.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1889.656584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.656584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.832608 (E_RNA) where: Base-Base interactions energy: -1330.245 where: short stacking energy: -533.509 Base-Backbone interact. energy: 2.957 local terms energy: -583.544642 where: bonds (distance) C4'-P energy: -114.260 bonds (distance) P-C4' energy: -106.061 flat angles C4'-P-C4' energy: -122.122 flat angles P-C4'-P energy: -87.250 tors. eta vs tors. theta energy: -153.851 Dist. restrs. and SS energy: 21.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1747.882021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.882021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.327938 (E_RNA) where: Base-Base interactions energy: -1230.658 where: short stacking energy: -483.903 Base-Backbone interact. energy: -0.790 local terms energy: -527.879921 where: bonds (distance) C4'-P energy: -104.286 bonds (distance) P-C4' energy: -106.723 flat angles C4'-P-C4' energy: -125.001 flat angles P-C4'-P energy: -71.656 tors. eta vs tors. theta energy: -120.214 Dist. restrs. and SS energy: 11.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1647.470399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.470399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.262803 (E_RNA) where: Base-Base interactions energy: -1188.295 where: short stacking energy: -483.332 Base-Backbone interact. energy: -0.849 local terms energy: -498.118572 where: bonds (distance) C4'-P energy: -101.373 bonds (distance) P-C4' energy: -101.388 flat angles C4'-P-C4' energy: -110.651 flat angles P-C4'-P energy: -54.576 tors. eta vs tors. theta energy: -130.131 Dist. restrs. and SS energy: 39.792 (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: 432 Temperature: 1.300000 Total energy: -1506.577665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.577665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.803846 (E_RNA) where: Base-Base interactions energy: -1093.086 where: short stacking energy: -440.193 Base-Backbone interact. energy: -1.279 local terms energy: -444.438868 where: bonds (distance) C4'-P energy: -82.857 bonds (distance) P-C4' energy: -83.654 flat angles C4'-P-C4' energy: -97.908 flat angles P-C4'-P energy: -64.846 tors. eta vs tors. theta energy: -115.174 Dist. restrs. and SS energy: 32.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1490.451888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.451888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.566566 (E_RNA) where: Base-Base interactions energy: -1021.030 where: short stacking energy: -403.290 Base-Backbone interact. energy: -6.099 local terms energy: -498.436649 where: bonds (distance) C4'-P energy: -104.163 bonds (distance) P-C4' energy: -105.048 flat angles C4'-P-C4' energy: -112.579 flat angles P-C4'-P energy: -61.759 tors. eta vs tors. theta energy: -114.888 Dist. restrs. and SS energy: 35.115 (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: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -2201.388397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.388397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.464064 (E_RNA) where: Base-Base interactions energy: -1551.278 where: short stacking energy: -628.985 Base-Backbone interact. energy: -0.640 local terms energy: -662.545888 where: bonds (distance) C4'-P energy: -132.497 bonds (distance) P-C4' energy: -111.140 flat angles C4'-P-C4' energy: -140.527 flat angles P-C4'-P energy: -99.941 tors. eta vs tors. theta energy: -178.440 Dist. restrs. and SS energy: 13.076 (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: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -2207.905039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.905039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.754204 (E_RNA) where: Base-Base interactions energy: -1568.640 where: short stacking energy: -651.737 Base-Backbone interact. energy: -2.270 local terms energy: -664.844163 where: bonds (distance) C4'-P energy: -119.379 bonds (distance) P-C4' energy: -123.827 flat angles C4'-P-C4' energy: -136.899 flat angles P-C4'-P energy: -93.819 tors. eta vs tors. theta energy: -190.922 Dist. restrs. and SS energy: 27.849 (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: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -2121.176902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.176902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.261687 (E_RNA) where: Base-Base interactions energy: -1471.188 where: short stacking energy: -609.845 Base-Backbone interact. energy: -3.491 local terms energy: -658.582459 where: bonds (distance) C4'-P energy: -128.607 bonds (distance) P-C4' energy: -115.534 flat angles C4'-P-C4' energy: -143.795 flat angles P-C4'-P energy: -98.823 tors. eta vs tors. theta energy: -171.824 Dist. restrs. and SS energy: 12.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -2028.938385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.938385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.127698 (E_RNA) where: Base-Base interactions energy: -1443.177 where: short stacking energy: -581.614 Base-Backbone interact. energy: -0.108 local terms energy: -607.843334 where: bonds (distance) C4'-P energy: -111.990 bonds (distance) P-C4' energy: -125.613 flat angles C4'-P-C4' energy: -139.702 flat angles P-C4'-P energy: -67.490 tors. eta vs tors. theta energy: -163.049 Dist. restrs. and SS energy: 22.189 (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: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1939.997311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.997311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.652047 (E_RNA) where: Base-Base interactions energy: -1350.504 where: short stacking energy: -558.789 Base-Backbone interact. energy: 0.360 local terms energy: -601.507313 where: bonds (distance) C4'-P energy: -108.574 bonds (distance) P-C4' energy: -118.345 flat angles C4'-P-C4' energy: -136.724 flat angles P-C4'-P energy: -81.533 tors. eta vs tors. theta energy: -156.332 Dist. restrs. and SS energy: 11.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1921.409425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.409425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.759071 (E_RNA) where: Base-Base interactions energy: -1370.085 where: short stacking energy: -541.648 Base-Backbone interact. energy: -0.959 local terms energy: -577.714771 where: bonds (distance) C4'-P energy: -101.915 bonds (distance) P-C4' energy: -118.858 flat angles C4'-P-C4' energy: -126.836 flat angles P-C4'-P energy: -70.217 tors. eta vs tors. theta energy: -159.889 Dist. restrs. and SS energy: 27.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1791.182431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.182431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.745542 (E_RNA) where: Base-Base interactions energy: -1284.836 where: short stacking energy: -497.422 Base-Backbone interact. energy: 4.248 local terms energy: -525.157257 where: bonds (distance) C4'-P energy: -95.874 bonds (distance) P-C4' energy: -105.707 flat angles C4'-P-C4' energy: -112.378 flat angles P-C4'-P energy: -84.143 tors. eta vs tors. theta energy: -127.055 Dist. restrs. and SS energy: 14.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1650.129227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.129227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.238193 (E_RNA) where: Base-Base interactions energy: -1163.987 where: short stacking energy: -442.850 Base-Backbone interact. energy: -2.356 local terms energy: -508.894943 where: bonds (distance) C4'-P energy: -96.320 bonds (distance) P-C4' energy: -110.909 flat angles C4'-P-C4' energy: -100.382 flat angles P-C4'-P energy: -83.815 tors. eta vs tors. theta energy: -117.469 Dist. restrs. and SS energy: 25.109 (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: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1592.620100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.620100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.240610 (E_RNA) where: Base-Base interactions energy: -1129.487 where: short stacking energy: -460.383 Base-Backbone interact. energy: -3.658 local terms energy: -487.095650 where: bonds (distance) C4'-P energy: -105.610 bonds (distance) P-C4' energy: -89.490 flat angles C4'-P-C4' energy: -111.521 flat angles P-C4'-P energy: -59.557 tors. eta vs tors. theta energy: -120.919 Dist. restrs. and SS energy: 27.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1431.501985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.501985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.307763 (E_RNA) where: Base-Base interactions energy: -968.163 where: short stacking energy: -391.150 Base-Backbone interact. energy: 2.003 local terms energy: -497.148278 where: bonds (distance) C4'-P energy: -106.994 bonds (distance) P-C4' energy: -94.228 flat angles C4'-P-C4' energy: -114.399 flat angles P-C4'-P energy: -72.482 tors. eta vs tors. theta energy: -109.045 Dist. restrs. and SS energy: 31.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -2243.213108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.213108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.087413 (E_RNA) where: Base-Base interactions energy: -1582.859 where: short stacking energy: -645.156 Base-Backbone interact. energy: -1.977 local terms energy: -669.252074 where: bonds (distance) C4'-P energy: -127.368 bonds (distance) P-C4' energy: -117.272 flat angles C4'-P-C4' energy: -138.851 flat angles P-C4'-P energy: -105.930 tors. eta vs tors. theta energy: -179.832 Dist. restrs. and SS energy: 10.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -2200.354864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.354864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.231993 (E_RNA) where: Base-Base interactions energy: -1578.497 where: short stacking energy: -654.021 Base-Backbone interact. energy: -2.246 local terms energy: -649.488986 where: bonds (distance) C4'-P energy: -110.833 bonds (distance) P-C4' energy: -117.428 flat angles C4'-P-C4' energy: -148.772 flat angles P-C4'-P energy: -89.823 tors. eta vs tors. theta energy: -182.632 Dist. restrs. and SS energy: 29.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -2108.377803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.377803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.704189 (E_RNA) where: Base-Base interactions energy: -1500.715 where: short stacking energy: -597.767 Base-Backbone interact. energy: -1.523 local terms energy: -617.466041 where: bonds (distance) C4'-P energy: -109.900 bonds (distance) P-C4' energy: -121.512 flat angles C4'-P-C4' energy: -129.992 flat angles P-C4'-P energy: -87.889 tors. eta vs tors. theta energy: -168.173 Dist. restrs. and SS energy: 11.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -2004.043739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.043739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.220637 (E_RNA) where: Base-Base interactions energy: -1421.960 where: short stacking energy: -561.964 Base-Backbone interact. energy: -3.758 local terms energy: -600.502510 where: bonds (distance) C4'-P energy: -121.459 bonds (distance) P-C4' energy: -118.927 flat angles C4'-P-C4' energy: -132.221 flat angles P-C4'-P energy: -64.901 tors. eta vs tors. theta energy: -162.994 Dist. restrs. and SS energy: 22.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1928.034092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.034092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.287348 (E_RNA) where: Base-Base interactions energy: -1345.189 where: short stacking energy: -533.399 Base-Backbone interact. energy: 3.718 local terms energy: -606.816399 where: bonds (distance) C4'-P energy: -99.611 bonds (distance) P-C4' energy: -114.839 flat angles C4'-P-C4' energy: -140.436 flat angles P-C4'-P energy: -95.268 tors. eta vs tors. theta energy: -156.662 Dist. restrs. and SS energy: 20.253 (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: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1836.011051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.011051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.566260 (E_RNA) where: Base-Base interactions energy: -1297.070 where: short stacking energy: -531.257 Base-Backbone interact. energy: -0.539 local terms energy: -557.957667 where: bonds (distance) C4'-P energy: -99.970 bonds (distance) P-C4' energy: -107.000 flat angles C4'-P-C4' energy: -113.319 flat angles P-C4'-P energy: -84.849 tors. eta vs tors. theta energy: -152.819 Dist. restrs. and SS energy: 19.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1823.325981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.325981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.712956 (E_RNA) where: Base-Base interactions energy: -1321.474 where: short stacking energy: -515.455 Base-Backbone interact. energy: 1.428 local terms energy: -515.666851 where: bonds (distance) C4'-P energy: -89.851 bonds (distance) P-C4' energy: -103.706 flat angles C4'-P-C4' energy: -110.365 flat angles P-C4'-P energy: -72.975 tors. eta vs tors. theta energy: -138.770 Dist. restrs. and SS energy: 12.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1672.917543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.917543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.650612 (E_RNA) where: Base-Base interactions energy: -1203.686 where: short stacking energy: -468.841 Base-Backbone interact. energy: -0.324 local terms energy: -505.640370 where: bonds (distance) C4'-P energy: -119.742 bonds (distance) P-C4' energy: -82.532 flat angles C4'-P-C4' energy: -118.286 flat angles P-C4'-P energy: -61.458 tors. eta vs tors. theta energy: -123.623 Dist. restrs. and SS energy: 36.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1589.789862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.789862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.547387 (E_RNA) where: Base-Base interactions energy: -1116.591 where: short stacking energy: -449.113 Base-Backbone interact. energy: -2.665 local terms energy: -502.291399 where: bonds (distance) C4'-P energy: -93.629 bonds (distance) P-C4' energy: -99.770 flat angles C4'-P-C4' energy: -116.397 flat angles P-C4'-P energy: -76.235 tors. eta vs tors. theta energy: -116.261 Dist. restrs. and SS energy: 31.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1439.028619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.028619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.082096 (E_RNA) where: Base-Base interactions energy: -1003.290 where: short stacking energy: -391.022 Base-Backbone interact. energy: -1.280 local terms energy: -463.512959 where: bonds (distance) C4'-P energy: -91.321 bonds (distance) P-C4' energy: -108.408 flat angles C4'-P-C4' energy: -116.019 flat angles P-C4'-P energy: -55.177 tors. eta vs tors. theta energy: -92.588 Dist. restrs. and SS energy: 29.053 (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: 435 Temperature: 0.900000 Total energy: -2214.836471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.836471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.137695 (E_RNA) where: Base-Base interactions energy: -1558.275 where: short stacking energy: -628.600 Base-Backbone interact. energy: 1.801 local terms energy: -667.663715 where: bonds (distance) C4'-P energy: -124.153 bonds (distance) P-C4' energy: -120.520 flat angles C4'-P-C4' energy: -148.721 flat angles P-C4'-P energy: -96.236 tors. eta vs tors. theta energy: -178.034 Dist. restrs. and SS energy: 9.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -2191.072409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.072409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.229616 (E_RNA) where: Base-Base interactions energy: -1555.634 where: short stacking energy: -645.912 Base-Backbone interact. energy: -1.284 local terms energy: -645.311228 where: bonds (distance) C4'-P energy: -119.475 bonds (distance) P-C4' energy: -126.046 flat angles C4'-P-C4' energy: -134.660 flat angles P-C4'-P energy: -86.650 tors. eta vs tors. theta energy: -178.481 Dist. restrs. and SS energy: 11.157 (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: 435 Temperature: 1.000000 Total energy: -2112.728687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.728687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.827921 (E_RNA) where: Base-Base interactions energy: -1462.112 where: short stacking energy: -577.001 Base-Backbone interact. energy: -3.657 local terms energy: -674.059029 where: bonds (distance) C4'-P energy: -130.475 bonds (distance) P-C4' energy: -129.558 flat angles C4'-P-C4' energy: -137.303 flat angles P-C4'-P energy: -93.066 tors. eta vs tors. theta energy: -183.656 Dist. restrs. and SS energy: 27.099 (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: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -2015.255505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.255505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.614185 (E_RNA) where: Base-Base interactions energy: -1440.599 where: short stacking energy: -580.421 Base-Backbone interact. energy: -4.101 local terms energy: -595.913978 where: bonds (distance) C4'-P energy: -114.702 bonds (distance) P-C4' energy: -122.034 flat angles C4'-P-C4' energy: -120.531 flat angles P-C4'-P energy: -74.605 tors. eta vs tors. theta energy: -164.042 Dist. restrs. and SS energy: 25.359 (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: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1905.065136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.065136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.097593 (E_RNA) where: Base-Base interactions energy: -1331.081 where: short stacking energy: -546.918 Base-Backbone interact. energy: 0.693 local terms energy: -596.709456 where: bonds (distance) C4'-P energy: -111.240 bonds (distance) P-C4' energy: -120.634 flat angles C4'-P-C4' energy: -129.366 flat angles P-C4'-P energy: -79.294 tors. eta vs tors. theta energy: -156.175 Dist. restrs. and SS energy: 22.032 (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: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1840.227596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.227596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.465121 (E_RNA) where: Base-Base interactions energy: -1288.384 where: short stacking energy: -531.562 Base-Backbone interact. energy: -1.572 local terms energy: -563.509200 where: bonds (distance) C4'-P energy: -109.647 bonds (distance) P-C4' energy: -104.049 flat angles C4'-P-C4' energy: -128.467 flat angles P-C4'-P energy: -63.751 tors. eta vs tors. theta energy: -157.594 Dist. restrs. and SS energy: 13.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1779.022712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.022712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.959254 (E_RNA) where: Base-Base interactions energy: -1285.869 where: short stacking energy: -522.379 Base-Backbone interact. energy: -3.687 local terms energy: -500.403670 where: bonds (distance) C4'-P energy: -93.415 bonds (distance) P-C4' energy: -100.854 flat angles C4'-P-C4' energy: -111.472 flat angles P-C4'-P energy: -57.227 tors. eta vs tors. theta energy: -137.435 Dist. restrs. and SS energy: 10.937 (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: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1672.451252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.451252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.933796 (E_RNA) where: Base-Base interactions energy: -1188.058 where: short stacking energy: -479.756 Base-Backbone interact. energy: 5.071 local terms energy: -515.946741 where: bonds (distance) C4'-P energy: -109.017 bonds (distance) P-C4' energy: -101.013 flat angles C4'-P-C4' energy: -118.643 flat angles P-C4'-P energy: -59.498 tors. eta vs tors. theta energy: -127.776 Dist. restrs. and SS energy: 26.483 (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: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1558.088724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.088724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.605524 (E_RNA) where: Base-Base interactions energy: -1101.647 where: short stacking energy: -452.852 Base-Backbone interact. energy: 0.280 local terms energy: -482.238164 where: bonds (distance) C4'-P energy: -95.811 bonds (distance) P-C4' energy: -69.252 flat angles C4'-P-C4' energy: -123.875 flat angles P-C4'-P energy: -66.427 tors. eta vs tors. theta energy: -126.875 Dist. restrs. and SS energy: 25.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1507.397556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.397556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.023139 (E_RNA) where: Base-Base interactions energy: -1040.179 where: short stacking energy: -435.093 Base-Backbone interact. energy: -4.755 local terms energy: -478.089008 where: bonds (distance) C4'-P energy: -112.846 bonds (distance) P-C4' energy: -76.056 flat angles C4'-P-C4' energy: -116.315 flat angles P-C4'-P energy: -61.464 tors. eta vs tors. theta energy: -111.408 Dist. restrs. and SS energy: 15.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -2231.905759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.905759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.402795 (E_RNA) where: Base-Base interactions energy: -1578.246 where: short stacking energy: -637.505 Base-Backbone interact. energy: -1.871 local terms energy: -663.285141 where: bonds (distance) C4'-P energy: -121.091 bonds (distance) P-C4' energy: -119.257 flat angles C4'-P-C4' energy: -145.856 flat angles P-C4'-P energy: -96.606 tors. eta vs tors. theta energy: -180.476 Dist. restrs. and SS energy: 11.497 (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: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -2187.276838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.276838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.608543 (E_RNA) where: Base-Base interactions energy: -1547.536 where: short stacking energy: -631.842 Base-Backbone interact. energy: -4.520 local terms energy: -646.552866 where: bonds (distance) C4'-P energy: -117.684 bonds (distance) P-C4' energy: -129.784 flat angles C4'-P-C4' energy: -127.605 flat angles P-C4'-P energy: -98.389 tors. eta vs tors. theta energy: -173.091 Dist. restrs. and SS energy: 11.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -2134.692789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.692789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.161233 (E_RNA) where: Base-Base interactions energy: -1511.081 where: short stacking energy: -630.035 Base-Backbone interact. energy: -2.718 local terms energy: -646.362390 where: bonds (distance) C4'-P energy: -116.355 bonds (distance) P-C4' energy: -114.620 flat angles C4'-P-C4' energy: -133.793 flat angles P-C4'-P energy: -95.457 tors. eta vs tors. theta energy: -186.137 Dist. restrs. and SS energy: 25.468 (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: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -2006.349496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.349496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.284396 (E_RNA) where: Base-Base interactions energy: -1413.849 where: short stacking energy: -572.599 Base-Backbone interact. energy: -0.910 local terms energy: -616.525463 where: bonds (distance) C4'-P energy: -110.408 bonds (distance) P-C4' energy: -121.822 flat angles C4'-P-C4' energy: -128.587 flat angles P-C4'-P energy: -87.817 tors. eta vs tors. theta energy: -167.891 Dist. restrs. and SS energy: 24.935 (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: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1940.499365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.499365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.623606 (E_RNA) where: Base-Base interactions energy: -1374.406 where: short stacking energy: -553.851 Base-Backbone interact. energy: -1.161 local terms energy: -576.056448 where: bonds (distance) C4'-P energy: -98.958 bonds (distance) P-C4' energy: -120.766 flat angles C4'-P-C4' energy: -115.161 flat angles P-C4'-P energy: -78.476 tors. eta vs tors. theta energy: -162.695 Dist. restrs. and SS energy: 11.124 (S_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: -1804.909441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.909441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.681010 (E_RNA) where: Base-Base interactions energy: -1249.088 where: short stacking energy: -513.456 Base-Backbone interact. energy: -0.509 local terms energy: -568.083602 where: bonds (distance) C4'-P energy: -107.157 bonds (distance) P-C4' energy: -108.855 flat angles C4'-P-C4' energy: -124.789 flat angles P-C4'-P energy: -75.768 tors. eta vs tors. theta energy: -151.514 Dist. restrs. and SS energy: 12.772 (S_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: 436 Temperature: 1.200000 Total energy: -1779.022041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.022041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.916804 (E_RNA) where: Base-Base interactions energy: -1259.936 where: short stacking energy: -510.460 Base-Backbone interact. energy: -2.921 local terms energy: -549.059766 where: bonds (distance) C4'-P energy: -92.188 bonds (distance) P-C4' energy: -115.216 flat angles C4'-P-C4' energy: -128.047 flat angles P-C4'-P energy: -84.760 tors. eta vs tors. theta energy: -128.848 Dist. restrs. and SS energy: 32.895 (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: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1698.243223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.243223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.456148 (E_RNA) where: Base-Base interactions energy: -1195.872 where: short stacking energy: -458.173 Base-Backbone interact. energy: -2.608 local terms energy: -514.976300 where: bonds (distance) C4'-P energy: -103.049 bonds (distance) P-C4' energy: -95.858 flat angles C4'-P-C4' energy: -127.506 flat angles P-C4'-P energy: -71.380 tors. eta vs tors. theta energy: -117.184 Dist. restrs. and SS energy: 15.213 (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: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1541.112337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.112337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.787714 (E_RNA) where: Base-Base interactions energy: -1122.661 where: short stacking energy: -443.343 Base-Backbone interact. energy: 3.104 local terms energy: -456.230221 where: bonds (distance) C4'-P energy: -84.952 bonds (distance) P-C4' energy: -94.287 flat angles C4'-P-C4' energy: -104.205 flat angles P-C4'-P energy: -64.428 tors. eta vs tors. theta energy: -108.357 Dist. restrs. and SS energy: 34.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1521.038808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.038808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.955007 (E_RNA) where: Base-Base interactions energy: -1063.293 where: short stacking energy: -420.874 Base-Backbone interact. energy: -1.676 local terms energy: -469.985621 where: bonds (distance) C4'-P energy: -84.489 bonds (distance) P-C4' energy: -91.494 flat angles C4'-P-C4' energy: -117.865 flat angles P-C4'-P energy: -77.340 tors. eta vs tors. theta energy: -98.799 Dist. restrs. and SS energy: 13.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -2238.347263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.347263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.474949 (E_RNA) where: Base-Base interactions energy: -1588.124 where: short stacking energy: -631.707 Base-Backbone interact. energy: -2.963 local terms energy: -660.387608 where: bonds (distance) C4'-P energy: -123.106 bonds (distance) P-C4' energy: -109.593 flat angles C4'-P-C4' energy: -148.848 flat angles P-C4'-P energy: -93.338 tors. eta vs tors. theta energy: -185.503 Dist. restrs. and SS energy: 13.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -2185.495944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.495944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.297818 (E_RNA) where: Base-Base interactions energy: -1529.722 where: short stacking energy: -618.280 Base-Backbone interact. energy: 0.498 local terms energy: -669.073382 where: bonds (distance) C4'-P energy: -120.843 bonds (distance) P-C4' energy: -127.251 flat angles C4'-P-C4' energy: -143.798 flat angles P-C4'-P energy: -91.436 tors. eta vs tors. theta energy: -185.745 Dist. restrs. and SS energy: 12.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -2155.792251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.792251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.838775 (E_RNA) where: Base-Base interactions energy: -1546.149 where: short stacking energy: -630.029 Base-Backbone interact. energy: 0.098 local terms energy: -635.787938 where: bonds (distance) C4'-P energy: -123.744 bonds (distance) P-C4' energy: -118.042 flat angles C4'-P-C4' energy: -133.191 flat angles P-C4'-P energy: -76.675 tors. eta vs tors. theta energy: -184.136 Dist. restrs. and SS energy: 26.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -2046.858412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.858412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.011690 (E_RNA) where: Base-Base interactions energy: -1434.848 where: short stacking energy: -569.781 Base-Backbone interact. energy: -2.861 local terms energy: -623.302738 where: bonds (distance) C4'-P energy: -114.675 bonds (distance) P-C4' energy: -111.788 flat angles C4'-P-C4' energy: -131.828 flat angles P-C4'-P energy: -92.170 tors. eta vs tors. theta energy: -172.841 Dist. restrs. and SS energy: 14.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1985.903037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.903037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.234747 (E_RNA) where: Base-Base interactions energy: -1421.949 where: short stacking energy: -554.448 Base-Backbone interact. energy: -1.530 local terms energy: -592.755991 where: bonds (distance) C4'-P energy: -101.989 bonds (distance) P-C4' energy: -110.860 flat angles C4'-P-C4' energy: -129.318 flat angles P-C4'-P energy: -85.763 tors. eta vs tors. theta energy: -164.826 Dist. restrs. and SS energy: 30.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1868.700767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.700767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.149481 (E_RNA) where: Base-Base interactions energy: -1305.225 where: short stacking energy: -524.563 Base-Backbone interact. energy: -1.877 local terms energy: -570.047372 where: bonds (distance) C4'-P energy: -114.547 bonds (distance) P-C4' energy: -121.845 flat angles C4'-P-C4' energy: -112.127 flat angles P-C4'-P energy: -65.265 tors. eta vs tors. theta energy: -156.263 Dist. restrs. and SS energy: 8.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1773.848386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.848386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.144518 (E_RNA) where: Base-Base interactions energy: -1255.663 where: short stacking energy: -511.414 Base-Backbone interact. energy: -2.160 local terms energy: -541.321627 where: bonds (distance) C4'-P energy: -98.612 bonds (distance) P-C4' energy: -102.962 flat angles C4'-P-C4' energy: -113.664 flat angles P-C4'-P energy: -81.567 tors. eta vs tors. theta energy: -144.517 Dist. restrs. and SS energy: 25.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1692.063216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.063216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.519876 (E_RNA) where: Base-Base interactions energy: -1215.627 where: short stacking energy: -472.496 Base-Backbone interact. energy: 4.539 local terms energy: -497.431687 where: bonds (distance) C4'-P energy: -73.750 bonds (distance) P-C4' energy: -113.878 flat angles C4'-P-C4' energy: -110.750 flat angles P-C4'-P energy: -77.003 tors. eta vs tors. theta energy: -122.051 Dist. restrs. and SS energy: 16.457 (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: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1555.276759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.276759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.107667 (E_RNA) where: Base-Base interactions energy: -1108.905 where: short stacking energy: -475.228 Base-Backbone interact. energy: -1.012 local terms energy: -472.190706 where: bonds (distance) C4'-P energy: -86.163 bonds (distance) P-C4' energy: -87.179 flat angles C4'-P-C4' energy: -97.060 flat angles P-C4'-P energy: -66.912 tors. eta vs tors. theta energy: -134.877 Dist. restrs. and SS energy: 26.831 (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: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1448.819583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.819583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.840999 (E_RNA) where: Base-Base interactions energy: -1008.685 where: short stacking energy: -394.837 Base-Backbone interact. energy: 0.925 local terms energy: -465.081549 where: bonds (distance) C4'-P energy: -83.495 bonds (distance) P-C4' energy: -105.525 flat angles C4'-P-C4' energy: -121.558 flat angles P-C4'-P energy: -51.458 tors. eta vs tors. theta energy: -103.044 Dist. restrs. and SS energy: 24.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -2225.318596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.318596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.677261 (E_RNA) where: Base-Base interactions energy: -1542.026 where: short stacking energy: -626.375 Base-Backbone interact. energy: -1.680 local terms energy: -693.971546 where: bonds (distance) C4'-P energy: -139.662 bonds (distance) P-C4' energy: -129.485 flat angles C4'-P-C4' energy: -131.248 flat angles P-C4'-P energy: -108.643 tors. eta vs tors. theta energy: -184.933 Dist. restrs. and SS energy: 12.359 (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: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -2195.681633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.681633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.193255 (E_RNA) where: Base-Base interactions energy: -1553.343 where: short stacking energy: -624.100 Base-Backbone interact. energy: -2.034 local terms energy: -652.815518 where: bonds (distance) C4'-P energy: -129.250 bonds (distance) P-C4' energy: -129.849 flat angles C4'-P-C4' energy: -138.842 flat angles P-C4'-P energy: -80.643 tors. eta vs tors. theta energy: -174.231 Dist. restrs. and SS energy: 12.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -2123.541942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.541942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.778605 (E_RNA) where: Base-Base interactions energy: -1508.279 where: short stacking energy: -606.304 Base-Backbone interact. energy: 4.997 local terms energy: -646.496439 where: bonds (distance) C4'-P energy: -113.705 bonds (distance) P-C4' energy: -120.873 flat angles C4'-P-C4' energy: -137.612 flat angles P-C4'-P energy: -96.457 tors. eta vs tors. theta energy: -177.848 Dist. restrs. and SS energy: 26.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -2016.800543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.800543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.344482 (E_RNA) where: Base-Base interactions energy: -1425.817 where: short stacking energy: -585.741 Base-Backbone interact. energy: 3.178 local terms energy: -606.705022 where: bonds (distance) C4'-P energy: -115.484 bonds (distance) P-C4' energy: -115.705 flat angles C4'-P-C4' energy: -125.335 flat angles P-C4'-P energy: -76.375 tors. eta vs tors. theta energy: -173.806 Dist. restrs. and SS energy: 12.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1956.853228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.853228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.856079 (E_RNA) where: Base-Base interactions energy: -1362.803 where: short stacking energy: -541.257 Base-Backbone interact. energy: -1.939 local terms energy: -617.114208 where: bonds (distance) C4'-P energy: -107.274 bonds (distance) P-C4' energy: -125.016 flat angles C4'-P-C4' energy: -133.504 flat angles P-C4'-P energy: -83.269 tors. eta vs tors. theta energy: -168.051 Dist. restrs. and SS energy: 25.003 (S_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: -1872.046011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.046011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.479218 (E_RNA) where: Base-Base interactions energy: -1300.443 where: short stacking energy: -507.975 Base-Backbone interact. energy: -3.755 local terms energy: -576.280989 where: bonds (distance) C4'-P energy: -109.083 bonds (distance) P-C4' energy: -122.212 flat angles C4'-P-C4' energy: -123.089 flat angles P-C4'-P energy: -72.413 tors. eta vs tors. theta energy: -149.485 Dist. restrs. and SS energy: 8.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1753.467845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.467845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.137676 (E_RNA) where: Base-Base interactions energy: -1203.143 where: short stacking energy: -483.712 Base-Backbone interact. energy: -2.392 local terms energy: -559.602431 where: bonds (distance) C4'-P energy: -107.865 bonds (distance) P-C4' energy: -103.613 flat angles C4'-P-C4' energy: -132.634 flat angles P-C4'-P energy: -74.756 tors. eta vs tors. theta energy: -140.733 Dist. restrs. and SS energy: 11.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1675.517956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.517956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.902992 (E_RNA) where: Base-Base interactions energy: -1206.487 where: short stacking energy: -484.184 Base-Backbone interact. energy: -3.888 local terms energy: -488.528455 where: bonds (distance) C4'-P energy: -87.459 bonds (distance) P-C4' energy: -104.695 flat angles C4'-P-C4' energy: -108.472 flat angles P-C4'-P energy: -61.568 tors. eta vs tors. theta energy: -126.334 Dist. restrs. and SS energy: 23.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1561.114468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.114468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.902862 (E_RNA) where: Base-Base interactions energy: -1125.046 where: short stacking energy: -457.386 Base-Backbone interact. energy: -1.204 local terms energy: -472.652764 where: bonds (distance) C4'-P energy: -79.369 bonds (distance) P-C4' energy: -121.264 flat angles C4'-P-C4' energy: -103.708 flat angles P-C4'-P energy: -54.487 tors. eta vs tors. theta energy: -113.824 Dist. restrs. and SS energy: 37.788 (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: 438 Temperature: 1.350000 Total energy: -1422.233208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.233208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.301927 (E_RNA) where: Base-Base interactions energy: -1000.368 where: short stacking energy: -380.988 Base-Backbone interact. energy: -2.707 local terms energy: -441.226266 where: bonds (distance) C4'-P energy: -105.201 bonds (distance) P-C4' energy: -91.020 flat angles C4'-P-C4' energy: -93.449 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -113.676 Dist. restrs. and SS energy: 22.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)