SimRNA (c) 2009-2024 Genesilico, ver. 3.33 .reading parameteres before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G-quadruplex-ba4c09b6/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G-quadruplex-ba4c09b6/inputs/seq.fa: 2 curr_seq: _GGAGGAGGAGGA_ curr_seq: _UUAAAGGGGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGAGGAGGAGGA chainId: B, chainSeq: UUAAAGGGGAA 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 12 nucleotides chain B contains 11 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: 125 n_atoms_counter: 125 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 RNAStructure::tertiaryStrcWeight = 1.000000 3D structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2 : 2 , with interaction type: GA_SHt 3D structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2 : 3 , with interaction type: GG_WHc 3D structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2 : 9 , with interaction type: GG_HWc 3D structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2 : 4 , with interaction type: GG_WHc 3D structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2 : 10 , with interaction type: GG_HWc 3D structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2 : 6 , with interaction type: GG_WHc 3D structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2 : 7 , with interaction type: GG_WHc 3D structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2 : 8 , with interaction type: GA_SHt 3D structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2 : 9 , with interaction type: GG_WHc 3D structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2 : 10 , with interaction type: GG_WHc void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 23.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 23.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) random seed = 1 number of iterations = 1600000 trajectory write in every 16000 iterations initTemp = 1.350 finalTemp = 0.900 tempStep = -2.812500e-07 DONE .calculating ===================================== Write number: 1 Temperature: 1.350000 Total energy: 2918.947320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2918.947320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -10.120430 (E_RNA) where: Base-Base interactions energy: -2.823 where: short stacking energy: -2.823 Base-Backbone interact. energy: -0.000 local terms energy: -86.209792 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 2929.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 78.912 (S_LIMSPR_RNA) ===================================== Write number: 2 Temperature: 1.345500 Total energy: -41.833131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -41.833131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.347283 (E_RNA) where: Base-Base interactions energy: -25.015 where: short stacking energy: -19.194 Base-Backbone interact. energy: -0.294 local terms energy: -44.395496 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -6.550 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -0.955 Dist. restrs. and SS energy: 27.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ===================================== Write number: 3 Temperature: 1.341000 Total energy: -78.117193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.117193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.935762 (E_RNA) where: Base-Base interactions energy: -45.483 where: short stacking energy: -37.620 Base-Backbone interact. energy: -0.217 local terms energy: -50.121937 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -11.103 flat angles P-C4'-P energy: -0.235 tors. eta vs tors. theta energy: -9.094 Dist. restrs. and SS energy: 15.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA) ===================================== Write number: 4 Temperature: 1.336500 Total energy: -85.296385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.296385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.240635 (E_RNA) where: Base-Base interactions energy: -48.653 where: short stacking energy: -38.184 Base-Backbone interact. energy: -0.240 local terms energy: -56.914669 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -10.723 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -6.612 Dist. restrs. and SS energy: 18.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ===================================== Write number: 5 Temperature: 1.332000 Total energy: -85.205151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.205151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.614981 (E_RNA) where: Base-Base interactions energy: -50.243 where: short stacking energy: -41.403 Base-Backbone interact. energy: -0.109 local terms energy: -52.042004 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -5.023 tors. eta vs tors. theta energy: -5.268 Dist. restrs. and SS energy: 16.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ===================================== Write number: 6 Temperature: 1.327500 Total energy: -91.769226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.769226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.338227 (E_RNA) where: Base-Base interactions energy: -48.358 where: short stacking energy: -31.769 Base-Backbone interact. energy: 0.360 local terms energy: -55.156075 where: bonds (distance) C4'-P energy: -10.765 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -4.432 Dist. restrs. and SS energy: 10.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ===================================== Write number: 7 Temperature: 1.323000 Total energy: -96.144305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.144305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.669953 (E_RNA) where: Base-Base interactions energy: -50.024 where: short stacking energy: -35.884 Base-Backbone interact. energy: -0.161 local terms energy: -57.027852 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -11.279 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -3.866 Dist. restrs. and SS energy: 8.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.543 (S_LIMSPR_RNA) ===================================== Write number: 8 Temperature: 1.318500 Total energy: -88.908396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.908396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.347121 (E_RNA) where: Base-Base interactions energy: -51.444 where: short stacking energy: -38.042 Base-Backbone interact. energy: -0.067 local terms energy: -49.836541 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -9.950 flat angles P-C4'-P energy: -3.300 tors. eta vs tors. theta energy: -6.486 Dist. restrs. and SS energy: 12.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 9 Temperature: 1.314000 Total energy: -88.785687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.785687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.565379 (E_RNA) where: Base-Base interactions energy: -54.709 where: short stacking energy: -35.169 Base-Backbone interact. energy: -0.681 local terms energy: -45.667937 where: bonds (distance) C4'-P energy: -11.040 bonds (distance) P-C4' energy: -10.651 flat angles C4'-P-C4' energy: -11.111 flat angles P-C4'-P energy: -8.143 tors. eta vs tors. theta energy: -4.722 Dist. restrs. and SS energy: 11.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ===================================== Write number: 10 Temperature: 1.309500 Total energy: -91.524242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.524242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.073340 (E_RNA) where: Base-Base interactions energy: -52.185 where: short stacking energy: -32.146 Base-Backbone interact. energy: -0.205 local terms energy: -49.883451 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -4.739 tors. eta vs tors. theta energy: -3.550 Dist. restrs. and SS energy: 8.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.200 (S_LIMSPR_RNA) ===================================== Write number: 11 Temperature: 1.305000 Total energy: -90.626440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.626440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.458847 (E_RNA) where: Base-Base interactions energy: -51.487 where: short stacking energy: -31.309 Base-Backbone interact. energy: -0.423 local terms energy: -52.801615 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -9.931 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -0.735 Dist. restrs. and SS energy: 13.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ===================================== Write number: 12 Temperature: 1.300500 Total energy: -98.611367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.611367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.229256 (E_RNA) where: Base-Base interactions energy: -48.290 where: short stacking energy: -36.406 Base-Backbone interact. energy: -0.950 local terms energy: -58.267882 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -4.520 Dist. restrs. and SS energy: 8.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ===================================== Write number: 13 Temperature: 1.296000 Total energy: -90.723339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.723339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.070072 (E_RNA) where: Base-Base interactions energy: -42.978 where: short stacking energy: -31.545 Base-Backbone interact. energy: -0.324 local terms energy: -62.959838 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -11.985 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -4.508 Dist. restrs. and SS energy: 14.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ===================================== Write number: 14 Temperature: 1.291500 Total energy: -93.940572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.940572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.616618 (E_RNA) where: Base-Base interactions energy: -49.181 where: short stacking energy: -34.747 Base-Backbone interact. energy: -0.010 local terms energy: -49.426239 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -9.720 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -2.298 tors. eta vs tors. theta energy: -5.208 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 15 Temperature: 1.287000 Total energy: -88.311338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.311338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.542544 (E_RNA) where: Base-Base interactions energy: -46.725 where: short stacking energy: -29.361 Base-Backbone interact. energy: -0.615 local terms energy: -49.202206 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -10.435 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -0.433 Dist. restrs. and SS energy: 8.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 16 Temperature: 1.282500 Total energy: -86.339251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.339251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.171370 (E_RNA) where: Base-Base interactions energy: -47.499 where: short stacking energy: -33.057 Base-Backbone interact. energy: -0.192 local terms energy: -53.290267 where: bonds (distance) C4'-P energy: -11.613 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -5.435 tors. eta vs tors. theta energy: -3.069 Dist. restrs. and SS energy: 12.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ===================================== Write number: 17 Temperature: 1.278000 Total energy: -96.590098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.590098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.602954 (E_RNA) where: Base-Base interactions energy: -48.349 where: short stacking energy: -28.785 Base-Backbone interact. energy: -0.592 local terms energy: -53.662335 where: bonds (distance) C4'-P energy: -11.298 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -3.639 tors. eta vs tors. theta energy: -7.730 Dist. restrs. and SS energy: 6.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 18 Temperature: 1.273500 Total energy: -96.772956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.772956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.568995 (E_RNA) where: Base-Base interactions energy: -54.791 where: short stacking energy: -41.934 Base-Backbone interact. energy: -0.823 local terms energy: -51.955582 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -6.237 tors. eta vs tors. theta energy: -5.502 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) ===================================== Write number: 19 Temperature: 1.269000 Total energy: -101.703935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.703935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.427951 (E_RNA) where: Base-Base interactions energy: -54.775 where: short stacking energy: -38.354 Base-Backbone interact. energy: -0.324 local terms energy: -57.491961 where: bonds (distance) C4'-P energy: -11.617 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -4.491 Dist. restrs. and SS energy: 10.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ===================================== Write number: 20 Temperature: 1.264500 Total energy: -85.145370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.145370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.757735 (E_RNA) where: Base-Base interactions energy: -40.141 where: short stacking energy: -27.937 Base-Backbone interact. energy: -0.114 local terms energy: -50.018969 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -10.185 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -3.276 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ===================================== Write number: 21 Temperature: 1.260000 Total energy: -99.702029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.702029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.982722 (E_RNA) where: Base-Base interactions energy: -58.602 where: short stacking energy: -36.511 Base-Backbone interact. energy: -0.496 local terms energy: -49.140566 where: bonds (distance) C4'-P energy: -12.486 bonds (distance) P-C4' energy: -11.469 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -2.940 Dist. restrs. and SS energy: 7.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ===================================== Write number: 22 Temperature: 1.255500 Total energy: -107.912060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.912060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.225941 (E_RNA) where: Base-Base interactions energy: -56.437 where: short stacking energy: -40.193 Base-Backbone interact. energy: -0.618 local terms energy: -59.654281 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -6.384 Dist. restrs. and SS energy: 8.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ===================================== Write number: 23 Temperature: 1.251000 Total energy: -97.229913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.229913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.615656 (E_RNA) where: Base-Base interactions energy: -51.669 where: short stacking energy: -37.026 Base-Backbone interact. energy: -0.270 local terms energy: -56.677016 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -12.700 flat angles C4'-P-C4' energy: -10.764 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -4.967 Dist. restrs. and SS energy: 11.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 24 Temperature: 1.246500 Total energy: -105.573049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.573049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.195316 (E_RNA) where: Base-Base interactions energy: -57.548 where: short stacking energy: -37.711 Base-Backbone interact. energy: -0.523 local terms energy: -53.505325 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -13.117 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -4.512 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ===================================== Write number: 25 Temperature: 1.242000 Total energy: -101.254686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.254686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.946635 (E_RNA) where: Base-Base interactions energy: -55.976 where: short stacking energy: -32.894 Base-Backbone interact. energy: 0.732 local terms energy: -60.703547 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -1.411 Dist. restrs. and SS energy: 14.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 26 Temperature: 1.237500 Total energy: -100.358624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.358624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.211076 (E_RNA) where: Base-Base interactions energy: -52.671 where: short stacking energy: -43.171 Base-Backbone interact. energy: -0.246 local terms energy: -57.294106 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -10.468 Dist. restrs. and SS energy: 9.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 27 Temperature: 1.233000 Total energy: -96.891783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.891783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.178597 (E_RNA) where: Base-Base interactions energy: -44.126 where: short stacking energy: -30.087 Base-Backbone interact. energy: -0.186 local terms energy: -60.866802 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -6.858 Dist. restrs. and SS energy: 8.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 28 Temperature: 1.228500 Total energy: -87.503874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.503874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.647354 (E_RNA) where: Base-Base interactions energy: -45.770 where: short stacking energy: -38.258 Base-Backbone interact. energy: 0.418 local terms energy: -50.382187 where: bonds (distance) C4'-P energy: -10.796 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -11.407 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -4.730 Dist. restrs. and SS energy: 8.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ===================================== Write number: 29 Temperature: 1.224000 Total energy: -103.353091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.353091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.092865 (E_RNA) where: Base-Base interactions energy: -57.650 where: short stacking energy: -39.577 Base-Backbone interact. energy: -0.078 local terms energy: -55.364568 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -12.577 flat angles C4'-P-C4' energy: -10.831 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -7.586 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) ===================================== Write number: 30 Temperature: 1.219500 Total energy: -98.917916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.917916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.411723 (E_RNA) where: Base-Base interactions energy: -60.608 where: short stacking energy: -44.494 Base-Backbone interact. energy: -0.287 local terms energy: -49.516800 where: bonds (distance) C4'-P energy: -8.682 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -9.455 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -10.599 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) ===================================== Write number: 31 Temperature: 1.215000 Total energy: -96.935579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.935579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.350103 (E_RNA) where: Base-Base interactions energy: -54.924 where: short stacking energy: -40.861 Base-Backbone interact. energy: -0.836 local terms energy: -50.589919 where: bonds (distance) C4'-P energy: -9.889 bonds (distance) P-C4' energy: -13.223 flat angles C4'-P-C4' energy: -6.271 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -11.145 Dist. restrs. and SS energy: 9.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 32 Temperature: 1.210500 Total energy: -93.307650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.307650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.140512 (E_RNA) where: Base-Base interactions energy: -50.686 where: short stacking energy: -40.370 Base-Backbone interact. energy: 0.734 local terms energy: -53.972039 where: bonds (distance) C4'-P energy: -9.363 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -9.601 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -7.771 Dist. restrs. and SS energy: 9.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ===================================== Write number: 33 Temperature: 1.206000 Total energy: -100.765564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.765564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.140268 (E_RNA) where: Base-Base interactions energy: -45.352 where: short stacking energy: -33.009 Base-Backbone interact. energy: 0.727 local terms energy: -69.515186 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -9.271 Dist. restrs. and SS energy: 13.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 34 Temperature: 1.201500 Total energy: -103.752140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.752140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.414171 (E_RNA) where: Base-Base interactions energy: -50.291 where: short stacking energy: -38.949 Base-Backbone interact. energy: -1.237 local terms energy: -60.904262 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -6.602 tors. eta vs tors. theta energy: -9.438 Dist. restrs. and SS energy: 8.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ===================================== Write number: 35 Temperature: 1.197000 Total energy: -93.308480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.308480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.074913 (E_RNA) where: Base-Base interactions energy: -47.078 where: short stacking energy: -37.209 Base-Backbone interact. energy: -0.168 local terms energy: -57.828823 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -9.063 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -6.564 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) ===================================== Write number: 36 Temperature: 1.192500 Total energy: -91.995725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.995725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.245077 (E_RNA) where: Base-Base interactions energy: -43.188 where: short stacking energy: -30.108 Base-Backbone interact. energy: -0.129 local terms energy: -57.634610 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -5.119 Dist. restrs. and SS energy: 8.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ===================================== Write number: 37 Temperature: 1.188000 Total energy: -99.444180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.444180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.573861 (E_RNA) where: Base-Base interactions energy: -50.664 where: short stacking energy: -35.193 Base-Backbone interact. energy: 0.047 local terms energy: -56.662938 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -5.920 tors. eta vs tors. theta energy: -4.071 Dist. restrs. and SS energy: 7.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ===================================== Write number: 38 Temperature: 1.183500 Total energy: -90.000752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.000752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.254383 (E_RNA) where: Base-Base interactions energy: -58.831 where: short stacking energy: -40.039 Base-Backbone interact. energy: -1.387 local terms energy: -45.773330 where: bonds (distance) C4'-P energy: -9.162 bonds (distance) P-C4' energy: -11.589 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -1.023 Dist. restrs. and SS energy: 15.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ===================================== Write number: 39 Temperature: 1.179000 Total energy: -100.615237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.615237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.002189 (E_RNA) where: Base-Base interactions energy: -49.394 where: short stacking energy: -35.900 Base-Backbone interact. energy: -0.348 local terms energy: -58.941389 where: bonds (distance) C4'-P energy: -12.651 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -11.629 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -6.897 Dist. restrs. and SS energy: 7.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ===================================== Write number: 40 Temperature: 1.174500 Total energy: -108.390700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.390700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.302150 (E_RNA) where: Base-Base interactions energy: -60.437 where: short stacking energy: -38.877 Base-Backbone interact. energy: -2.208 local terms energy: -49.657078 where: bonds (distance) C4'-P energy: -10.540 bonds (distance) P-C4' energy: -11.350 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -4.066 tors. eta vs tors. theta energy: -8.252 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 41 Temperature: 1.170000 Total energy: -117.709357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.709357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.439325 (E_RNA) where: Base-Base interactions energy: -67.838 where: short stacking energy: -49.853 Base-Backbone interact. energy: -0.099 local terms energy: -56.502762 where: bonds (distance) C4'-P energy: -10.299 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -11.102 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -10.802 Dist. restrs. and SS energy: 6.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 42 Temperature: 1.165500 Total energy: -100.018868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.018868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.530054 (E_RNA) where: Base-Base interactions energy: -58.330 where: short stacking energy: -45.423 Base-Backbone interact. energy: -0.992 local terms energy: -50.208332 where: bonds (distance) C4'-P energy: -6.852 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -9.937 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -4.804 Dist. restrs. and SS energy: 9.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 43 Temperature: 1.161000 Total energy: -98.255783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.255783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.375421 (E_RNA) where: Base-Base interactions energy: -53.484 where: short stacking energy: -36.465 Base-Backbone interact. energy: -0.273 local terms energy: -49.617668 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -8.608 flat angles P-C4'-P energy: -5.415 tors. eta vs tors. theta energy: -1.607 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 44 Temperature: 1.156500 Total energy: -125.473371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.473371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.689454 (E_RNA) where: Base-Base interactions energy: -67.388 where: short stacking energy: -56.126 Base-Backbone interact. energy: -0.323 local terms energy: -63.357649 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -12.640 flat angles C4'-P-C4' energy: -9.360 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -12.784 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ===================================== Write number: 45 Temperature: 1.152000 Total energy: -122.061752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.061752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.318669 (E_RNA) where: Base-Base interactions energy: -71.926 where: short stacking energy: -53.287 Base-Backbone interact. energy: -0.309 local terms energy: -64.338604 where: bonds (distance) C4'-P energy: -11.877 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -11.835 Dist. restrs. and SS energy: 14.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ===================================== Write number: 46 Temperature: 1.147500 Total energy: -108.112443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.112443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.813942 (E_RNA) where: Base-Base interactions energy: -64.202 where: short stacking energy: -35.351 Base-Backbone interact. energy: -0.212 local terms energy: -48.445423 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -12.026 flat angles P-C4'-P energy: -4.599 tors. eta vs tors. theta energy: -4.445 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ===================================== Write number: 47 Temperature: 1.143000 Total energy: -122.258925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.258925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.934531 (E_RNA) where: Base-Base interactions energy: -72.292 where: short stacking energy: -38.942 Base-Backbone interact. energy: -0.706 local terms energy: -56.936327 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -4.471 Dist. restrs. and SS energy: 7.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 48 Temperature: 1.138500 Total energy: -100.806801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.806801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.922240 (E_RNA) where: Base-Base interactions energy: -62.048 where: short stacking energy: -35.189 Base-Backbone interact. energy: -0.848 local terms energy: -49.927344 where: bonds (distance) C4'-P energy: -9.989 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -2.269 tors. eta vs tors. theta energy: -4.513 Dist. restrs. and SS energy: 11.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ===================================== Write number: 49 Temperature: 1.134000 Total energy: -113.019520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.019520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.279913 (E_RNA) where: Base-Base interactions energy: -55.988 where: short stacking energy: -40.835 Base-Backbone interact. energy: -0.175 local terms energy: -64.117342 where: bonds (distance) C4'-P energy: -8.872 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -11.726 Dist. restrs. and SS energy: 7.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 50 Temperature: 1.129500 Total energy: -120.039692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.039692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.526143 (E_RNA) where: Base-Base interactions energy: -61.105 where: short stacking energy: -42.368 Base-Backbone interact. energy: -0.194 local terms energy: -64.226584 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -12.063 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -12.954 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 51 Temperature: 1.125000 Total energy: -109.956062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.956062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.339686 (E_RNA) where: Base-Base interactions energy: -52.653 where: short stacking energy: -41.083 Base-Backbone interact. energy: -0.145 local terms energy: -66.541838 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -9.533 Dist. restrs. and SS energy: 9.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 52 Temperature: 1.120500 Total energy: -118.657288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.657288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.963392 (E_RNA) where: Base-Base interactions energy: -64.160 where: short stacking energy: -48.887 Base-Backbone interact. energy: 0.513 local terms energy: -60.315570 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -10.501 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -9.187 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 53 Temperature: 1.116000 Total energy: -134.293047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.293047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.103301 (E_RNA) where: Base-Base interactions energy: -80.869 where: short stacking energy: -54.906 Base-Backbone interact. energy: -0.158 local terms energy: -60.526358 where: bonds (distance) C4'-P energy: -7.608 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -10.659 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -15.166 Dist. restrs. and SS energy: 6.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ===================================== Write number: 54 Temperature: 1.111500 Total energy: -104.634698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.634698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.990552 (E_RNA) where: Base-Base interactions energy: -63.064 where: short stacking energy: -35.023 Base-Backbone interact. energy: -0.516 local terms energy: -52.646421 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -7.939 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -2.068 Dist. restrs. and SS energy: 11.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ===================================== Write number: 55 Temperature: 1.107000 Total energy: -113.424113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.424113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.541752 (E_RNA) where: Base-Base interactions energy: -68.284 where: short stacking energy: -46.002 Base-Backbone interact. energy: -0.510 local terms energy: -52.748086 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -11.816 flat angles P-C4'-P energy: -3.695 tors. eta vs tors. theta energy: -9.692 Dist. restrs. and SS energy: 8.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 56 Temperature: 1.102500 Total energy: -112.691297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.691297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.199846 (E_RNA) where: Base-Base interactions energy: -68.325 where: short stacking energy: -45.425 Base-Backbone interact. energy: -0.130 local terms energy: -53.745044 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -12.424 flat angles P-C4'-P energy: -1.265 tors. eta vs tors. theta energy: -9.936 Dist. restrs. and SS energy: 9.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 57 Temperature: 1.098000 Total energy: -105.337871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.337871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.178823 (E_RNA) where: Base-Base interactions energy: -65.520 where: short stacking energy: -36.896 Base-Backbone interact. energy: -0.015 local terms energy: -45.643560 where: bonds (distance) C4'-P energy: -8.584 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -3.880 tors. eta vs tors. theta energy: -5.342 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 58 Temperature: 1.093500 Total energy: -107.353745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.353745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.435791 (E_RNA) where: Base-Base interactions energy: -62.306 where: short stacking energy: -42.502 Base-Backbone interact. energy: -0.404 local terms energy: -52.057416 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -8.914 flat angles P-C4'-P energy: -6.022 tors. eta vs tors. theta energy: -6.216 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ===================================== Write number: 59 Temperature: 1.089000 Total energy: -111.970611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.970611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.399068 (E_RNA) where: Base-Base interactions energy: -57.928 where: short stacking energy: -46.469 Base-Backbone interact. energy: -0.071 local terms energy: -62.400828 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -6.932 Dist. restrs. and SS energy: 8.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 60 Temperature: 1.084500 Total energy: -124.142076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.142076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.297541 (E_RNA) where: Base-Base interactions energy: -75.144 where: short stacking energy: -38.299 Base-Backbone interact. energy: -1.620 local terms energy: -50.556062 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -11.338 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -5.707 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ===================================== Write number: 61 Temperature: 1.080000 Total energy: -127.455131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.455131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.889784 (E_RNA) where: Base-Base interactions energy: -73.164 where: short stacking energy: -49.043 Base-Backbone interact. energy: -0.350 local terms energy: -60.375356 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -12.695 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -9.550 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 62 Temperature: 1.075500 Total energy: -132.632620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.632620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.278689 (E_RNA) where: Base-Base interactions energy: -80.723 where: short stacking energy: -51.926 Base-Backbone interact. energy: -1.031 local terms energy: -57.251823 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -10.646 flat angles P-C4'-P energy: -3.280 tors. eta vs tors. theta energy: -9.712 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ===================================== Write number: 63 Temperature: 1.071000 Total energy: -128.819795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.819795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.536391 (E_RNA) where: Base-Base interactions energy: -75.987 where: short stacking energy: -41.434 Base-Backbone interact. energy: -0.198 local terms energy: -59.963391 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -4.632 tors. eta vs tors. theta energy: -10.619 Dist. restrs. and SS energy: 6.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ===================================== Write number: 64 Temperature: 1.066500 Total energy: -131.306290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.306290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.307998 (E_RNA) where: Base-Base interactions energy: -73.280 where: short stacking energy: -50.139 Base-Backbone interact. energy: -0.201 local terms energy: -66.289420 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -12.015 Dist. restrs. and SS energy: 8.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ===================================== Write number: 65 Temperature: 1.062000 Total energy: -140.789658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.789658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.836120 (E_RNA) where: Base-Base interactions energy: -87.067 where: short stacking energy: -59.033 Base-Backbone interact. energy: -0.123 local terms energy: -62.646069 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -9.490 Dist. restrs. and SS energy: 9.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 66 Temperature: 1.057500 Total energy: -122.409785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.409785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.112140 (E_RNA) where: Base-Base interactions energy: -73.734 where: short stacking energy: -50.976 Base-Backbone interact. energy: 0.321 local terms energy: -62.033655 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -11.010 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -14.217 Dist. restrs. and SS energy: 12.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ===================================== Write number: 67 Temperature: 1.053000 Total energy: -115.506878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.506878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.831479 (E_RNA) where: Base-Base interactions energy: -60.474 where: short stacking energy: -46.712 Base-Backbone interact. energy: 0.032 local terms energy: -67.278472 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -12.091 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -13.242 Dist. restrs. and SS energy: 11.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ===================================== Write number: 68 Temperature: 1.048500 Total energy: -123.174132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.174132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.850997 (E_RNA) where: Base-Base interactions energy: -67.232 where: short stacking energy: -47.146 Base-Backbone interact. energy: -0.922 local terms energy: -63.697472 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -14.396 Dist. restrs. and SS energy: 8.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 69 Temperature: 1.044000 Total energy: -128.655926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.655926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.110603 (E_RNA) where: Base-Base interactions energy: -77.739 where: short stacking energy: -51.065 Base-Backbone interact. energy: -0.130 local terms energy: -60.241487 where: bonds (distance) C4'-P energy: -12.933 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -11.508 Dist. restrs. and SS energy: 9.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 70 Temperature: 1.039500 Total energy: -129.007315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.007315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.519037 (E_RNA) where: Base-Base interactions energy: -65.608 where: short stacking energy: -46.130 Base-Backbone interact. energy: -1.417 local terms energy: -70.881573 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -10.298 Dist. restrs. and SS energy: 8.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ===================================== Write number: 71 Temperature: 1.035000 Total energy: -115.874351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.874351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.171395 (E_RNA) where: Base-Base interactions energy: -62.883 where: short stacking energy: -41.539 Base-Backbone interact. energy: -0.100 local terms energy: -67.077463 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -8.487 Dist. restrs. and SS energy: 11.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.889 (S_LIMSPR_RNA) ===================================== Write number: 72 Temperature: 1.030500 Total energy: -125.935969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.935969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.529426 (E_RNA) where: Base-Base interactions energy: -65.665 where: short stacking energy: -43.379 Base-Backbone interact. energy: -0.181 local terms energy: -68.683884 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -10.888 Dist. restrs. and SS energy: 8.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 73 Temperature: 1.026000 Total energy: -122.558643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.558643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.445430 (E_RNA) where: Base-Base interactions energy: -74.131 where: short stacking energy: -45.078 Base-Backbone interact. energy: -0.007 local terms energy: -57.400010 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -9.574 flat angles P-C4'-P energy: -3.615 tors. eta vs tors. theta energy: -8.565 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.093 (S_LIMSPR_RNA) ===================================== Write number: 74 Temperature: 1.021500 Total energy: -117.297778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.297778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.300335 (E_RNA) where: Base-Base interactions energy: -61.110 where: short stacking energy: -43.088 Base-Backbone interact. energy: -0.230 local terms energy: -64.538088 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -8.291 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -11.265 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.578 (S_LIMSPR_RNA) ===================================== Write number: 75 Temperature: 1.017000 Total energy: -127.770633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.770633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.080839 (E_RNA) where: Base-Base interactions energy: -65.874 where: short stacking energy: -44.681 Base-Backbone interact. energy: -0.218 local terms energy: -67.989298 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -7.784 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 76 Temperature: 1.012500 Total energy: -141.171559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.171559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.960714 (E_RNA) where: Base-Base interactions energy: -89.522 where: short stacking energy: -49.145 Base-Backbone interact. energy: 0.228 local terms energy: -64.482736 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -11.720 Dist. restrs. and SS energy: 11.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ===================================== Write number: 77 Temperature: 1.008000 Total energy: -118.794862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.794862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.846491 (E_RNA) where: Base-Base interactions energy: -67.244 where: short stacking energy: -50.201 Base-Backbone interact. energy: -0.099 local terms energy: -59.518568 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -6.660 Dist. restrs. and SS energy: 8.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ===================================== Write number: 78 Temperature: 1.003500 Total energy: -136.057654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.057654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.377531 (E_RNA) where: Base-Base interactions energy: -72.031 where: short stacking energy: -54.345 Base-Backbone interact. energy: -0.012 local terms energy: -70.334360 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -15.200 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 79 Temperature: 0.999000 Total energy: -139.015140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.015140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.674449 (E_RNA) where: Base-Base interactions energy: -74.451 where: short stacking energy: -54.120 Base-Backbone interact. energy: -0.021 local terms energy: -70.245192 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -10.708 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -14.862 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ===================================== Write number: 80 Temperature: 0.994500 Total energy: -138.041914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.041914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.672381 (E_RNA) where: Base-Base interactions energy: -80.323 where: short stacking energy: -54.669 Base-Backbone interact. energy: -0.446 local terms energy: -67.904285 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -13.159 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) ===================================== Write number: 81 Temperature: 0.990000 Total energy: -148.614684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.614684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.216578 (E_RNA) where: Base-Base interactions energy: -87.542 where: short stacking energy: -57.726 Base-Backbone interact. energy: -0.802 local terms energy: -70.872278 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -14.032 Dist. restrs. and SS energy: 10.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 82 Temperature: 0.985500 Total energy: -143.521126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.521126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.092119 (E_RNA) where: Base-Base interactions energy: -81.758 where: short stacking energy: -51.435 Base-Backbone interact. energy: -0.171 local terms energy: -69.231314 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -11.322 Dist. restrs. and SS energy: 7.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ===================================== Write number: 83 Temperature: 0.981000 Total energy: -138.800089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.800089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.836875 (E_RNA) where: Base-Base interactions energy: -84.750 where: short stacking energy: -50.874 Base-Backbone interact. energy: -0.361 local terms energy: -62.476614 where: bonds (distance) C4'-P energy: -11.857 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -10.073 Dist. restrs. and SS energy: 8.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ===================================== Write number: 84 Temperature: 0.976500 Total energy: -144.767254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.767254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.256998 (E_RNA) where: Base-Base interactions energy: -82.184 where: short stacking energy: -52.172 Base-Backbone interact. energy: -0.363 local terms energy: -68.710056 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -3.884 tors. eta vs tors. theta energy: -14.782 Dist. restrs. and SS energy: 6.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 85 Temperature: 0.972000 Total energy: -136.761307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.761307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.351348 (E_RNA) where: Base-Base interactions energy: -85.159 where: short stacking energy: -56.348 Base-Backbone interact. energy: -0.008 local terms energy: -62.184222 where: bonds (distance) C4'-P energy: -9.195 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -12.686 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: -16.846 Dist. restrs. and SS energy: 10.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 86 Temperature: 0.967500 Total energy: -138.839050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.839050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.263202 (E_RNA) where: Base-Base interactions energy: -76.959 where: short stacking energy: -51.325 Base-Backbone interact. energy: -0.315 local terms energy: -70.989133 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -13.460 Dist. restrs. and SS energy: 9.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 87 Temperature: 0.963000 Total energy: -133.584112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.584112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.935609 (E_RNA) where: Base-Base interactions energy: -69.787 where: short stacking energy: -49.737 Base-Backbone interact. energy: 0.676 local terms energy: -69.825173 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -11.265 Dist. restrs. and SS energy: 5.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 88 Temperature: 0.958500 Total energy: -141.279621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.279621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.239698 (E_RNA) where: Base-Base interactions energy: -77.885 where: short stacking energy: -46.175 Base-Backbone interact. energy: -0.754 local terms energy: -67.600564 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -6.176 tors. eta vs tors. theta energy: -9.267 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 89 Temperature: 0.954000 Total energy: -146.632016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.632016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.287958 (E_RNA) where: Base-Base interactions energy: -90.196 where: short stacking energy: -52.777 Base-Backbone interact. energy: 0.321 local terms energy: -66.461676 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -12.334 Dist. restrs. and SS energy: 9.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ===================================== Write number: 90 Temperature: 0.949500 Total energy: -132.674105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.674105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.303175 (E_RNA) where: Base-Base interactions energy: -71.644 where: short stacking energy: -43.860 Base-Backbone interact. energy: -1.659 local terms energy: -66.000728 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -5.254 tors. eta vs tors. theta energy: -11.503 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 91 Temperature: 0.945000 Total energy: -133.073205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.073205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.611491 (E_RNA) where: Base-Base interactions energy: -77.022 where: short stacking energy: -50.687 Base-Backbone interact. energy: -0.668 local terms energy: -60.921184 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -11.328 flat angles P-C4'-P energy: -3.470 tors. eta vs tors. theta energy: -14.183 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 92 Temperature: 0.940500 Total energy: -127.370614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.370614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.545949 (E_RNA) where: Base-Base interactions energy: -76.660 where: short stacking energy: -48.529 Base-Backbone interact. energy: 2.026 local terms energy: -60.710805 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -11.747 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -6.682 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ===================================== Write number: 93 Temperature: 0.936000 Total energy: -134.772603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.772603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.150141 (E_RNA) where: Base-Base interactions energy: -74.611 where: short stacking energy: -58.840 Base-Backbone interact. energy: -0.613 local terms energy: -65.926610 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -12.335 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -10.287 Dist. restrs. and SS energy: 6.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 94 Temperature: 0.931500 Total energy: -131.328908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.328908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.848807 (E_RNA) where: Base-Base interactions energy: -72.457 where: short stacking energy: -53.843 Base-Backbone interact. energy: -0.840 local terms energy: -68.552129 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -10.492 Dist. restrs. and SS energy: 10.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 95 Temperature: 0.927000 Total energy: -130.532664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.532664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.951344 (E_RNA) where: Base-Base interactions energy: -73.655 where: short stacking energy: -47.711 Base-Backbone interact. energy: -0.384 local terms energy: -65.962635 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -4.622 Dist. restrs. and SS energy: 7.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.050 (S_LIMSPR_RNA) ===================================== Write number: 96 Temperature: 0.922500 Total energy: -132.902972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.902972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.285439 (E_RNA) where: Base-Base interactions energy: -80.985 where: short stacking energy: -39.217 Base-Backbone interact. energy: -0.776 local terms energy: -57.524122 where: bonds (distance) C4'-P energy: -12.317 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -12.370 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -6.566 Dist. restrs. and SS energy: 6.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 97 Temperature: 0.918000 Total energy: -142.503889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.503889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.288760 (E_RNA) where: Base-Base interactions energy: -89.238 where: short stacking energy: -49.219 Base-Backbone interact. energy: -0.876 local terms energy: -64.174623 where: bonds (distance) C4'-P energy: -11.926 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -9.747 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) ===================================== Write number: 98 Temperature: 0.913500 Total energy: -156.771370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.771370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.219124 (E_RNA) where: Base-Base interactions energy: -97.446 where: short stacking energy: -50.562 Base-Backbone interact. energy: -0.417 local terms energy: -67.356023 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -11.368 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -11.025 Dist. restrs. and SS energy: 8.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ===================================== Write number: 99 Temperature: 0.909000 Total energy: -155.864355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.864355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.030235 (E_RNA) where: Base-Base interactions energy: -96.128 where: short stacking energy: -53.775 Base-Backbone interact. energy: -1.833 local terms energy: -67.055814 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -5.005 tors. eta vs tors. theta energy: -14.738 Dist. restrs. and SS energy: 8.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ===================================== Write number: 100 Temperature: 0.904500 Total energy: -161.923594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.923594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.991591 (E_RNA) where: Base-Base interactions energy: -103.017 where: short stacking energy: -55.597 Base-Backbone interact. energy: -1.623 local terms energy: -66.373351 where: bonds (distance) C4'-P energy: -10.995 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -11.348 Dist. restrs. and SS energy: 9.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ===================================== Write number: 101 Temperature: 0.900000 Total energy: -151.424400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.424400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.835217 (E_RNA) where: Base-Base interactions energy: -90.292 where: short stacking energy: -50.541 Base-Backbone interact. energy: -0.099 local terms energy: -64.334644 where: bonds (distance) C4'-P energy: -11.625 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: -11.283 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.890 (S_LIMSPR_RNA) .writing output current total energy: -134.019831 recalc. total energy: -134.019831 numberOfNucleotides: 23 initial temperature kT: 1.350000 moves confirmed at first: 3249620 moves confirmed later: 3739429 all moves confirmed: 6989049 percent of confirmed moves: 4.368156 out arg RESULTS//1/G-quadruplex-ba4c09b6_01 nucl1: 0, chain1: A, <---> nucl2: 2, chain2: A type of interaction: GA_SHt nucl1: 0, chain1: A, <---> nucl2: 3, chain2: A type of interaction: GG_WHc nucl1: 0, chain1: A, <---> nucl2: 9, chain2: A type of interaction: GG_HWc nucl1: 1, chain1: A, <---> nucl2: 4, chain2: A type of interaction: GG_WHc nucl1: 1, chain1: A, <---> nucl2: 10, chain2: A type of interaction: GG_HWc nucl1: 3, chain1: A, <---> nucl2: 6, chain2: A type of interaction: GG_WHc nucl1: 4, chain1: A, <---> nucl2: 7, chain2: A type of interaction: GG_WHc nucl1: 6, chain1: A, <---> nucl2: 8, chain2: A type of interaction: GA_SHt nucl1: 6, chain1: A, <---> nucl2: 9, chain2: A type of interaction: GG_WHc nucl1: 7, chain1: A, <---> nucl2: 10, chain2: A type of interaction: GG_WHc Time of doing 1600000 iterations: 450.774 seconds