SimRNA (c) 2009-2024 Genesilico, ver. 3.33
.reading parameteres
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna_modich_quadr-01d1342a/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna_modich_quadr-01d1342a/inputs/seq.fa: 1
curr_seq: _UGUGGGAGGGGCGGGUCUGGGA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: UGUGGGAGGGGCGGGUCUGGGA
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 22 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: 115
n_atoms_counter: 115
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: 3, chainIndex_2: 0, nuclIndex_2 : 12 , with interaction type: GG_WHc
3D structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2 : 18 , with interaction type: GG_WHc
3D structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2 : 13 , with interaction type: GG_WHc
3D structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2 : 19 , with interaction type: GG_WHc
3D structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2 : 14 , with interaction type: GG_WHc
3D structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2 : 20 , with interaction type: GG_WHc
EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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: 4117.121374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 4117.121374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.615386 (E_RNA)
where:
Base-Base interactions energy: -1.741
where: short stacking energy: -1.741
Base-Backbone interact. energy: -0.000
local terms energy: -81.874810
where:
bonds (distance) C4'-P energy: -21.375
bonds (distance) P-C4' energy: -20.577
flat angles C4'-P-C4' energy: -16.153
flat angles P-C4'-P energy: -18.477
tors. eta vs tors. theta energy: -5.293
Dist. restrs. and SS energy: 4200.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 2
Temperature: 1.345500
Total energy: -49.114458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -49.114458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -58.179783 (E_RNA)
where:
Base-Base interactions energy: -26.478
where: short stacking energy: -19.612
Base-Backbone interact. energy: -0.936
local terms energy: -30.765825
where:
bonds (distance) C4'-P energy: -11.986
bonds (distance) P-C4' energy: -13.352
flat angles C4'-P-C4' energy: -8.900
flat angles P-C4'-P energy: -5.601
tors. eta vs tors. theta energy: 9.073
Dist. restrs. and SS energy: 9.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 3
Temperature: 1.341000
Total energy: -76.993135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -76.993135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -83.537035 (E_RNA)
where:
Base-Base interactions energy: -34.341
where: short stacking energy: -28.013
Base-Backbone interact. energy: 0.964
local terms energy: -50.159944
where:
bonds (distance) C4'-P energy: -17.111
bonds (distance) P-C4' energy: -14.498
flat angles C4'-P-C4' energy: -13.626
flat angles P-C4'-P energy: -5.981
tors. eta vs tors. theta energy: 1.056
Dist. restrs. and SS energy: 6.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 4
Temperature: 1.336500
Total energy: -70.114384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -70.114384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -90.231053 (E_RNA)
where:
Base-Base interactions energy: -44.184
where: short stacking energy: -35.380
Base-Backbone interact. energy: -0.255
local terms energy: -45.791756
where:
bonds (distance) C4'-P energy: -15.864
bonds (distance) P-C4' energy: -12.380
flat angles C4'-P-C4' energy: -8.923
flat angles P-C4'-P energy: -6.711
tors. eta vs tors. theta energy: -1.913
Dist. restrs. and SS energy: 20.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 5
Temperature: 1.332000
Total energy: -83.986063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.986063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.553839 (E_RNA)
where:
Base-Base interactions energy: -42.697
where: short stacking energy: -32.126
Base-Backbone interact. energy: -1.067
local terms energy: -47.789695
where:
bonds (distance) C4'-P energy: -13.170
bonds (distance) P-C4' energy: -15.597
flat angles C4'-P-C4' energy: -13.508
flat angles P-C4'-P energy: -8.547
tors. eta vs tors. theta energy: 3.032
Dist. restrs. and SS energy: 7.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 6
Temperature: 1.327500
Total energy: -80.928224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.928224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.674251 (E_RNA)
where:
Base-Base interactions energy: -40.307
where: short stacking energy: -26.044
Base-Backbone interact. energy: -0.671
local terms energy: -55.696059
where:
bonds (distance) C4'-P energy: -16.043
bonds (distance) P-C4' energy: -16.700
flat angles C4'-P-C4' energy: -15.023
flat angles P-C4'-P energy: -4.676
tors. eta vs tors. theta energy: -3.253
Dist. restrs. and SS energy: 15.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 7
Temperature: 1.323000
Total energy: -80.822975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.822975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.497834 (E_RNA)
where:
Base-Base interactions energy: -41.685
where: short stacking energy: -41.861
Base-Backbone interact. energy: 1.921
local terms energy: -46.733677
where:
bonds (distance) C4'-P energy: -13.700
bonds (distance) P-C4' energy: -12.006
flat angles C4'-P-C4' energy: -14.409
flat angles P-C4'-P energy: -6.314
tors. eta vs tors. theta energy: -0.306
Dist. restrs. and SS energy: 5.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 8
Temperature: 1.318500
Total energy: -93.401065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.401065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.931302 (E_RNA)
where:
Base-Base interactions energy: -59.094
where: short stacking energy: -35.199
Base-Backbone interact. energy: 3.505
local terms energy: -46.342736
where:
bonds (distance) C4'-P energy: -14.404
bonds (distance) P-C4' energy: -14.131
flat angles C4'-P-C4' energy: -15.755
flat angles P-C4'-P energy: -2.498
tors. eta vs tors. theta energy: 0.446
Dist. restrs. and SS energy: 8.530 (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: -87.562980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.562980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.694119 (E_RNA)
where:
Base-Base interactions energy: -52.592
where: short stacking energy: -40.466
Base-Backbone interact. energy: -3.413
local terms energy: -49.688824
where:
bonds (distance) C4'-P energy: -13.529
bonds (distance) P-C4' energy: -14.512
flat angles C4'-P-C4' energy: -8.530
flat angles P-C4'-P energy: -6.576
tors. eta vs tors. theta energy: -6.541
Dist. restrs. and SS energy: 18.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 10
Temperature: 1.309500
Total energy: -84.738013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.738013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.817752 (E_RNA)
where:
Base-Base interactions energy: -46.301
where: short stacking energy: -33.748
Base-Backbone interact. energy: 1.205
local terms energy: -46.721954
where:
bonds (distance) C4'-P energy: -14.106
bonds (distance) P-C4' energy: -15.321
flat angles C4'-P-C4' energy: -11.378
flat angles P-C4'-P energy: -6.367
tors. eta vs tors. theta energy: 0.450
Dist. restrs. and SS energy: 7.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 11
Temperature: 1.305000
Total energy: -83.765167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.765167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.971758 (E_RNA)
where:
Base-Base interactions energy: -40.132
where: short stacking energy: -24.626
Base-Backbone interact. energy: -0.450
local terms energy: -52.389496
where:
bonds (distance) C4'-P energy: -15.831
bonds (distance) P-C4' energy: -15.039
flat angles C4'-P-C4' energy: -13.550
flat angles P-C4'-P energy: -5.396
tors. eta vs tors. theta energy: -2.574
Dist. restrs. and SS energy: 9.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 12
Temperature: 1.300500
Total energy: -77.308728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.308728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.249058 (E_RNA)
where:
Base-Base interactions energy: -45.353
where: short stacking energy: -31.649
Base-Backbone interact. energy: -0.519
local terms energy: -43.376784
where:
bonds (distance) C4'-P energy: -12.955
bonds (distance) P-C4' energy: -6.764
flat angles C4'-P-C4' energy: -13.162
flat angles P-C4'-P energy: -8.427
tors. eta vs tors. theta energy: -2.068
Dist. restrs. and SS energy: 11.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 13
Temperature: 1.296000
Total energy: -108.215199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -108.215199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.916429 (E_RNA)
where:
Base-Base interactions energy: -78.127
where: short stacking energy: -36.221
Base-Backbone interact. energy: -0.451
local terms energy: -41.338914
where:
bonds (distance) C4'-P energy: -12.518
bonds (distance) P-C4' energy: -13.720
flat angles C4'-P-C4' energy: -6.532
flat angles P-C4'-P energy: -3.610
tors. eta vs tors. theta energy: -4.958
Dist. restrs. and SS energy: 11.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 14
Temperature: 1.291500
Total energy: -104.973996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.973996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.534145 (E_RNA)
where:
Base-Base interactions energy: -64.819
where: short stacking energy: -38.263
Base-Backbone interact. energy: 4.063
local terms energy: -63.778343
where:
bonds (distance) C4'-P energy: -15.608
bonds (distance) P-C4' energy: -12.983
flat angles C4'-P-C4' energy: -15.983
flat angles P-C4'-P energy: -11.429
tors. eta vs tors. theta energy: -7.776
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)
=====================================
Write number: 15
Temperature: 1.287000
Total energy: -85.329680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.329680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.101639 (E_RNA)
where:
Base-Base interactions energy: -51.888
where: short stacking energy: -39.565
Base-Backbone interact. energy: 2.133
local terms energy: -41.346215
where:
bonds (distance) C4'-P energy: -13.480
bonds (distance) P-C4' energy: -11.290
flat angles C4'-P-C4' energy: -10.008
flat angles P-C4'-P energy: -3.172
tors. eta vs tors. theta energy: -3.396
Dist. restrs. and SS energy: 5.772 (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: -91.505763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.505763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.716660 (E_RNA)
where:
Base-Base interactions energy: -50.916
where: short stacking energy: -23.913
Base-Backbone interact. energy: 0.057
local terms energy: -52.857499
where:
bonds (distance) C4'-P energy: -12.181
bonds (distance) P-C4' energy: -16.432
flat angles C4'-P-C4' energy: -10.560
flat angles P-C4'-P energy: -9.541
tors. eta vs tors. theta energy: -4.144
Dist. restrs. and SS energy: 12.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 17
Temperature: 1.278000
Total energy: -101.346128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.346128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.473073 (E_RNA)
where:
Base-Base interactions energy: -64.045
where: short stacking energy: -35.618
Base-Backbone interact. energy: -0.453
local terms energy: -47.974836
where:
bonds (distance) C4'-P energy: -13.653
bonds (distance) P-C4' energy: -17.119
flat angles C4'-P-C4' energy: -14.510
flat angles P-C4'-P energy: -2.209
tors. eta vs tors. theta energy: -0.483
Dist. restrs. and SS energy: 11.127 (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: -110.259365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.259365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.420213 (E_RNA)
where:
Base-Base interactions energy: -68.023
where: short stacking energy: -35.280
Base-Backbone interact. energy: -0.637
local terms energy: -55.760324
where:
bonds (distance) C4'-P energy: -13.468
bonds (distance) P-C4' energy: -12.396
flat angles C4'-P-C4' energy: -13.291
flat angles P-C4'-P energy: -9.444
tors. eta vs tors. theta energy: -7.160
Dist. restrs. and SS energy: 14.161 (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: -97.258569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.258569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.659223 (E_RNA)
where:
Base-Base interactions energy: -52.053
where: short stacking energy: -35.052
Base-Backbone interact. energy: -0.396
local terms energy: -55.210245
where:
bonds (distance) C4'-P energy: -16.527
bonds (distance) P-C4' energy: -16.465
flat angles C4'-P-C4' energy: -8.902
flat angles P-C4'-P energy: -8.924
tors. eta vs tors. theta energy: -4.393
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)
=====================================
Write number: 20
Temperature: 1.264500
Total energy: -104.992896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.992896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.692982 (E_RNA)
where:
Base-Base interactions energy: -72.911
where: short stacking energy: -31.660
Base-Backbone interact. energy: -0.873
local terms energy: -38.908954
where:
bonds (distance) C4'-P energy: -7.838
bonds (distance) P-C4' energy: -14.310
flat angles C4'-P-C4' energy: -5.308
flat angles P-C4'-P energy: -5.169
tors. eta vs tors. theta energy: -6.284
Dist. restrs. and SS energy: 7.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 21
Temperature: 1.260000
Total energy: -87.284703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.284703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.034137 (E_RNA)
where:
Base-Base interactions energy: -55.489
where: short stacking energy: -26.180
Base-Backbone interact. energy: -0.593
local terms energy: -52.952527
where:
bonds (distance) C4'-P energy: -17.827
bonds (distance) P-C4' energy: -15.805
flat angles C4'-P-C4' energy: -12.094
flat angles P-C4'-P energy: -8.458
tors. eta vs tors. theta energy: 1.231
Dist. restrs. and SS energy: 21.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 22
Temperature: 1.255500
Total energy: -92.152348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.152348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.030625 (E_RNA)
where:
Base-Base interactions energy: -55.836
where: short stacking energy: -39.371
Base-Backbone interact. energy: -0.926
local terms energy: -44.268857
where:
bonds (distance) C4'-P energy: -14.747
bonds (distance) P-C4' energy: -13.275
flat angles C4'-P-C4' energy: -8.748
flat angles P-C4'-P energy: -3.682
tors. eta vs tors. theta energy: -3.817
Dist. restrs. and SS energy: 8.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 23
Temperature: 1.251000
Total energy: -87.635831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.635831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.877635 (E_RNA)
where:
Base-Base interactions energy: -49.164
where: short stacking energy: -26.770
Base-Backbone interact. energy: -1.063
local terms energy: -44.651487
where:
bonds (distance) C4'-P energy: -15.067
bonds (distance) P-C4' energy: -7.238
flat angles C4'-P-C4' energy: -9.188
flat angles P-C4'-P energy: -9.688
tors. eta vs tors. theta energy: -3.471
Dist. restrs. and SS energy: 7.242 (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: -106.177097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.177097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.756532 (E_RNA)
where:
Base-Base interactions energy: -63.762
where: short stacking energy: -34.237
Base-Backbone interact. energy: 0.134
local terms energy: -51.128942
where:
bonds (distance) C4'-P energy: -7.524
bonds (distance) P-C4' energy: -18.447
flat angles C4'-P-C4' energy: -14.502
flat angles P-C4'-P energy: -10.788
tors. eta vs tors. theta energy: 0.133
Dist. restrs. and SS energy: 8.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 25
Temperature: 1.242000
Total energy: -113.352008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.352008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.082204 (E_RNA)
where:
Base-Base interactions energy: -75.680
where: short stacking energy: -34.992
Base-Backbone interact. energy: -0.709
local terms energy: -53.693304
where:
bonds (distance) C4'-P energy: -8.877
bonds (distance) P-C4' energy: -13.534
flat angles C4'-P-C4' energy: -15.669
flat angles P-C4'-P energy: -12.437
tors. eta vs tors. theta energy: -3.177
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)
=====================================
Write number: 26
Temperature: 1.237500
Total energy: -103.953802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.953802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.898320 (E_RNA)
where:
Base-Base interactions energy: -67.637
where: short stacking energy: -39.010
Base-Backbone interact. energy: 0.448
local terms energy: -43.709344
where:
bonds (distance) C4'-P energy: -10.595
bonds (distance) P-C4' energy: -12.709
flat angles C4'-P-C4' energy: -10.874
flat angles P-C4'-P energy: -3.129
tors. eta vs tors. theta energy: -6.403
Dist. restrs. and SS energy: 6.945 (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: -111.594311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.594311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.956548 (E_RNA)
where:
Base-Base interactions energy: -76.579
where: short stacking energy: -33.893
Base-Backbone interact. energy: 0.018
local terms energy: -45.395151
where:
bonds (distance) C4'-P energy: -12.748
bonds (distance) P-C4' energy: -13.999
flat angles C4'-P-C4' energy: -11.054
flat angles P-C4'-P energy: -1.550
tors. eta vs tors. theta energy: -6.044
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)
=====================================
Write number: 28
Temperature: 1.228500
Total energy: -106.864753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.864753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.195455 (E_RNA)
where:
Base-Base interactions energy: -65.324
where: short stacking energy: -40.063
Base-Backbone interact. energy: -0.754
local terms energy: -46.117598
where:
bonds (distance) C4'-P energy: -13.915
bonds (distance) P-C4' energy: -16.008
flat angles C4'-P-C4' energy: -14.293
flat angles P-C4'-P energy: 0.251
tors. eta vs tors. theta energy: -2.152
Dist. restrs. and SS energy: 5.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 29
Temperature: 1.224000
Total energy: -93.015795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.015795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.390376 (E_RNA)
where:
Base-Base interactions energy: -59.760
where: short stacking energy: -37.097
Base-Backbone interact. energy: 0.346
local terms energy: -46.976768
where:
bonds (distance) C4'-P energy: -16.743
bonds (distance) P-C4' energy: -15.707
flat angles C4'-P-C4' energy: -11.532
flat angles P-C4'-P energy: -4.778
tors. eta vs tors. theta energy: 1.784
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: 30
Temperature: 1.219500
Total energy: -98.279733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.279733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.059504 (E_RNA)
where:
Base-Base interactions energy: -54.383
where: short stacking energy: -35.431
Base-Backbone interact. energy: 0.645
local terms energy: -60.321565
where:
bonds (distance) C4'-P energy: -9.788
bonds (distance) P-C4' energy: -18.662
flat angles C4'-P-C4' energy: -12.130
flat angles P-C4'-P energy: -10.973
tors. eta vs tors. theta energy: -8.769
Dist. restrs. and SS energy: 15.780 (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: -99.390931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.390931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.683742 (E_RNA)
where:
Base-Base interactions energy: -65.129
where: short stacking energy: -39.597
Base-Backbone interact. energy: 0.483
local terms energy: -47.037627
where:
bonds (distance) C4'-P energy: -9.597
bonds (distance) P-C4' energy: -17.442
flat angles C4'-P-C4' energy: -6.906
flat angles P-C4'-P energy: -6.104
tors. eta vs tors. theta energy: -6.989
Dist. restrs. and SS energy: 12.293 (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: -97.512971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.512971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.569395 (E_RNA)
where:
Base-Base interactions energy: -62.585
where: short stacking energy: -35.342
Base-Backbone interact. energy: -0.419
local terms energy: -48.565909
where:
bonds (distance) C4'-P energy: -17.475
bonds (distance) P-C4' energy: -15.222
flat angles C4'-P-C4' energy: -10.660
flat angles P-C4'-P energy: 0.166
tors. eta vs tors. theta energy: -5.376
Dist. restrs. and SS energy: 14.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 33
Temperature: 1.206000
Total energy: -91.938998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.938998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.788031 (E_RNA)
where:
Base-Base interactions energy: -54.797
where: short stacking energy: -37.911
Base-Backbone interact. energy: -1.091
local terms energy: -48.900356
where:
bonds (distance) C4'-P energy: -14.363
bonds (distance) P-C4' energy: -9.538
flat angles C4'-P-C4' energy: -12.781
flat angles P-C4'-P energy: -5.207
tors. eta vs tors. theta energy: -7.011
Dist. restrs. and SS energy: 12.849 (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: -86.464632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.464632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.456779 (E_RNA)
where:
Base-Base interactions energy: -50.077
where: short stacking energy: -43.063
Base-Backbone interact. energy: -0.478
local terms energy: -47.902513
where:
bonds (distance) C4'-P energy: -15.274
bonds (distance) P-C4' energy: -9.916
flat angles C4'-P-C4' energy: -16.961
flat angles P-C4'-P energy: -5.823
tors. eta vs tors. theta energy: 0.071
Dist. restrs. and SS energy: 11.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 35
Temperature: 1.197000
Total energy: -99.758995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.758995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.317032 (E_RNA)
where:
Base-Base interactions energy: -53.083
where: short stacking energy: -35.551
Base-Backbone interact. energy: -1.990
local terms energy: -51.244475
where:
bonds (distance) C4'-P energy: -12.686
bonds (distance) P-C4' energy: -11.188
flat angles C4'-P-C4' energy: -15.000
flat angles P-C4'-P energy: -7.734
tors. eta vs tors. theta energy: -4.636
Dist. restrs. and SS energy: 6.558 (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: -103.432410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.432410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.744086 (E_RNA)
where:
Base-Base interactions energy: -54.536
where: short stacking energy: -33.046
Base-Backbone interact. energy: -1.665
local terms energy: -51.543231
where:
bonds (distance) C4'-P energy: -12.475
bonds (distance) P-C4' energy: -16.340
flat angles C4'-P-C4' energy: -12.392
flat angles P-C4'-P energy: -9.052
tors. eta vs tors. theta energy: -1.285
Dist. restrs. and SS energy: 4.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 37
Temperature: 1.188000
Total energy: -90.025435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.025435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.330796 (E_RNA)
where:
Base-Base interactions energy: -62.691
where: short stacking energy: -31.141
Base-Backbone interact. energy: -1.641
local terms energy: -40.998719
where:
bonds (distance) C4'-P energy: -7.928
bonds (distance) P-C4' energy: -11.439
flat angles C4'-P-C4' energy: -8.524
flat angles P-C4'-P energy: -9.038
tors. eta vs tors. theta energy: -4.071
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)
=====================================
Write number: 38
Temperature: 1.183500
Total energy: -95.675437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.675437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -102.685319 (E_RNA)
where:
Base-Base interactions energy: -55.956
where: short stacking energy: -34.606
Base-Backbone interact. energy: -1.529
local terms energy: -45.199917
where:
bonds (distance) C4'-P energy: -14.391
bonds (distance) P-C4' energy: -12.436
flat angles C4'-P-C4' energy: -8.824
flat angles P-C4'-P energy: -9.157
tors. eta vs tors. theta energy: -0.393
Dist. restrs. and SS energy: 7.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 39
Temperature: 1.179000
Total energy: -117.030733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.030733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -126.707051 (E_RNA)
where:
Base-Base interactions energy: -67.336
where: short stacking energy: -36.514
Base-Backbone interact. energy: -0.557
local terms energy: -58.813794
where:
bonds (distance) C4'-P energy: -16.966
bonds (distance) P-C4' energy: -14.800
flat angles C4'-P-C4' energy: -16.072
flat angles P-C4'-P energy: -9.462
tors. eta vs tors. theta energy: -1.514
Dist. restrs. and SS energy: 9.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 40
Temperature: 1.174500
Total energy: -103.103314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.103314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.346247 (E_RNA)
where:
Base-Base interactions energy: -66.215
where: short stacking energy: -36.880
Base-Backbone interact. energy: 0.069
local terms energy: -46.200913
where:
bonds (distance) C4'-P energy: -12.528
bonds (distance) P-C4' energy: -11.222
flat angles C4'-P-C4' energy: -9.931
flat angles P-C4'-P energy: -9.422
tors. eta vs tors. theta energy: -3.097
Dist. restrs. and SS energy: 9.243 (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: -113.165700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.165700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -123.385536 (E_RNA)
where:
Base-Base interactions energy: -69.556
where: short stacking energy: -39.915
Base-Backbone interact. energy: 1.718
local terms energy: -55.547052
where:
bonds (distance) C4'-P energy: -15.679
bonds (distance) P-C4' energy: -14.747
flat angles C4'-P-C4' energy: -14.229
flat angles P-C4'-P energy: -8.844
tors. eta vs tors. theta energy: -2.047
Dist. restrs. and SS energy: 10.220 (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: -93.928836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -93.928836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.407075 (E_RNA)
where:
Base-Base interactions energy: -45.516
where: short stacking energy: -38.643
Base-Backbone interact. energy: -0.233
local terms energy: -52.658590
where:
bonds (distance) C4'-P energy: -14.115
bonds (distance) P-C4' energy: -15.576
flat angles C4'-P-C4' energy: -13.758
flat angles P-C4'-P energy: -5.964
tors. eta vs tors. theta energy: -3.245
Dist. restrs. and SS energy: 4.478 (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: -85.933123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.933123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.286070 (E_RNA)
where:
Base-Base interactions energy: -45.292
where: short stacking energy: -29.100
Base-Backbone interact. energy: 0.096
local terms energy: -49.090135
where:
bonds (distance) C4'-P energy: -14.851
bonds (distance) P-C4' energy: -17.678
flat angles C4'-P-C4' energy: -8.240
flat angles P-C4'-P energy: -7.177
tors. eta vs tors. theta energy: -1.145
Dist. restrs. and SS energy: 8.353 (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: -87.835296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -87.835296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.311731 (E_RNA)
where:
Base-Base interactions energy: -54.566
where: short stacking energy: -43.919
Base-Backbone interact. energy: 1.190
local terms energy: -43.935456
where:
bonds (distance) C4'-P energy: -8.397
bonds (distance) P-C4' energy: -16.963
flat angles C4'-P-C4' energy: -8.085
flat angles P-C4'-P energy: -7.744
tors. eta vs tors. theta energy: -2.746
Dist. restrs. and SS energy: 9.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 45
Temperature: 1.152000
Total energy: -96.957981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.957981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.052026 (E_RNA)
where:
Base-Base interactions energy: -58.199
where: short stacking energy: -39.793
Base-Backbone interact. energy: -1.039
local terms energy: -48.813975
where:
bonds (distance) C4'-P energy: -9.396
bonds (distance) P-C4' energy: -16.312
flat angles C4'-P-C4' energy: -13.131
flat angles P-C4'-P energy: -8.970
tors. eta vs tors. theta energy: -1.004
Dist. restrs. and SS energy: 11.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 46
Temperature: 1.147500
Total energy: -105.740986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.740986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.418407 (E_RNA)
where:
Base-Base interactions energy: -66.965
where: short stacking energy: -50.419
Base-Backbone interact. energy: 0.744
local terms energy: -54.197507
where:
bonds (distance) C4'-P energy: -12.686
bonds (distance) P-C4' energy: -17.058
flat angles C4'-P-C4' energy: -10.393
flat angles P-C4'-P energy: -9.024
tors. eta vs tors. theta energy: -5.037
Dist. restrs. and SS energy: 14.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 47
Temperature: 1.143000
Total energy: -106.700094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.700094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.899133 (E_RNA)
where:
Base-Base interactions energy: -66.388
where: short stacking energy: -39.968
Base-Backbone interact. energy: -0.463
local terms energy: -49.048190
where:
bonds (distance) C4'-P energy: -12.583
bonds (distance) P-C4' energy: -14.605
flat angles C4'-P-C4' energy: -14.173
flat angles P-C4'-P energy: -2.310
tors. eta vs tors. theta energy: -5.378
Dist. restrs. and SS energy: 9.199 (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: -120.170031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.170031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.046228 (E_RNA)
where:
Base-Base interactions energy: -74.854
where: short stacking energy: -46.719
Base-Backbone interact. energy: -0.414
local terms energy: -54.778481
where:
bonds (distance) C4'-P energy: -10.296
bonds (distance) P-C4' energy: -18.514
flat angles C4'-P-C4' energy: -10.843
flat angles P-C4'-P energy: -8.559
tors. eta vs tors. theta energy: -6.567
Dist. restrs. and SS energy: 9.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 49
Temperature: 1.134000
Total energy: -100.465051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.465051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -106.942347 (E_RNA)
where:
Base-Base interactions energy: -53.733
where: short stacking energy: -35.873
Base-Backbone interact. energy: -1.215
local terms energy: -51.994819
where:
bonds (distance) C4'-P energy: -11.807
bonds (distance) P-C4' energy: -11.697
flat angles C4'-P-C4' energy: -15.123
flat angles P-C4'-P energy: -9.172
tors. eta vs tors. theta energy: -4.195
Dist. restrs. and SS energy: 6.477 (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: -114.319038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.319038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.057157 (E_RNA)
where:
Base-Base interactions energy: -70.697
where: short stacking energy: -49.704
Base-Backbone interact. energy: -0.808
local terms energy: -49.551740
where:
bonds (distance) C4'-P energy: -11.111
bonds (distance) P-C4' energy: -16.965
flat angles C4'-P-C4' energy: -10.976
flat angles P-C4'-P energy: -7.416
tors. eta vs tors. theta energy: -3.084
Dist. restrs. and SS energy: 6.738 (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: -115.432650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.432650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.232365 (E_RNA)
where:
Base-Base interactions energy: -67.004
where: short stacking energy: -45.529
Base-Backbone interact. energy: -0.053
local terms energy: -58.175127
where:
bonds (distance) C4'-P energy: -12.234
bonds (distance) P-C4' energy: -11.866
flat angles C4'-P-C4' energy: -17.188
flat angles P-C4'-P energy: -10.236
tors. eta vs tors. theta energy: -6.651
Dist. restrs. and SS energy: 9.800 (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: -101.258143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.258143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.858455 (E_RNA)
where:
Base-Base interactions energy: -57.068
where: short stacking energy: -45.961
Base-Backbone interact. energy: -0.284
local terms energy: -46.505958
where:
bonds (distance) C4'-P energy: -11.717
bonds (distance) P-C4' energy: -12.430
flat angles C4'-P-C4' energy: -8.940
flat angles P-C4'-P energy: -12.746
tors. eta vs tors. theta energy: -0.674
Dist. restrs. and SS energy: 2.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 53
Temperature: 1.116000
Total energy: -122.317241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.317241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.148813 (E_RNA)
where:
Base-Base interactions energy: -68.243
where: short stacking energy: -53.809
Base-Backbone interact. energy: 1.338
local terms energy: -58.243491
where:
bonds (distance) C4'-P energy: -10.189
bonds (distance) P-C4' energy: -15.117
flat angles C4'-P-C4' energy: -15.472
flat angles P-C4'-P energy: -8.611
tors. eta vs tors. theta energy: -8.854
Dist. restrs. and SS energy: 2.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 54
Temperature: 1.111500
Total energy: -127.938265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.938265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.615532 (E_RNA)
where:
Base-Base interactions energy: -74.372
where: short stacking energy: -50.279
Base-Backbone interact. energy: -0.449
local terms energy: -59.794428
where:
bonds (distance) C4'-P energy: -17.873
bonds (distance) P-C4' energy: -17.520
flat angles C4'-P-C4' energy: -8.389
flat angles P-C4'-P energy: -7.582
tors. eta vs tors. theta energy: -8.431
Dist. restrs. and SS energy: 6.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 55
Temperature: 1.107000
Total energy: -117.853651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -117.853651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -122.452816 (E_RNA)
where:
Base-Base interactions energy: -63.936
where: short stacking energy: -49.073
Base-Backbone interact. energy: -0.771
local terms energy: -57.745663
where:
bonds (distance) C4'-P energy: -16.254
bonds (distance) P-C4' energy: -14.616
flat angles C4'-P-C4' energy: -9.811
flat angles P-C4'-P energy: -11.830
tors. eta vs tors. theta energy: -5.234
Dist. restrs. and SS energy: 4.599 (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: -119.040418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.040418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.643525 (E_RNA)
where:
Base-Base interactions energy: -69.131
where: short stacking energy: -47.316
Base-Backbone interact. energy: -0.340
local terms energy: -56.172270
where:
bonds (distance) C4'-P energy: -11.850
bonds (distance) P-C4' energy: -16.470
flat angles C4'-P-C4' energy: -12.820
flat angles P-C4'-P energy: -10.349
tors. eta vs tors. theta energy: -4.684
Dist. restrs. and SS energy: 6.603 (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: -106.437243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.437243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.915492 (E_RNA)
where:
Base-Base interactions energy: -55.152
where: short stacking energy: -46.797
Base-Backbone interact. energy: -0.478
local terms energy: -56.285959
where:
bonds (distance) C4'-P energy: -9.819
bonds (distance) P-C4' energy: -14.582
flat angles C4'-P-C4' energy: -13.106
flat angles P-C4'-P energy: -12.445
tors. eta vs tors. theta energy: -6.335
Dist. restrs. and SS energy: 5.478 (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: -121.464965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.464965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.508020 (E_RNA)
where:
Base-Base interactions energy: -65.689
where: short stacking energy: -47.829
Base-Backbone interact. energy: -0.385
local terms energy: -61.434216
where:
bonds (distance) C4'-P energy: -14.931
bonds (distance) P-C4' energy: -16.928
flat angles C4'-P-C4' energy: -13.955
flat angles P-C4'-P energy: -11.837
tors. eta vs tors. theta energy: -3.784
Dist. restrs. and SS energy: 6.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 59
Temperature: 1.089000
Total energy: -103.614355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.614355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.980155 (E_RNA)
where:
Base-Base interactions energy: -68.958
where: short stacking energy: -51.723
Base-Backbone interact. energy: 1.104
local terms energy: -42.125998
where:
bonds (distance) C4'-P energy: -7.449
bonds (distance) P-C4' energy: -15.160
flat angles C4'-P-C4' energy: -6.217
flat angles P-C4'-P energy: -10.758
tors. eta vs tors. theta energy: -2.542
Dist. restrs. and SS energy: 6.366 (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: -114.072686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -114.072686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.124376 (E_RNA)
where:
Base-Base interactions energy: -66.924
where: short stacking energy: -57.214
Base-Backbone interact. energy: -0.539
local terms energy: -51.661433
where:
bonds (distance) C4'-P energy: -9.055
bonds (distance) P-C4' energy: -13.298
flat angles C4'-P-C4' energy: -13.933
flat angles P-C4'-P energy: -7.511
tors. eta vs tors. theta energy: -7.864
Dist. restrs. and SS energy: 5.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 61
Temperature: 1.080000
Total energy: -110.585476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.585476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.966408 (E_RNA)
where:
Base-Base interactions energy: -71.228
where: short stacking energy: -56.158
Base-Backbone interact. energy: 0.024
local terms energy: -47.761973
where:
bonds (distance) C4'-P energy: -10.445
bonds (distance) P-C4' energy: -15.349
flat angles C4'-P-C4' energy: -7.842
flat angles P-C4'-P energy: -12.365
tors. eta vs tors. theta energy: -1.760
Dist. restrs. and SS energy: 8.381 (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: -106.627049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.627049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.501264 (E_RNA)
where:
Base-Base interactions energy: -58.053
where: short stacking energy: -41.246
Base-Backbone interact. energy: 0.068
local terms energy: -53.516229
where:
bonds (distance) C4'-P energy: -13.791
bonds (distance) P-C4' energy: -12.468
flat angles C4'-P-C4' energy: -13.158
flat angles P-C4'-P energy: -10.532
tors. eta vs tors. theta energy: -3.568
Dist. restrs. and SS energy: 4.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 63
Temperature: 1.071000
Total energy: -113.558096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -113.558096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -124.427032 (E_RNA)
where:
Base-Base interactions energy: -68.934
where: short stacking energy: -53.981
Base-Backbone interact. energy: -0.980
local terms energy: -54.512209
where:
bonds (distance) C4'-P energy: -13.386
bonds (distance) P-C4' energy: -15.093
flat angles C4'-P-C4' energy: -13.572
flat angles P-C4'-P energy: -10.312
tors. eta vs tors. theta energy: -2.151
Dist. restrs. and SS energy: 10.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 64
Temperature: 1.066500
Total energy: -112.619344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.619344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.895651 (E_RNA)
where:
Base-Base interactions energy: -63.020
where: short stacking energy: -54.075
Base-Backbone interact. energy: -0.604
local terms energy: -54.271681
where:
bonds (distance) C4'-P energy: -11.241
bonds (distance) P-C4' energy: -13.275
flat angles C4'-P-C4' energy: -13.884
flat angles P-C4'-P energy: -12.236
tors. eta vs tors. theta energy: -3.635
Dist. restrs. and SS energy: 5.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 65
Temperature: 1.062000
Total energy: -116.832700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -116.832700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -125.080709 (E_RNA)
where:
Base-Base interactions energy: -60.463
where: short stacking energy: -47.461
Base-Backbone interact. energy: -0.424
local terms energy: -64.193553
where:
bonds (distance) C4'-P energy: -15.683
bonds (distance) P-C4' energy: -16.993
flat angles C4'-P-C4' energy: -17.468
flat angles P-C4'-P energy: -11.070
tors. eta vs tors. theta energy: -2.980
Dist. restrs. and SS energy: 8.248 (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: -109.075711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -109.075711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.449169 (E_RNA)
where:
Base-Base interactions energy: -56.848
where: short stacking energy: -48.428
Base-Backbone interact. energy: -1.359
local terms energy: -59.241805
where:
bonds (distance) C4'-P energy: -12.065
bonds (distance) P-C4' energy: -17.054
flat angles C4'-P-C4' energy: -15.222
flat angles P-C4'-P energy: -10.807
tors. eta vs tors. theta energy: -4.093
Dist. restrs. and SS energy: 8.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 67
Temperature: 1.053000
Total energy: -107.307337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.307337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.538168 (E_RNA)
where:
Base-Base interactions energy: -53.846
where: short stacking energy: -46.452
Base-Backbone interact. energy: 1.201
local terms energy: -57.893078
where:
bonds (distance) C4'-P energy: -17.305
bonds (distance) P-C4' energy: -17.092
flat angles C4'-P-C4' energy: -8.529
flat angles P-C4'-P energy: -12.347
tors. eta vs tors. theta energy: -2.619
Dist. restrs. and SS energy: 3.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 68
Temperature: 1.048500
Total energy: -105.203165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -105.203165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -118.715473 (E_RNA)
where:
Base-Base interactions energy: -55.606
where: short stacking energy: -46.301
Base-Backbone interact. energy: -1.286
local terms energy: -61.823718
where:
bonds (distance) C4'-P energy: -12.603
bonds (distance) P-C4' energy: -17.100
flat angles C4'-P-C4' energy: -12.696
flat angles P-C4'-P energy: -10.060
tors. eta vs tors. theta energy: -9.364
Dist. restrs. and SS energy: 13.512 (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: -101.765816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.765816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.151420 (E_RNA)
where:
Base-Base interactions energy: -59.462
where: short stacking energy: -41.898
Base-Backbone interact. energy: -0.260
local terms energy: -48.429488
where:
bonds (distance) C4'-P energy: -14.599
bonds (distance) P-C4' energy: -15.988
flat angles C4'-P-C4' energy: -6.401
flat angles P-C4'-P energy: -7.133
tors. eta vs tors. theta energy: -4.308
Dist. restrs. and SS energy: 6.386 (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: -130.586457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.586457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.488214 (E_RNA)
where:
Base-Base interactions energy: -74.804
where: short stacking energy: -54.728
Base-Backbone interact. energy: -0.409
local terms energy: -59.275127
where:
bonds (distance) C4'-P energy: -12.917
bonds (distance) P-C4' energy: -15.088
flat angles C4'-P-C4' energy: -9.691
flat angles P-C4'-P energy: -10.364
tors. eta vs tors. theta energy: -11.215
Dist. restrs. and SS energy: 3.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 71
Temperature: 1.035000
Total energy: -130.787190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.787190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.470187 (E_RNA)
where:
Base-Base interactions energy: -66.049
where: short stacking energy: -54.450
Base-Backbone interact. energy: -0.526
local terms energy: -65.895065
where:
bonds (distance) C4'-P energy: -14.867
bonds (distance) P-C4' energy: -16.407
flat angles C4'-P-C4' energy: -15.356
flat angles P-C4'-P energy: -9.954
tors. eta vs tors. theta energy: -9.311
Dist. restrs. and SS energy: 1.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 72
Temperature: 1.030500
Total energy: -124.518210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.518210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.690292 (E_RNA)
where:
Base-Base interactions energy: -68.346
where: short stacking energy: -57.662
Base-Backbone interact. energy: 0.774
local terms energy: -65.118377
where:
bonds (distance) C4'-P energy: -14.197
bonds (distance) P-C4' energy: -13.952
flat angles C4'-P-C4' energy: -17.659
flat angles P-C4'-P energy: -13.302
tors. eta vs tors. theta energy: -6.008
Dist. restrs. and SS energy: 8.172 (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: -125.397038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.397038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.416979 (E_RNA)
where:
Base-Base interactions energy: -69.131
where: short stacking energy: -52.305
Base-Backbone interact. energy: -0.602
local terms energy: -60.683387
where:
bonds (distance) C4'-P energy: -16.788
bonds (distance) P-C4' energy: -15.020
flat angles C4'-P-C4' energy: -14.865
flat angles P-C4'-P energy: -10.529
tors. eta vs tors. theta energy: -3.482
Dist. restrs. and SS energy: 5.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 74
Temperature: 1.021500
Total energy: -126.032050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.032050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.565656 (E_RNA)
where:
Base-Base interactions energy: -66.782
where: short stacking energy: -56.189
Base-Backbone interact. energy: -0.662
local terms energy: -60.120878
where:
bonds (distance) C4'-P energy: -16.442
bonds (distance) P-C4' energy: -14.439
flat angles C4'-P-C4' energy: -14.440
flat angles P-C4'-P energy: -11.482
tors. eta vs tors. theta energy: -3.318
Dist. restrs. and SS energy: 1.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 75
Temperature: 1.017000
Total energy: -127.611974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.611974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -128.819058 (E_RNA)
where:
Base-Base interactions energy: -64.865
where: short stacking energy: -57.285
Base-Backbone interact. energy: -0.625
local terms energy: -63.328803
where:
bonds (distance) C4'-P energy: -12.771
bonds (distance) P-C4' energy: -15.741
flat angles C4'-P-C4' energy: -15.514
flat angles P-C4'-P energy: -9.002
tors. eta vs tors. theta energy: -10.300
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 76
Temperature: 1.012500
Total energy: -131.710120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.710120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.393696 (E_RNA)
where:
Base-Base interactions energy: -78.623
where: short stacking energy: -60.101
Base-Backbone interact. energy: -0.687
local terms energy: -56.084312
where:
bonds (distance) C4'-P energy: -10.533
bonds (distance) P-C4' energy: -15.983
flat angles C4'-P-C4' energy: -13.328
flat angles P-C4'-P energy: -9.676
tors. eta vs tors. theta energy: -6.564
Dist. restrs. and SS energy: 3.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 77
Temperature: 1.008000
Total energy: -130.627425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.627425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.232279 (E_RNA)
where:
Base-Base interactions energy: -63.091
where: short stacking energy: -56.305
Base-Backbone interact. energy: 0.157
local terms energy: -71.298811
where:
bonds (distance) C4'-P energy: -17.665
bonds (distance) P-C4' energy: -17.129
flat angles C4'-P-C4' energy: -15.678
flat angles P-C4'-P energy: -13.216
tors. eta vs tors. theta energy: -7.611
Dist. restrs. and SS energy: 3.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 78
Temperature: 1.003500
Total energy: -123.951482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.951482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -127.723204 (E_RNA)
where:
Base-Base interactions energy: -66.439
where: short stacking energy: -58.950
Base-Backbone interact. energy: -0.562
local terms energy: -60.722203
where:
bonds (distance) C4'-P energy: -12.880
bonds (distance) P-C4' energy: -11.381
flat angles C4'-P-C4' energy: -17.087
flat angles P-C4'-P energy: -9.387
tors. eta vs tors. theta energy: -9.986
Dist. restrs. and SS energy: 3.772 (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: -131.081700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.081700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.004588 (E_RNA)
where:
Base-Base interactions energy: -71.894
where: short stacking energy: -61.375
Base-Backbone interact. energy: 0.392
local terms energy: -62.502833
where:
bonds (distance) C4'-P energy: -13.526
bonds (distance) P-C4' energy: -15.361
flat angles C4'-P-C4' energy: -16.412
flat angles P-C4'-P energy: -10.446
tors. eta vs tors. theta energy: -6.758
Dist. restrs. and SS energy: 2.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 80
Temperature: 0.994500
Total energy: -138.967839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.967839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.448180 (E_RNA)
where:
Base-Base interactions energy: -82.164
where: short stacking energy: -45.611
Base-Backbone interact. energy: -0.460
local terms energy: -61.823941
where:
bonds (distance) C4'-P energy: -16.193
bonds (distance) P-C4' energy: -13.380
flat angles C4'-P-C4' energy: -19.990
flat angles P-C4'-P energy: -9.569
tors. eta vs tors. theta energy: -2.692
Dist. restrs. and SS energy: 5.480 (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: -127.538808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.538808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.779984 (E_RNA)
where:
Base-Base interactions energy: -74.705
where: short stacking energy: -54.629
Base-Backbone interact. energy: -0.996
local terms energy: -58.079397
where:
bonds (distance) C4'-P energy: -12.570
bonds (distance) P-C4' energy: -16.597
flat angles C4'-P-C4' energy: -16.686
flat angles P-C4'-P energy: -12.020
tors. eta vs tors. theta energy: -0.206
Dist. restrs. and SS energy: 6.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 82
Temperature: 0.985500
Total energy: -134.796621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.796621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.413633 (E_RNA)
where:
Base-Base interactions energy: -79.858
where: short stacking energy: -55.188
Base-Backbone interact. energy: 2.417
local terms energy: -60.973353
where:
bonds (distance) C4'-P energy: -12.668
bonds (distance) P-C4' energy: -17.315
flat angles C4'-P-C4' energy: -15.952
flat angles P-C4'-P energy: -10.196
tors. eta vs tors. theta energy: -4.842
Dist. restrs. and SS energy: 3.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 83
Temperature: 0.981000
Total energy: -135.686594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.686594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.161129 (E_RNA)
where:
Base-Base interactions energy: -82.196
where: short stacking energy: -54.843
Base-Backbone interact. energy: 0.015
local terms energy: -61.979790
where:
bonds (distance) C4'-P energy: -15.318
bonds (distance) P-C4' energy: -15.552
flat angles C4'-P-C4' energy: -14.072
flat angles P-C4'-P energy: -8.512
tors. eta vs tors. theta energy: -8.526
Dist. restrs. and SS energy: 8.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 84
Temperature: 0.976500
Total energy: -139.773457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.773457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.625639 (E_RNA)
where:
Base-Base interactions energy: -79.633
where: short stacking energy: -59.621
Base-Backbone interact. energy: 0.487
local terms energy: -64.479535
where:
bonds (distance) C4'-P energy: -8.815
bonds (distance) P-C4' energy: -18.583
flat angles C4'-P-C4' energy: -17.889
flat angles P-C4'-P energy: -12.388
tors. eta vs tors. theta energy: -6.806
Dist. restrs. and SS energy: 3.852 (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: -140.690811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.690811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.697265 (E_RNA)
where:
Base-Base interactions energy: -87.236
where: short stacking energy: -60.504
Base-Backbone interact. energy: -0.872
local terms energy: -56.589648
where:
bonds (distance) C4'-P energy: -9.940
bonds (distance) P-C4' energy: -15.357
flat angles C4'-P-C4' energy: -14.985
flat angles P-C4'-P energy: -9.612
tors. eta vs tors. theta energy: -6.697
Dist. restrs. and SS energy: 4.006 (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: -129.972292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.972292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.683846 (E_RNA)
where:
Base-Base interactions energy: -71.518
where: short stacking energy: -51.137
Base-Backbone interact. energy: -0.948
local terms energy: -65.218068
where:
bonds (distance) C4'-P energy: -13.653
bonds (distance) P-C4' energy: -16.442
flat angles C4'-P-C4' energy: -15.912
flat angles P-C4'-P energy: -10.725
tors. eta vs tors. theta energy: -8.486
Dist. restrs. and SS energy: 7.712 (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: -139.054055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.054055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.705996 (E_RNA)
where:
Base-Base interactions energy: -88.947
where: short stacking energy: -47.667
Base-Backbone interact. energy: -0.253
local terms energy: -58.506058
where:
bonds (distance) C4'-P energy: -14.909
bonds (distance) P-C4' energy: -15.494
flat angles C4'-P-C4' energy: -13.241
flat angles P-C4'-P energy: -9.783
tors. eta vs tors. theta energy: -5.080
Dist. restrs. and SS energy: 8.652 (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: -143.161866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.161866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.759320 (E_RNA)
where:
Base-Base interactions energy: -79.772
where: short stacking energy: -61.701
Base-Backbone interact. energy: -0.526
local terms energy: -67.461900
where:
bonds (distance) C4'-P energy: -14.851
bonds (distance) P-C4' energy: -15.438
flat angles C4'-P-C4' energy: -16.511
flat angles P-C4'-P energy: -10.531
tors. eta vs tors. theta energy: -10.131
Dist. restrs. and SS energy: 4.597 (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: -149.615472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.615472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.643405 (E_RNA)
where:
Base-Base interactions energy: -87.767
where: short stacking energy: -62.897
Base-Backbone interact. energy: -0.540
local terms energy: -66.336333
where:
bonds (distance) C4'-P energy: -14.718
bonds (distance) P-C4' energy: -16.768
flat angles C4'-P-C4' energy: -12.282
flat angles P-C4'-P energy: -12.641
tors. eta vs tors. theta energy: -9.927
Dist. restrs. and SS energy: 5.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 90
Temperature: 0.949500
Total energy: -144.703426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.703426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.402101 (E_RNA)
where:
Base-Base interactions energy: -86.924
where: short stacking energy: -61.639
Base-Backbone interact. energy: 0.858
local terms energy: -62.336072
where:
bonds (distance) C4'-P energy: -17.325
bonds (distance) P-C4' energy: -10.558
flat angles C4'-P-C4' energy: -14.351
flat angles P-C4'-P energy: -10.858
tors. eta vs tors. theta energy: -9.244
Dist. restrs. and SS energy: 3.699 (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: -148.805270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.805270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.788159 (E_RNA)
where:
Base-Base interactions energy: -91.230
where: short stacking energy: -58.586
Base-Backbone interact. energy: -0.451
local terms energy: -62.106977
where:
bonds (distance) C4'-P energy: -15.256
bonds (distance) P-C4' energy: -16.831
flat angles C4'-P-C4' energy: -16.637
flat angles P-C4'-P energy: -4.506
tors. eta vs tors. theta energy: -8.877
Dist. restrs. and SS energy: 4.983 (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: -147.187120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.187120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.893358 (E_RNA)
where:
Base-Base interactions energy: -88.819
where: short stacking energy: -58.634
Base-Backbone interact. energy: -0.616
local terms energy: -60.458018
where:
bonds (distance) C4'-P energy: -15.749
bonds (distance) P-C4' energy: -11.973
flat angles C4'-P-C4' energy: -12.233
flat angles P-C4'-P energy: -10.668
tors. eta vs tors. theta energy: -9.835
Dist. restrs. and SS energy: 2.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 93
Temperature: 0.936000
Total energy: -144.849949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.849949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.131230 (E_RNA)
where:
Base-Base interactions energy: -84.257
where: short stacking energy: -57.603
Base-Backbone interact. energy: -0.447
local terms energy: -61.427389
where:
bonds (distance) C4'-P energy: -13.397
bonds (distance) P-C4' energy: -16.455
flat angles C4'-P-C4' energy: -13.312
flat angles P-C4'-P energy: -9.080
tors. eta vs tors. theta energy: -9.184
Dist. restrs. and SS energy: 1.281 (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: -153.477369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.477369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.256042 (E_RNA)
where:
Base-Base interactions energy: -91.686
where: short stacking energy: -60.092
Base-Backbone interact. energy: 0.215
local terms energy: -67.784961
where:
bonds (distance) C4'-P energy: -18.149
bonds (distance) P-C4' energy: -14.279
flat angles C4'-P-C4' energy: -10.728
flat angles P-C4'-P energy: -14.304
tors. eta vs tors. theta energy: -10.326
Dist. restrs. and SS energy: 5.779 (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: -161.391031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.391031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.266226 (E_RNA)
where:
Base-Base interactions energy: -99.680
where: short stacking energy: -62.792
Base-Backbone interact. energy: 0.986
local terms energy: -66.572958
where:
bonds (distance) C4'-P energy: -16.974
bonds (distance) P-C4' energy: -13.313
flat angles C4'-P-C4' energy: -14.385
flat angles P-C4'-P energy: -10.705
tors. eta vs tors. theta energy: -11.196
Dist. restrs. and SS energy: 3.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 96
Temperature: 0.922500
Total energy: -150.035657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.035657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.335565 (E_RNA)
where:
Base-Base interactions energy: -89.430
where: short stacking energy: -62.306
Base-Backbone interact. energy: -0.560
local terms energy: -68.345431
where:
bonds (distance) C4'-P energy: -12.910
bonds (distance) P-C4' energy: -17.287
flat angles C4'-P-C4' energy: -13.913
flat angles P-C4'-P energy: -12.183
tors. eta vs tors. theta energy: -12.052
Dist. restrs. and SS energy: 8.300 (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: -155.979659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.979659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.028517 (E_RNA)
where:
Base-Base interactions energy: -93.237
where: short stacking energy: -65.884
Base-Backbone interact. energy: 0.402
local terms energy: -68.193695
where:
bonds (distance) C4'-P energy: -17.347
bonds (distance) P-C4' energy: -15.268
flat angles C4'-P-C4' energy: -12.789
flat angles P-C4'-P energy: -11.286
tors. eta vs tors. theta energy: -11.503
Dist. restrs. and SS energy: 5.049 (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: -154.437219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.437219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.668780 (E_RNA)
where:
Base-Base interactions energy: -95.320
where: short stacking energy: -60.633
Base-Backbone interact. energy: 0.607
local terms energy: -68.955503
where:
bonds (distance) C4'-P energy: -14.126
bonds (distance) P-C4' energy: -16.159
flat angles C4'-P-C4' energy: -16.637
flat angles P-C4'-P energy: -11.129
tors. eta vs tors. theta energy: -10.905
Dist. restrs. and SS energy: 9.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)