SimRNA (c) 2009-2024 Genesilico, ver. 3.33
.reading parameteres
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G-quadruplex-87e5f5a2/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G-quadruplex-87e5f5a2/inputs/seq.fa: 1
curr_seq: _GGGAGGGGCGGGUCUGGG_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GGGAGGGGCGGGUCUGGG
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 18 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: 95
n_atoms_counter: 95
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
EntireStructure::rnaStruct limitingSphereRadius : 18.000000 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: 2747.943182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2747.943182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -67.105354 (E_RNA)
where:
Base-Base interactions energy: 0.000
where: short stacking energy: 0.000
Base-Backbone interact. energy: -0.000
local terms energy: -67.105319
where:
bonds (distance) C4'-P energy: -17.488
bonds (distance) P-C4' energy: -16.998
flat angles C4'-P-C4' energy: -13.216
flat angles P-C4'-P energy: -15.118
tors. eta vs tors. theta energy: -4.285
Dist. restrs. and SS energy: 2815.049 (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: -42.472845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -42.472845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -60.944807 (E_RNA)
where:
Base-Base interactions energy: -20.735
where: short stacking energy: -21.563
Base-Backbone interact. energy: -0.022
local terms energy: -40.187651
where:
bonds (distance) C4'-P energy: -10.278
bonds (distance) P-C4' energy: -13.520
flat angles C4'-P-C4' energy: -8.379
flat angles P-C4'-P energy: -7.004
tors. eta vs tors. theta energy: -1.008
Dist. restrs. and SS energy: 18.472 (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: -56.912332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -56.912332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -75.927318 (E_RNA)
where:
Base-Base interactions energy: -38.412
where: short stacking energy: -28.156
Base-Backbone interact. energy: -0.187
local terms energy: -37.328156
where:
bonds (distance) C4'-P energy: -10.252
bonds (distance) P-C4' energy: -12.641
flat angles C4'-P-C4' energy: -10.176
flat angles P-C4'-P energy: -2.157
tors. eta vs tors. theta energy: -2.103
Dist. restrs. and SS energy: 19.015 (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: -57.649008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -57.649008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -67.007736 (E_RNA)
where:
Base-Base interactions energy: -34.343
where: short stacking energy: -30.087
Base-Backbone interact. energy: -0.219
local terms energy: -32.445750
where:
bonds (distance) C4'-P energy: -10.706
bonds (distance) P-C4' energy: -4.591
flat angles C4'-P-C4' energy: -7.628
flat angles P-C4'-P energy: -4.515
tors. eta vs tors. theta energy: -5.006
Dist. restrs. and SS energy: 9.359 (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: -57.902515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -57.902515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -74.002582 (E_RNA)
where:
Base-Base interactions energy: -34.733
where: short stacking energy: -31.658
Base-Backbone interact. energy: -0.006
local terms energy: -39.263736
where:
bonds (distance) C4'-P energy: -11.485
bonds (distance) P-C4' energy: -10.579
flat angles C4'-P-C4' energy: -9.372
flat angles P-C4'-P energy: -2.153
tors. eta vs tors. theta energy: -5.675
Dist. restrs. and SS energy: 16.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 6
Temperature: 1.327500
Total energy: -58.162338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -58.162338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -64.257387 (E_RNA)
where:
Base-Base interactions energy: -29.810
where: short stacking energy: -26.312
Base-Backbone interact. energy: -0.290
local terms energy: -34.157915
where:
bonds (distance) C4'-P energy: -11.006
bonds (distance) P-C4' energy: -10.315
flat angles C4'-P-C4' energy: -8.698
flat angles P-C4'-P energy: 1.111
tors. eta vs tors. theta energy: -5.250
Dist. restrs. and SS energy: 6.095 (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: -56.673565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -56.673565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -74.373027 (E_RNA)
where:
Base-Base interactions energy: -32.351
where: short stacking energy: -33.169
Base-Backbone interact. energy: -0.059
local terms energy: -41.963839
where:
bonds (distance) C4'-P energy: -11.388
bonds (distance) P-C4' energy: -15.256
flat angles C4'-P-C4' energy: -7.266
flat angles P-C4'-P energy: -5.591
tors. eta vs tors. theta energy: -2.463
Dist. restrs. and SS energy: 17.699 (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: -54.635291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -54.635291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -73.401744 (E_RNA)
where:
Base-Base interactions energy: -28.782
where: short stacking energy: -28.803
Base-Backbone interact. energy: -0.035
local terms energy: -44.584561
where:
bonds (distance) C4'-P energy: -11.477
bonds (distance) P-C4' energy: -13.068
flat angles C4'-P-C4' energy: -9.044
flat angles P-C4'-P energy: -4.471
tors. eta vs tors. theta energy: -6.524
Dist. restrs. and SS energy: 18.766 (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: -60.559695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -60.559695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -75.233105 (E_RNA)
where:
Base-Base interactions energy: -33.623
where: short stacking energy: -30.644
Base-Backbone interact. energy: -0.002
local terms energy: -41.607551
where:
bonds (distance) C4'-P energy: -12.306
bonds (distance) P-C4' energy: -10.111
flat angles C4'-P-C4' energy: -6.134
flat angles P-C4'-P energy: -7.124
tors. eta vs tors. theta energy: -5.933
Dist. restrs. and SS energy: 14.673 (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: -56.153107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -56.153107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -67.747457 (E_RNA)
where:
Base-Base interactions energy: -31.003
where: short stacking energy: -17.732
Base-Backbone interact. energy: -0.117
local terms energy: -36.626574
where:
bonds (distance) C4'-P energy: -11.875
bonds (distance) P-C4' energy: -8.773
flat angles C4'-P-C4' energy: -9.751
flat angles P-C4'-P energy: -8.248
tors. eta vs tors. theta energy: 2.021
Dist. restrs. and SS energy: 11.594 (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: -57.063721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -57.063721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -72.769801 (E_RNA)
where:
Base-Base interactions energy: -25.277
where: short stacking energy: -25.623
Base-Backbone interact. energy: -0.023
local terms energy: -47.470227
where:
bonds (distance) C4'-P energy: -14.376
bonds (distance) P-C4' energy: -11.372
flat angles C4'-P-C4' energy: -10.201
flat angles P-C4'-P energy: -8.972
tors. eta vs tors. theta energy: -2.549
Dist. restrs. and SS energy: 15.706 (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: -47.499200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -47.499200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -71.081600 (E_RNA)
where:
Base-Base interactions energy: -32.238
where: short stacking energy: -31.467
Base-Backbone interact. energy: -0.036
local terms energy: -38.807333
where:
bonds (distance) C4'-P energy: -10.086
bonds (distance) P-C4' energy: -8.868
flat angles C4'-P-C4' energy: -9.546
flat angles P-C4'-P energy: -6.307
tors. eta vs tors. theta energy: -4.000
Dist. restrs. and SS energy: 23.582 (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: -58.221297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -58.221297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -70.802297 (E_RNA)
where:
Base-Base interactions energy: -30.980
where: short stacking energy: -22.984
Base-Backbone interact. energy: -0.331
local terms energy: -39.491934
where:
bonds (distance) C4'-P energy: -5.408
bonds (distance) P-C4' energy: -12.118
flat angles C4'-P-C4' energy: -8.930
flat angles P-C4'-P energy: -7.378
tors. eta vs tors. theta energy: -5.657
Dist. restrs. and SS energy: 12.581 (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: -67.417765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -67.417765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -80.635319 (E_RNA)
where:
Base-Base interactions energy: -42.380
where: short stacking energy: -31.137
Base-Backbone interact. energy: -0.171
local terms energy: -38.084409
where:
bonds (distance) C4'-P energy: -9.875
bonds (distance) P-C4' energy: -10.857
flat angles C4'-P-C4' energy: -4.207
flat angles P-C4'-P energy: -4.310
tors. eta vs tors. theta energy: -8.835
Dist. restrs. and SS energy: 13.218 (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: -58.574650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -58.574650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.815175 (E_RNA)
where:
Base-Base interactions energy: -44.902
where: short stacking energy: -36.922
Base-Backbone interact. energy: -0.139
local terms energy: -42.773749
where:
bonds (distance) C4'-P energy: -4.299
bonds (distance) P-C4' energy: -11.514
flat angles C4'-P-C4' energy: -9.595
flat angles P-C4'-P energy: -10.026
tors. eta vs tors. theta energy: -7.339
Dist. restrs. and SS energy: 29.241 (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: -61.109455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -61.109455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -80.840387 (E_RNA)
where:
Base-Base interactions energy: -41.779
where: short stacking energy: -35.971
Base-Backbone interact. energy: -0.002
local terms energy: -39.059697
where:
bonds (distance) C4'-P energy: -9.433
bonds (distance) P-C4' energy: -9.597
flat angles C4'-P-C4' energy: -5.654
flat angles P-C4'-P energy: -4.863
tors. eta vs tors. theta energy: -9.513
Dist. restrs. and SS energy: 19.731 (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: -55.073071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -55.073071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -73.881208 (E_RNA)
where:
Base-Base interactions energy: -26.877
where: short stacking energy: -26.494
Base-Backbone interact. energy: 0.014
local terms energy: -47.017945
where:
bonds (distance) C4'-P energy: -11.101
bonds (distance) P-C4' energy: -11.781
flat angles C4'-P-C4' energy: -13.420
flat angles P-C4'-P energy: -5.524
tors. eta vs tors. theta energy: -5.192
Dist. restrs. and SS energy: 18.808 (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: -66.602846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -66.602846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -81.538872 (E_RNA)
where:
Base-Base interactions energy: -39.200
where: short stacking energy: -36.979
Base-Backbone interact. energy: -0.270
local terms energy: -42.068366
where:
bonds (distance) C4'-P energy: -12.046
bonds (distance) P-C4' energy: -11.504
flat angles C4'-P-C4' energy: -9.647
flat angles P-C4'-P energy: -5.084
tors. eta vs tors. theta energy: -3.788
Dist. restrs. and SS energy: 14.936 (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: -66.499069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -66.499069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -80.707950 (E_RNA)
where:
Base-Base interactions energy: -38.806
where: short stacking energy: -34.266
Base-Backbone interact. energy: -0.317
local terms energy: -41.584524
where:
bonds (distance) C4'-P energy: -12.947
bonds (distance) P-C4' energy: -12.415
flat angles C4'-P-C4' energy: -10.205
flat angles P-C4'-P energy: -1.754
tors. eta vs tors. theta energy: -4.263
Dist. restrs. and SS energy: 14.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 20
Temperature: 1.264500
Total energy: -63.263081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -63.263081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -76.183454 (E_RNA)
where:
Base-Base interactions energy: -31.580
where: short stacking energy: -29.086
Base-Backbone interact. energy: -0.058
local terms energy: -44.545630
where:
bonds (distance) C4'-P energy: -14.032
bonds (distance) P-C4' energy: -10.321
flat angles C4'-P-C4' energy: -10.044
flat angles P-C4'-P energy: -8.630
tors. eta vs tors. theta energy: -1.519
Dist. restrs. and SS energy: 12.920 (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: -67.560825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -67.560825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -76.851285 (E_RNA)
where:
Base-Base interactions energy: -32.546
where: short stacking energy: -29.535
Base-Backbone interact. energy: -0.102
local terms energy: -44.203394
where:
bonds (distance) C4'-P energy: -7.665
bonds (distance) P-C4' energy: -13.239
flat angles C4'-P-C4' energy: -11.070
flat angles P-C4'-P energy: -9.086
tors. eta vs tors. theta energy: -3.143
Dist. restrs. and SS energy: 9.290 (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: -65.299144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -65.299144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -77.109588 (E_RNA)
where:
Base-Base interactions energy: -36.493
where: short stacking energy: -36.015
Base-Backbone interact. energy: -0.705
local terms energy: -39.911611
where:
bonds (distance) C4'-P energy: -9.059
bonds (distance) P-C4' energy: -10.583
flat angles C4'-P-C4' energy: -9.459
flat angles P-C4'-P energy: -3.229
tors. eta vs tors. theta energy: -7.582
Dist. restrs. and SS energy: 11.810 (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: -58.963153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -58.963153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -69.404615 (E_RNA)
where:
Base-Base interactions energy: -29.693
where: short stacking energy: -28.134
Base-Backbone interact. energy: -0.029
local terms energy: -39.681996
where:
bonds (distance) C4'-P energy: -7.864
bonds (distance) P-C4' energy: -13.314
flat angles C4'-P-C4' energy: -11.903
flat angles P-C4'-P energy: -5.070
tors. eta vs tors. theta energy: -1.531
Dist. restrs. and SS energy: 10.441 (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: -64.254206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -64.254206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -74.789787 (E_RNA)
where:
Base-Base interactions energy: -43.160
where: short stacking energy: -34.402
Base-Backbone interact. energy: -0.117
local terms energy: -31.512906
where:
bonds (distance) C4'-P energy: -9.681
bonds (distance) P-C4' energy: -6.760
flat angles C4'-P-C4' energy: -7.692
flat angles P-C4'-P energy: -2.206
tors. eta vs tors. theta energy: -5.175
Dist. restrs. and SS energy: 10.536 (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: -65.831184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -65.831184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -82.211248 (E_RNA)
where:
Base-Base interactions energy: -31.923
where: short stacking energy: -30.173
Base-Backbone interact. energy: -0.313
local terms energy: -49.975395
where:
bonds (distance) C4'-P energy: -10.249
bonds (distance) P-C4' energy: -15.118
flat angles C4'-P-C4' energy: -13.805
flat angles P-C4'-P energy: -8.299
tors. eta vs tors. theta energy: -2.504
Dist. restrs. and SS energy: 16.380 (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: -63.926600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -63.926600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -79.544297 (E_RNA)
where:
Base-Base interactions energy: -33.068
where: short stacking energy: -30.577
Base-Backbone interact. energy: -0.074
local terms energy: -46.402435
where:
bonds (distance) C4'-P energy: -9.548
bonds (distance) P-C4' energy: -13.685
flat angles C4'-P-C4' energy: -10.293
flat angles P-C4'-P energy: -9.456
tors. eta vs tors. theta energy: -3.420
Dist. restrs. and SS energy: 15.618 (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: -68.628718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -68.628718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -82.299856 (E_RNA)
where:
Base-Base interactions energy: -48.924
where: short stacking energy: -41.873
Base-Backbone interact. energy: -0.056
local terms energy: -33.319828
where:
bonds (distance) C4'-P energy: -8.811
bonds (distance) P-C4' energy: -7.183
flat angles C4'-P-C4' energy: -2.591
flat angles P-C4'-P energy: -4.014
tors. eta vs tors. theta energy: -10.721
Dist. restrs. and SS energy: 13.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 28
Temperature: 1.228500
Total energy: -65.950618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -65.950618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -81.989416 (E_RNA)
where:
Base-Base interactions energy: -34.350
where: short stacking energy: -30.700
Base-Backbone interact. energy: -0.033
local terms energy: -47.606739
where:
bonds (distance) C4'-P energy: -8.886
bonds (distance) P-C4' energy: -13.980
flat angles C4'-P-C4' energy: -11.435
flat angles P-C4'-P energy: -5.313
tors. eta vs tors. theta energy: -7.994
Dist. restrs. and SS energy: 16.039 (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: -67.661503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -67.661503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -81.829927 (E_RNA)
where:
Base-Base interactions energy: -43.969
where: short stacking energy: -28.461
Base-Backbone interact. energy: -0.681
local terms energy: -37.179286
where:
bonds (distance) C4'-P energy: -11.742
bonds (distance) P-C4' energy: -9.851
flat angles C4'-P-C4' energy: -5.793
flat angles P-C4'-P energy: 0.382
tors. eta vs tors. theta energy: -10.175
Dist. restrs. and SS energy: 14.168 (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: -59.747287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -59.747287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -79.729656 (E_RNA)
where:
Base-Base interactions energy: -41.974
where: short stacking energy: -35.351
Base-Backbone interact. energy: -0.002
local terms energy: -37.754424
where:
bonds (distance) C4'-P energy: -10.497
bonds (distance) P-C4' energy: -8.636
flat angles C4'-P-C4' energy: -8.305
flat angles P-C4'-P energy: -3.315
tors. eta vs tors. theta energy: -7.002
Dist. restrs. and SS energy: 19.982 (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: -64.546702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -64.546702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -81.229302 (E_RNA)
where:
Base-Base interactions energy: -34.868
where: short stacking energy: -32.368
Base-Backbone interact. energy: -0.003
local terms energy: -46.357722
where:
bonds (distance) C4'-P energy: -10.331
bonds (distance) P-C4' energy: -11.532
flat angles C4'-P-C4' energy: -11.993
flat angles P-C4'-P energy: -4.651
tors. eta vs tors. theta energy: -7.850
Dist. restrs. and SS energy: 16.683 (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: -68.204302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -68.204302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.251374 (E_RNA)
where:
Base-Base interactions energy: -37.899
where: short stacking energy: -34.758
Base-Backbone interact. energy: -0.104
local terms energy: -47.248873
where:
bonds (distance) C4'-P energy: -12.327
bonds (distance) P-C4' energy: -10.159
flat angles C4'-P-C4' energy: -9.817
flat angles P-C4'-P energy: -7.700
tors. eta vs tors. theta energy: -7.246
Dist. restrs. and SS energy: 17.047 (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: -64.606152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -64.606152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -79.727352 (E_RNA)
where:
Base-Base interactions energy: -42.926
where: short stacking energy: -39.282
Base-Backbone interact. energy: -0.298
local terms energy: -36.503305
where:
bonds (distance) C4'-P energy: -5.780
bonds (distance) P-C4' energy: -11.364
flat angles C4'-P-C4' energy: -11.276
flat angles P-C4'-P energy: -5.315
tors. eta vs tors. theta energy: -2.768
Dist. restrs. and SS energy: 15.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 34
Temperature: 1.201500
Total energy: -66.414637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -66.414637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -81.155639 (E_RNA)
where:
Base-Base interactions energy: -35.616
where: short stacking energy: -31.024
Base-Backbone interact. energy: -0.184
local terms energy: -45.355242
where:
bonds (distance) C4'-P energy: -14.947
bonds (distance) P-C4' energy: -13.538
flat angles C4'-P-C4' energy: -5.410
flat angles P-C4'-P energy: -8.069
tors. eta vs tors. theta energy: -3.391
Dist. restrs. and SS energy: 14.741 (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: -63.626379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -63.626379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -72.646536 (E_RNA)
where:
Base-Base interactions energy: -40.828
where: short stacking energy: -35.825
Base-Backbone interact. energy: -0.004
local terms energy: -31.814767
where:
bonds (distance) C4'-P energy: -7.359
bonds (distance) P-C4' energy: -8.686
flat angles C4'-P-C4' energy: -6.139
flat angles P-C4'-P energy: -4.202
tors. eta vs tors. theta energy: -5.429
Dist. restrs. and SS energy: 9.020 (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: -73.771047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -73.771047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.388132 (E_RNA)
where:
Base-Base interactions energy: -50.093
where: short stacking energy: -44.892
Base-Backbone interact. energy: -0.208
local terms energy: -49.086825
where:
bonds (distance) C4'-P energy: -13.277
bonds (distance) P-C4' energy: -10.908
flat angles C4'-P-C4' energy: -7.527
flat angles P-C4'-P energy: -7.591
tors. eta vs tors. theta energy: -9.783
Dist. restrs. and SS energy: 25.617 (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: -75.179914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -75.179914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.545601 (E_RNA)
where:
Base-Base interactions energy: -43.900
where: short stacking energy: -36.595
Base-Backbone interact. energy: -0.168
local terms energy: -45.477788
where:
bonds (distance) C4'-P energy: -10.275
bonds (distance) P-C4' energy: -11.805
flat angles C4'-P-C4' energy: -11.399
flat angles P-C4'-P energy: -8.315
tors. eta vs tors. theta energy: -3.685
Dist. restrs. and SS energy: 14.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 38
Temperature: 1.183500
Total energy: -76.483465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -76.483465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -87.237418 (E_RNA)
where:
Base-Base interactions energy: -42.557
where: short stacking energy: -39.907
Base-Backbone interact. energy: -0.014
local terms energy: -44.665845
where:
bonds (distance) C4'-P energy: -11.773
bonds (distance) P-C4' energy: -13.501
flat angles C4'-P-C4' energy: -6.820
flat angles P-C4'-P energy: -4.472
tors. eta vs tors. theta energy: -8.100
Dist. restrs. and SS energy: 10.754 (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: -64.402456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -64.402456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -76.972433 (E_RNA)
where:
Base-Base interactions energy: -34.809
where: short stacking energy: -31.928
Base-Backbone interact. energy: -0.039
local terms energy: -42.124590
where:
bonds (distance) C4'-P energy: -10.115
bonds (distance) P-C4' energy: -9.836
flat angles C4'-P-C4' energy: -11.152
flat angles P-C4'-P energy: -8.046
tors. eta vs tors. theta energy: -2.976
Dist. restrs. and SS energy: 12.570 (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: -73.138835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -73.138835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.135767 (E_RNA)
where:
Base-Base interactions energy: -37.782
where: short stacking energy: -31.690
Base-Backbone interact. energy: -0.069
local terms energy: -47.285592
where:
bonds (distance) C4'-P energy: -13.465
bonds (distance) P-C4' energy: -14.633
flat angles C4'-P-C4' energy: -9.455
flat angles P-C4'-P energy: -6.848
tors. eta vs tors. theta energy: -2.885
Dist. restrs. and SS energy: 11.997 (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: -65.023534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -65.023534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -80.766853 (E_RNA)
where:
Base-Base interactions energy: -38.619
where: short stacking energy: -33.201
Base-Backbone interact. energy: -0.030
local terms energy: -42.118339
where:
bonds (distance) C4'-P energy: -10.240
bonds (distance) P-C4' energy: -10.128
flat angles C4'-P-C4' energy: -8.887
flat angles P-C4'-P energy: -2.448
tors. eta vs tors. theta energy: -10.415
Dist. restrs. and SS energy: 15.743 (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: -77.718050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.718050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -85.450683 (E_RNA)
where:
Base-Base interactions energy: -40.404
where: short stacking energy: -32.413
Base-Backbone interact. energy: -0.109
local terms energy: -44.937273
where:
bonds (distance) C4'-P energy: -11.523
bonds (distance) P-C4' energy: -13.058
flat angles C4'-P-C4' energy: -10.376
flat angles P-C4'-P energy: -5.744
tors. eta vs tors. theta energy: -4.237
Dist. restrs. and SS energy: 7.733 (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: -67.853244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -67.853244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -74.920090 (E_RNA)
where:
Base-Base interactions energy: -35.470
where: short stacking energy: -32.215
Base-Backbone interact. energy: 0.980
local terms energy: -40.430777
where:
bonds (distance) C4'-P energy: -13.900
bonds (distance) P-C4' energy: -11.760
flat angles C4'-P-C4' energy: -3.740
flat angles P-C4'-P energy: -7.100
tors. eta vs tors. theta energy: -3.930
Dist. restrs. and SS energy: 7.067 (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: -72.535022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -72.535022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -81.294324 (E_RNA)
where:
Base-Base interactions energy: -41.243
where: short stacking energy: -37.203
Base-Backbone interact. energy: -0.001
local terms energy: -40.049994
where:
bonds (distance) C4'-P energy: -8.738
bonds (distance) P-C4' energy: -12.132
flat angles C4'-P-C4' energy: -10.630
flat angles P-C4'-P energy: -3.058
tors. eta vs tors. theta energy: -5.491
Dist. restrs. and SS energy: 8.759 (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: -77.223515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -77.223515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.089373 (E_RNA)
where:
Base-Base interactions energy: -43.907
where: short stacking energy: -41.121
Base-Backbone interact. energy: -0.006
local terms energy: -50.176491
where:
bonds (distance) C4'-P energy: -6.966
bonds (distance) P-C4' energy: -15.023
flat angles C4'-P-C4' energy: -13.208
flat angles P-C4'-P energy: -9.356
tors. eta vs tors. theta energy: -5.624
Dist. restrs. and SS energy: 16.866 (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: -76.716557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -76.716557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.913013 (E_RNA)
where:
Base-Base interactions energy: -42.430
where: short stacking energy: -38.947
Base-Backbone interact. energy: -0.010
local terms energy: -44.473364
where:
bonds (distance) C4'-P energy: -9.549
bonds (distance) P-C4' energy: -13.839
flat angles C4'-P-C4' energy: -5.426
flat angles P-C4'-P energy: -5.680
tors. eta vs tors. theta energy: -9.980
Dist. restrs. and SS energy: 10.196 (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: -73.726053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -73.726053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -86.849232 (E_RNA)
where:
Base-Base interactions energy: -48.428
where: short stacking energy: -32.907
Base-Backbone interact. energy: -0.010
local terms energy: -38.411644
where:
bonds (distance) C4'-P energy: -10.850
bonds (distance) P-C4' energy: -7.716
flat angles C4'-P-C4' energy: -5.436
flat angles P-C4'-P energy: -8.520
tors. eta vs tors. theta energy: -5.890
Dist. restrs. and SS energy: 13.123 (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: -94.912037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.912037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.948600 (E_RNA)
where:
Base-Base interactions energy: -52.825
where: short stacking energy: -44.323
Base-Backbone interact. energy: -0.025
local terms energy: -53.098439
where:
bonds (distance) C4'-P energy: -10.301
bonds (distance) P-C4' energy: -12.345
flat angles C4'-P-C4' energy: -10.933
flat angles P-C4'-P energy: -7.661
tors. eta vs tors. theta energy: -11.858
Dist. restrs. and SS energy: 11.037 (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: -81.110447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -81.110447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.320439 (E_RNA)
where:
Base-Base interactions energy: -63.429
where: short stacking energy: -49.419
Base-Backbone interact. energy: -0.084
local terms energy: -32.807744
where:
bonds (distance) C4'-P energy: -0.917
bonds (distance) P-C4' energy: -6.772
flat angles C4'-P-C4' energy: -11.389
flat angles P-C4'-P energy: -6.432
tors. eta vs tors. theta energy: -7.298
Dist. restrs. and SS energy: 15.210 (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: -82.500402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -82.500402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.672227 (E_RNA)
where:
Base-Base interactions energy: -40.610
where: short stacking energy: -32.876
Base-Backbone interact. energy: -0.036
local terms energy: -56.026544
where:
bonds (distance) C4'-P energy: -11.505
bonds (distance) P-C4' energy: -12.229
flat angles C4'-P-C4' energy: -13.626
flat angles P-C4'-P energy: -10.219
tors. eta vs tors. theta energy: -8.447
Dist. restrs. and SS energy: 14.172 (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: -75.553619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -75.553619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.652663 (E_RNA)
where:
Base-Base interactions energy: -39.642
where: short stacking energy: -37.544
Base-Backbone interact. energy: -0.052
local terms energy: -49.958751
where:
bonds (distance) C4'-P energy: -12.331
bonds (distance) P-C4' energy: -13.060
flat angles C4'-P-C4' energy: -11.023
flat angles P-C4'-P energy: -7.102
tors. eta vs tors. theta energy: -6.443
Dist. restrs. and SS energy: 14.099 (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: -74.276793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -74.276793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.772465 (E_RNA)
where:
Base-Base interactions energy: -45.143
where: short stacking energy: -40.647
Base-Backbone interact. energy: 0.194
local terms energy: -43.823914
where:
bonds (distance) C4'-P energy: -11.900
bonds (distance) P-C4' energy: -11.373
flat angles C4'-P-C4' energy: -2.918
flat angles P-C4'-P energy: -6.502
tors. eta vs tors. theta energy: -11.130
Dist. restrs. and SS energy: 14.496 (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: -81.320507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -81.320507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -92.528511 (E_RNA)
where:
Base-Base interactions energy: -38.845
where: short stacking energy: -40.953
Base-Backbone interact. energy: -0.028
local terms energy: -53.656100
where:
bonds (distance) C4'-P energy: -12.691
bonds (distance) P-C4' energy: -13.737
flat angles C4'-P-C4' energy: -10.753
flat angles P-C4'-P energy: -6.797
tors. eta vs tors. theta energy: -9.678
Dist. restrs. and SS energy: 11.208 (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: -81.099666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -81.099666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.262972 (E_RNA)
where:
Base-Base interactions energy: -48.673
where: short stacking energy: -42.840
Base-Backbone interact. energy: -1.336
local terms energy: -47.253996
where:
bonds (distance) C4'-P energy: -11.599
bonds (distance) P-C4' energy: -12.853
flat angles C4'-P-C4' energy: -9.392
flat angles P-C4'-P energy: -7.168
tors. eta vs tors. theta energy: -6.243
Dist. restrs. and SS energy: 16.163 (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: -89.306609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -89.306609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.361190 (E_RNA)
where:
Base-Base interactions energy: -48.709
where: short stacking energy: -34.202
Base-Backbone interact. energy: -0.111
local terms energy: -52.540817
where:
bonds (distance) C4'-P energy: -13.224
bonds (distance) P-C4' energy: -14.783
flat angles C4'-P-C4' energy: -9.763
flat angles P-C4'-P energy: -7.209
tors. eta vs tors. theta energy: -7.561
Dist. restrs. and SS energy: 12.055 (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: -81.273890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -81.273890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -89.900835 (E_RNA)
where:
Base-Base interactions energy: -39.444
where: short stacking energy: -37.010
Base-Backbone interact. energy: -0.081
local terms energy: -50.376697
where:
bonds (distance) C4'-P energy: -12.157
bonds (distance) P-C4' energy: -12.807
flat angles C4'-P-C4' energy: -12.533
flat angles P-C4'-P energy: -2.900
tors. eta vs tors. theta energy: -9.980
Dist. restrs. and SS energy: 8.627 (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: -85.254320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.254320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.863381 (E_RNA)
where:
Base-Base interactions energy: -46.280
where: short stacking energy: -40.216
Base-Backbone interact. energy: -0.070
local terms energy: -48.513390
where:
bonds (distance) C4'-P energy: -12.437
bonds (distance) P-C4' energy: -10.091
flat angles C4'-P-C4' energy: -9.765
flat angles P-C4'-P energy: -7.313
tors. eta vs tors. theta energy: -8.907
Dist. restrs. and SS energy: 9.609 (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: -86.145068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.145068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.517729 (E_RNA)
where:
Base-Base interactions energy: -50.586
where: short stacking energy: -46.622
Base-Backbone interact. energy: -0.280
local terms energy: -48.651948
where:
bonds (distance) C4'-P energy: -9.723
bonds (distance) P-C4' energy: -12.157
flat angles C4'-P-C4' energy: -11.773
flat angles P-C4'-P energy: -6.498
tors. eta vs tors. theta energy: -8.501
Dist. restrs. and SS energy: 13.373 (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: -96.068671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -96.068671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.700851 (E_RNA)
where:
Base-Base interactions energy: -58.836
where: short stacking energy: -44.355
Base-Backbone interact. energy: -0.028
local terms energy: -46.836566
where:
bonds (distance) C4'-P energy: -13.187
bonds (distance) P-C4' energy: -10.038
flat angles C4'-P-C4' energy: -7.345
flat angles P-C4'-P energy: -4.473
tors. eta vs tors. theta energy: -11.794
Dist. restrs. and SS energy: 9.632 (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: -103.580066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.580066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -119.511398 (E_RNA)
where:
Base-Base interactions energy: -63.759
where: short stacking energy: -46.039
Base-Backbone interact. energy: -0.553
local terms energy: -55.199675
where:
bonds (distance) C4'-P energy: -11.624
bonds (distance) P-C4' energy: -16.221
flat angles C4'-P-C4' energy: -8.404
flat angles P-C4'-P energy: -7.946
tors. eta vs tors. theta energy: -11.005
Dist. restrs. and SS energy: 15.931 (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: -90.052574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -90.052574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.544143 (E_RNA)
where:
Base-Base interactions energy: -52.934
where: short stacking energy: -51.058
Base-Backbone interact. energy: -0.011
local terms energy: -51.599001
where:
bonds (distance) C4'-P energy: -9.550
bonds (distance) P-C4' energy: -10.042
flat angles C4'-P-C4' energy: -8.127
flat angles P-C4'-P energy: -10.251
tors. eta vs tors. theta energy: -13.629
Dist. restrs. and SS energy: 14.492 (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: -92.187677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.187677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.878563 (E_RNA)
where:
Base-Base interactions energy: -50.093
where: short stacking energy: -46.748
Base-Backbone interact. energy: -0.012
local terms energy: -48.773463
where:
bonds (distance) C4'-P energy: -10.433
bonds (distance) P-C4' energy: -9.344
flat angles C4'-P-C4' energy: -10.543
flat angles P-C4'-P energy: -6.243
tors. eta vs tors. theta energy: -12.211
Dist. restrs. and SS energy: 6.691 (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: -84.652714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.652714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.835764 (E_RNA)
where:
Base-Base interactions energy: -59.403
where: short stacking energy: -48.704
Base-Backbone interact. energy: -0.232
local terms energy: -37.200349
where:
bonds (distance) C4'-P energy: -10.170
bonds (distance) P-C4' energy: -8.336
flat angles C4'-P-C4' energy: -2.111
flat angles P-C4'-P energy: -7.564
tors. eta vs tors. theta energy: -9.019
Dist. restrs. and SS energy: 12.183 (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: -83.001760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.001760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.834846 (E_RNA)
where:
Base-Base interactions energy: -48.921
where: short stacking energy: -48.218
Base-Backbone interact. energy: -0.060
local terms energy: -55.853720
where:
bonds (distance) C4'-P energy: -12.313
bonds (distance) P-C4' energy: -13.468
flat angles C4'-P-C4' energy: -10.466
flat angles P-C4'-P energy: -8.145
tors. eta vs tors. theta energy: -11.462
Dist. restrs. and SS energy: 21.833 (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: -83.122826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.122826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -94.231579 (E_RNA)
where:
Base-Base interactions energy: -47.037
where: short stacking energy: -42.822
Base-Backbone interact. energy: -0.051
local terms energy: -47.143424
where:
bonds (distance) C4'-P energy: -9.468
bonds (distance) P-C4' energy: -12.437
flat angles C4'-P-C4' energy: -6.361
flat angles P-C4'-P energy: -7.979
tors. eta vs tors. theta energy: -10.898
Dist. restrs. and SS energy: 11.109 (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: -84.027401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.027401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -95.520796 (E_RNA)
where:
Base-Base interactions energy: -49.088
where: short stacking energy: -43.656
Base-Backbone interact. energy: -0.531
local terms energy: -45.901926
where:
bonds (distance) C4'-P energy: -11.076
bonds (distance) P-C4' energy: -13.183
flat angles C4'-P-C4' energy: -10.199
flat angles P-C4'-P energy: -3.720
tors. eta vs tors. theta energy: -7.724
Dist. restrs. and SS energy: 11.493 (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: -80.292841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -80.292841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -88.645590 (E_RNA)
where:
Base-Base interactions energy: -45.493
where: short stacking energy: -38.242
Base-Backbone interact. energy: -0.097
local terms energy: -43.055756
where:
bonds (distance) C4'-P energy: -5.289
bonds (distance) P-C4' energy: -13.709
flat angles C4'-P-C4' energy: -9.365
flat angles P-C4'-P energy: -5.250
tors. eta vs tors. theta energy: -9.443
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: 68
Temperature: 1.048500
Total energy: -76.102825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -76.102825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -91.082464 (E_RNA)
where:
Base-Base interactions energy: -42.656
where: short stacking energy: -38.540
Base-Backbone interact. energy: -0.004
local terms energy: -48.422610
where:
bonds (distance) C4'-P energy: -13.009
bonds (distance) P-C4' energy: -11.823
flat angles C4'-P-C4' energy: -10.050
flat angles P-C4'-P energy: -7.375
tors. eta vs tors. theta energy: -6.166
Dist. restrs. and SS energy: 14.980 (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: -84.100282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -84.100282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -97.480122 (E_RNA)
where:
Base-Base interactions energy: -40.216
where: short stacking energy: -32.211
Base-Backbone interact. energy: -0.033
local terms energy: -57.231235
where:
bonds (distance) C4'-P energy: -12.832
bonds (distance) P-C4' energy: -12.408
flat angles C4'-P-C4' energy: -13.066
flat angles P-C4'-P energy: -9.914
tors. eta vs tors. theta energy: -9.012
Dist. restrs. and SS energy: 13.380 (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: -83.422802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -83.422802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.696513 (E_RNA)
where:
Base-Base interactions energy: -55.454
where: short stacking energy: -47.085
Base-Backbone interact. energy: -0.126
local terms energy: -43.116841
where:
bonds (distance) C4'-P energy: -9.407
bonds (distance) P-C4' energy: -9.748
flat angles C4'-P-C4' energy: -8.991
flat angles P-C4'-P energy: -8.813
tors. eta vs tors. theta energy: -6.159
Dist. restrs. and SS energy: 15.274 (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: -86.351702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.351702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -101.232831 (E_RNA)
where:
Base-Base interactions energy: -49.198
where: short stacking energy: -41.326
Base-Backbone interact. energy: -0.065
local terms energy: -51.970090
where:
bonds (distance) C4'-P energy: -14.317
bonds (distance) P-C4' energy: -14.421
flat angles C4'-P-C4' energy: -7.908
flat angles P-C4'-P energy: -9.455
tors. eta vs tors. theta energy: -5.869
Dist. restrs. and SS energy: 14.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 72
Temperature: 1.030500
Total energy: -95.978626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.978626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.860675 (E_RNA)
where:
Base-Base interactions energy: -58.148
where: short stacking energy: -44.013
Base-Backbone interact. energy: -0.277
local terms energy: -52.435344
where:
bonds (distance) C4'-P energy: -9.487
bonds (distance) P-C4' energy: -15.244
flat angles C4'-P-C4' energy: -11.822
flat angles P-C4'-P energy: -3.806
tors. eta vs tors. theta energy: -12.076
Dist. restrs. and SS energy: 14.882 (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: -97.302562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.302562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.610129 (E_RNA)
where:
Base-Base interactions energy: -64.860
where: short stacking energy: -39.241
Base-Backbone interact. energy: -0.274
local terms energy: -47.476402
where:
bonds (distance) C4'-P energy: -12.133
bonds (distance) P-C4' energy: -7.157
flat angles C4'-P-C4' energy: -14.293
flat angles P-C4'-P energy: -5.810
tors. eta vs tors. theta energy: -8.084
Dist. restrs. and SS energy: 15.308 (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: -97.437380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.437380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -113.807862 (E_RNA)
where:
Base-Base interactions energy: -55.436
where: short stacking energy: -42.068
Base-Backbone interact. energy: -0.361
local terms energy: -58.010119
where:
bonds (distance) C4'-P energy: -11.999
bonds (distance) P-C4' energy: -15.147
flat angles C4'-P-C4' energy: -13.929
flat angles P-C4'-P energy: -6.339
tors. eta vs tors. theta energy: -10.597
Dist. restrs. and SS energy: 16.370 (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: -101.130360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -101.130360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.713851 (E_RNA)
where:
Base-Base interactions energy: -69.046
where: short stacking energy: -41.226
Base-Backbone interact. energy: -0.512
local terms energy: -45.156267
where:
bonds (distance) C4'-P energy: -12.041
bonds (distance) P-C4' energy: -8.894
flat angles C4'-P-C4' energy: -8.459
flat angles P-C4'-P energy: -6.431
tors. eta vs tors. theta energy: -9.331
Dist. restrs. and SS energy: 13.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 76
Temperature: 1.012500
Total energy: -97.225559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.225559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.348233 (E_RNA)
where:
Base-Base interactions energy: -52.857
where: short stacking energy: -37.919
Base-Backbone interact. energy: -0.010
local terms energy: -52.482136
where:
bonds (distance) C4'-P energy: -9.628
bonds (distance) P-C4' energy: -13.818
flat angles C4'-P-C4' energy: -13.496
flat angles P-C4'-P energy: -7.016
tors. eta vs tors. theta energy: -8.524
Dist. restrs. and SS energy: 8.123 (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: -94.493207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -94.493207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.800769 (E_RNA)
where:
Base-Base interactions energy: -59.325
where: short stacking energy: -47.505
Base-Backbone interact. energy: 2.195
local terms energy: -51.671168
where:
bonds (distance) C4'-P energy: -12.762
bonds (distance) P-C4' energy: -12.799
flat angles C4'-P-C4' energy: -8.099
flat angles P-C4'-P energy: -8.595
tors. eta vs tors. theta energy: -9.417
Dist. restrs. and SS energy: 14.308 (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: -91.730071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.730071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.054674 (E_RNA)
where:
Base-Base interactions energy: -50.481
where: short stacking energy: -48.640
Base-Backbone interact. energy: -0.003
local terms energy: -56.570546
where:
bonds (distance) C4'-P energy: -15.080
bonds (distance) P-C4' energy: -11.381
flat angles C4'-P-C4' energy: -8.792
flat angles P-C4'-P energy: -10.326
tors. eta vs tors. theta energy: -10.992
Dist. restrs. and SS energy: 15.325 (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: -103.627281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.627281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.540132 (E_RNA)
where:
Base-Base interactions energy: -54.365
where: short stacking energy: -53.877
Base-Backbone interact. energy: -0.007
local terms energy: -60.168604
where:
bonds (distance) C4'-P energy: -12.618
bonds (distance) P-C4' energy: -10.523
flat angles C4'-P-C4' energy: -14.933
flat angles P-C4'-P energy: -8.601
tors. eta vs tors. theta energy: -13.494
Dist. restrs. and SS energy: 10.913 (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: -91.838522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.838522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.159091 (E_RNA)
where:
Base-Base interactions energy: -49.315
where: short stacking energy: -48.980
Base-Backbone interact. energy: -0.013
local terms energy: -54.831552
where:
bonds (distance) C4'-P energy: -11.167
bonds (distance) P-C4' energy: -15.032
flat angles C4'-P-C4' energy: -11.173
flat angles P-C4'-P energy: -5.759
tors. eta vs tors. theta energy: -11.701
Dist. restrs. and SS energy: 12.321 (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: -95.593040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -95.593040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -108.491520 (E_RNA)
where:
Base-Base interactions energy: -55.421
where: short stacking energy: -45.799
Base-Backbone interact. energy: -0.122
local terms energy: -52.948540
where:
bonds (distance) C4'-P energy: -11.884
bonds (distance) P-C4' energy: -14.921
flat angles C4'-P-C4' energy: -12.439
flat angles P-C4'-P energy: -4.308
tors. eta vs tors. theta energy: -9.396
Dist. restrs. and SS energy: 12.898 (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: -91.352122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -91.352122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -99.701691 (E_RNA)
where:
Base-Base interactions energy: -47.928
where: short stacking energy: -38.071
Base-Backbone interact. energy: -0.075
local terms energy: -51.698865
where:
bonds (distance) C4'-P energy: -14.176
bonds (distance) P-C4' energy: -15.473
flat angles C4'-P-C4' energy: -10.551
flat angles P-C4'-P energy: -2.664
tors. eta vs tors. theta energy: -8.834
Dist. restrs. and SS energy: 8.350 (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: -103.865150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.865150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.826953 (E_RNA)
where:
Base-Base interactions energy: -61.963
where: short stacking energy: -46.044
Base-Backbone interact. energy: -0.075
local terms energy: -47.788673
where:
bonds (distance) C4'-P energy: -8.972
bonds (distance) P-C4' energy: -15.287
flat angles C4'-P-C4' energy: -8.815
flat angles P-C4'-P energy: -3.677
tors. eta vs tors. theta energy: -11.038
Dist. restrs. and SS energy: 5.962 (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: -107.247532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.247532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.020205 (E_RNA)
where:
Base-Base interactions energy: -63.953
where: short stacking energy: -45.919
Base-Backbone interact. energy: -0.046
local terms energy: -53.021406
where:
bonds (distance) C4'-P energy: -13.505
bonds (distance) P-C4' energy: -13.838
flat angles C4'-P-C4' energy: -9.756
flat angles P-C4'-P energy: -6.008
tors. eta vs tors. theta energy: -9.913
Dist. restrs. and SS energy: 9.773 (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: -107.889923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -107.889923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -117.644175 (E_RNA)
where:
Base-Base interactions energy: -63.668
where: short stacking energy: -52.520
Base-Backbone interact. energy: -1.284
local terms energy: -52.692509
where:
bonds (distance) C4'-P energy: -10.803
bonds (distance) P-C4' energy: -12.179
flat angles C4'-P-C4' energy: -11.110
flat angles P-C4'-P energy: -8.060
tors. eta vs tors. theta energy: -10.541
Dist. restrs. and SS energy: 9.754 (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: -99.563659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -99.563659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -110.519575 (E_RNA)
where:
Base-Base interactions energy: -56.193
where: short stacking energy: -47.365
Base-Backbone interact. energy: -0.013
local terms energy: -54.313817
where:
bonds (distance) C4'-P energy: -10.878
bonds (distance) P-C4' energy: -14.234
flat angles C4'-P-C4' energy: -13.467
flat angles P-C4'-P energy: -6.031
tors. eta vs tors. theta energy: -9.703
Dist. restrs. and SS energy: 10.956 (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: -112.797217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -112.797217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.791659 (E_RNA)
where:
Base-Base interactions energy: -66.312
where: short stacking energy: -47.788
Base-Backbone interact. energy: -0.019
local terms energy: -54.461457
where:
bonds (distance) C4'-P energy: -12.658
bonds (distance) P-C4' energy: -12.265
flat angles C4'-P-C4' energy: -9.884
flat angles P-C4'-P energy: -9.124
tors. eta vs tors. theta energy: -10.531
Dist. restrs. and SS energy: 7.994 (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: -115.474838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -115.474838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.519838 (E_RNA)
where:
Base-Base interactions energy: -65.044
where: short stacking energy: -49.184
Base-Backbone interact. energy: -0.028
local terms energy: -56.447243
where:
bonds (distance) C4'-P energy: -12.964
bonds (distance) P-C4' energy: -11.541
flat angles C4'-P-C4' energy: -10.756
flat angles P-C4'-P energy: -9.112
tors. eta vs tors. theta energy: -12.075
Dist. restrs. and SS energy: 6.045 (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: -97.973038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -97.973038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -104.874800 (E_RNA)
where:
Base-Base interactions energy: -50.349
where: short stacking energy: -44.544
Base-Backbone interact. energy: -0.029
local terms energy: -54.496612
where:
bonds (distance) C4'-P energy: -13.083
bonds (distance) P-C4' energy: -14.750
flat angles C4'-P-C4' energy: -11.815
flat angles P-C4'-P energy: -4.427
tors. eta vs tors. theta energy: -10.422
Dist. restrs. and SS energy: 6.902 (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: -104.224413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.224413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.653780 (E_RNA)
where:
Base-Base interactions energy: -67.913
where: short stacking energy: -36.739
Base-Backbone interact. energy: -0.375
local terms energy: -47.366028
where:
bonds (distance) C4'-P energy: -11.921
bonds (distance) P-C4' energy: -10.246
flat angles C4'-P-C4' energy: -14.311
flat angles P-C4'-P energy: -7.249
tors. eta vs tors. theta energy: -3.639
Dist. restrs. and SS energy: 11.429 (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: -104.598479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -104.598479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.255910 (E_RNA)
where:
Base-Base interactions energy: -53.746
where: short stacking energy: -47.685
Base-Backbone interact. energy: -0.015
local terms energy: -60.494707
where:
bonds (distance) C4'-P energy: -12.976
bonds (distance) P-C4' energy: -15.305
flat angles C4'-P-C4' energy: -14.577
flat angles P-C4'-P energy: -4.486
tors. eta vs tors. theta energy: -13.150
Dist. restrs. and SS energy: 9.657 (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: -103.802239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -103.802239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -114.996609 (E_RNA)
where:
Base-Base interactions energy: -55.322
where: short stacking energy: -51.325
Base-Backbone interact. energy: -0.016
local terms energy: -59.658416
where:
bonds (distance) C4'-P energy: -14.112
bonds (distance) P-C4' energy: -12.100
flat angles C4'-P-C4' energy: -12.137
flat angles P-C4'-P energy: -8.151
tors. eta vs tors. theta energy: -13.158
Dist. restrs. and SS energy: 11.194 (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: -92.153477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.153477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.172381 (E_RNA)
where:
Base-Base interactions energy: -55.212
where: short stacking energy: -50.698
Base-Backbone interact. energy: -0.048
local terms energy: -51.912956
where:
bonds (distance) C4'-P energy: -11.560
bonds (distance) P-C4' energy: -13.465
flat angles C4'-P-C4' energy: -7.900
flat angles P-C4'-P energy: -5.069
tors. eta vs tors. theta energy: -13.919
Dist. restrs. and SS energy: 15.019 (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: -106.214391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.214391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -112.850830 (E_RNA)
where:
Base-Base interactions energy: -59.400
where: short stacking energy: -53.580
Base-Backbone interact. energy: -0.153
local terms energy: -53.297915
where:
bonds (distance) C4'-P energy: -12.770
bonds (distance) P-C4' energy: -10.468
flat angles C4'-P-C4' energy: -6.390
flat angles P-C4'-P energy: -8.356
tors. eta vs tors. theta energy: -15.313
Dist. restrs. and SS energy: 6.636 (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: -100.790680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -100.790680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -111.495130 (E_RNA)
where:
Base-Base interactions energy: -53.657
where: short stacking energy: -51.135
Base-Backbone interact. energy: -0.102
local terms energy: -57.736157
where:
bonds (distance) C4'-P energy: -14.475
bonds (distance) P-C4' energy: -13.716
flat angles C4'-P-C4' energy: -12.156
flat angles P-C4'-P energy: -7.839
tors. eta vs tors. theta energy: -9.550
Dist. restrs. and SS energy: 10.704 (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: -98.117232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -98.117232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -109.544918 (E_RNA)
where:
Base-Base interactions energy: -55.832
where: short stacking energy: -45.542
Base-Backbone interact. energy: -1.340
local terms energy: -52.372734
where:
bonds (distance) C4'-P energy: -11.110
bonds (distance) P-C4' energy: -11.956
flat angles C4'-P-C4' energy: -11.775
flat angles P-C4'-P energy: -7.127
tors. eta vs tors. theta energy: -10.404
Dist. restrs. and SS energy: 11.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 97
Temperature: 0.918000
Total energy: -110.277087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -110.277087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -121.145618 (E_RNA)
where:
Base-Base interactions energy: -62.555
where: short stacking energy: -51.827
Base-Backbone interact. energy: 0.307
local terms energy: -58.897793
where:
bonds (distance) C4'-P energy: -12.888
bonds (distance) P-C4' energy: -12.150
flat angles C4'-P-C4' energy: -14.819
flat angles P-C4'-P energy: -7.458
tors. eta vs tors. theta energy: -11.583
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: 98
Temperature: 0.913500
Total energy: -106.724236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -106.724236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -115.774023 (E_RNA)
where:
Base-Base interactions energy: -59.204
where: short stacking energy: -44.580
Base-Backbone interact. energy: -0.258
local terms energy: -56.311761
where:
bonds (distance) C4'-P energy: -13.366
bonds (distance) P-C4' energy: -14.843
flat angles C4'-P-C4' energy: -7.732
flat angles P-C4'-P energy: -10.274
tors. eta vs tors. theta energy: -10.097
Dist. restrs. and SS energy: 9.050 (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: -111.282525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -111.282525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -120.755189 (E_RNA)
where:
Base-Base interactions energy: -58.570
where: short stacking energy: -57.172
Base-Backbone interact. energy: 1.015
local terms energy: -63.200502
where:
bonds (distance) C4'-P energy: -10.170
bonds (distance) P-C4' energy: -13.783
flat angles C4'-P-C4' energy: -13.100
flat angles P-C4'-P energy: -10.666
tors. eta vs tors. theta energy: -15.481
Dist. restrs. and SS energy: 9.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 100
Temperature: 0.904500
Total energy: -92.430773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -92.430773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -105.154053 (E_RNA)
where:
Base-Base interactions energy: -50.417
where: short stacking energy: -42.317
Base-Backbone interact. energy: 1.299
local terms energy: -56.036141
where:
bonds (distance) C4'-P energy: -14.806
bonds (distance) P-C4' energy: -12.283
flat angles C4'-P-C4' energy: -10.104
flat angles P-C4'-P energy: -6.822
tors. eta vs tors. theta energy: -12.022
Dist. restrs. and SS energy: 12.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -88.966274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -88.966274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -98.206627 (E_RNA)
where:
Base-Base interactions energy: -45.306
where: short stacking energy: -41.611
Base-Backbone interact. energy: -0.103
local terms energy: -52.797164
where:
bonds (distance) C4'-P energy: -14.148
bonds (distance) P-C4' energy: -13.994
flat angles C4'-P-C4' energy: -6.629
flat angles P-C4'-P energy: -8.556
tors. eta vs tors. theta energy: -9.470
Dist. restrs. and SS energy: 9.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
.writing output
current total energy: -69.038028
recalc. total energy: -69.038028
numberOfNucleotides: 18
initial temperature kT: 1.350000
moves confirmed at first: 2065551
moves confirmed later: 2405538
all moves confirmed: 4471089
percent of confirmed moves: 2.794431
out arg RESULTS//1/G-quadruplex-87e5f5a2_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: 298.887 seconds