Decomposition analysis

lee yx

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Aug 31, 2022, 4:43:57 AM8/31/22

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I did the residue free energy decomposition after MMGBSA, why there are many residues with very high energy, even to -100kcalmol-1, while Gbind is only -50kcalmol-1

Mario Ernesto

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Aug 31, 2022, 10:44:08 AM8/31/22

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Could you provide a little bit more of context!? What input file did you use? Can you send the output file for the decmop!?

On Wed, Aug 31, 2022, 2:43 AM lee yx <angu...@gmail.com> wrote:

I did the residue free energy decomposition after MMGBSA, why there are many residues with very high energy, even to -100kcalmol-1, while Gbind is only -50kcalmol-1

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lee yx

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Sep 1, 2022, 2:18:12 AM9/1/22

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Thank you so much!

This my input file:

&general
startframe=40000, endframe=50000, verbose=2, interval=100,
interaction_entropy=1, ie_segment=25,temperature=298
/
&gb
igb=5, saltcon=0.15,
/
&decomp
idecomp=2, dec_verbose=3,
print_res="within 4"，csv_format=0,
/
This is my output results:

Residue,Internal,,,van der Waals,,,Electrostatic,,,Polar Solvation,,,Non-Polar Solv.,,,TOTAL,,
,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean
R:A:ILE:211,25.030900990099006,3.9410073003133883,0.3921448830700889,-3.291336633663366,1.8658779499383842,0.18566179525814647,-7.996316831683169,1.6009577826358128,0.15930125336787537,-3.421712871287129,1.2567973278854714,0.1250560081802582,0.34204248712871294,0.08506719523953311,0.00846450229301896,10.663577140594057,4.81278306575913,0.4788898138843182
R:A:GLY:212,10.314128712871288,1.9042377109175272,0.1894787341363278,-2.7690297029702973,0.7172808537487898,0.0713721125305618,-3.822534653465347,1.128791890320691,0.11231899108765227,-2.865405940594059,0.9049278671044936,0.09004368822263738,0.1281096,0.03224554409864507,0.003208551559670809,0.9852680158415842,2.4969418163556156,0.24845499690643186
R:A:LYS:213,23.415198019801974,3.990901735311908,0.39710956491089305,-1.9808910891089109,1.134751746905545,0.11291201898267703,31.952485148514846,9.727500723397236,0.9679224987574823,-65.47201980198021,10.211621936493012,1.0160943599174694,1.2664858455445545,0.15746062955997814,0.01566791824060566,-10.818741877227719,14.701742921689291,1.462878096798731
R:A:GLY:214,10.163504950495051,1.9230436650152132,0.19134999650878573,-1.9512673267326737,0.6373098886162262,0.06341470408617308,-1.3585643564356433,1.8789969156125517,0.18696718113243496,-6.691693069306931,1.6414525025732842,0.16333062860236758,0.16482817425742574,0.05295593832902382,0.005269312807984533,0.3268083722772277,3.2143523282572897,0.31984001090540704
R:A:VAL:219,21.057851485148518,3.3052982466880145,0.32888946801904456,-6.630534653465345,1.3484596986438926,0.13417675496500275,-27.580277227722775,2.856348424256548,0.2842172910332965,-2.1323564356435645,0.6084112115445479,0.060539178242754225,-0.0028310257425742573,0.03622928893108408,0.0036049489861291768,-15.288147857425741,4.612325134125744,0.45894350417953916
R:A:ALA:230,14.27517821782178,2.3428693677258274,0.23312421526909613,-5.348990099009901,1.027247136736501,0.10221491045895445,-5.3395940594059415,1.1236385566190705,0.11180621521898478,-0.2091386138613861,0.3517650674528803,0.03500193243323413,-0.0008068277227722773,0.01249100380874584,0.0012429013332756734,3.376648617821782,2.8161555084793575,0.28021794643516834
R:A:VAL:231,21.08413861386138,3.3243660778009105,0.33078678812844203,-5.023475247524752,1.5559331035627701,0.15482113035238068,-22.119574257425747,2.457337440312025,0.24451421420058841,-1.0499306930693069,0.3003777842211415,0.029888706641290702,-2.6875247524752474e-05,0.0002687524752475247,2.6741870783227663e-05,-7.108868459405942,4.427309772653889,0.4405337876370751
R:A:LYS:232,24.15678217821782,3.9604692895453724,0.39408142337821794,-9.88560396039604,1.5314211729437137,0.15238210209539987,5.004455445544554,5.467516866514364,0.5440382620282177,-37.58530693069307,5.39742354604477,0.5370637159629624,0.028741972277227724,0.02622479632268112,0.002609464764674988,-18.28093129504951,8.778221754053154,0.8734657109193253
R:A:GLU:245,26.429237623762376,3.5057288613816886,0.34883305958673,-8.224811881188119,1.5085045139608728,0.15010180929907121,-88.58768316831684,9.672342108544298,0.962434011443568,14.259811881188119,4.47018163343487,0.4447996972261333,0.010112863366336633,0.010327626820463386,0.0010276372772971211,-56.113332681188126,11.31823984012789,1.1262069568643611
R:A:TYR:249,25.553059405940594,3.634321021824777,0.36162845778776226,-8.305465346534652,1.1845222497285353,0.11786436911110969,-28.30174257425743,3.4334864418200546,0.3416446701692721,-2.3630099009900993,0.861408869849155,0.08571338614766655,0.05129023366336634,0.02658237198922047,0.0026450448733270657,-13.36586818217822,5.2098889872526986,0.5184033299181892
R:A:LEU:260,23.078207920792078,3.295481785625922,0.32791269363574155,-6.911465346534655,1.398784826022513,0.139184292299381,-29.68445544554455,2.905678801505744,0.2891258470303004,-1.6378910891089111,0.5615672554327549,0.05587803039597437,0.004438906930693069,0.014616293754049556,0.0014543755868313285,-15.151165053465347,4.644926253972208,0.4621874368485116
R:A:LEU:278,24.14664356435643,3.83346325220796,0.38144385032502554,-6.671039603960397,1.595405400370151,0.1587487706830158,-31.501990099009898,3.2983816521415483,0.3282012411387108,0.03913861386138614,0.2805254400188944,0.027913324561882155,-0.0002805861386138613,0.007405080336682003,0.0007368330331491301,-13.98752811089109,5.3102570350648435,0.528390323946375
R:A:SER:280,18.819128712871283,3.0789110991573083,0.30636310490118374,-6.374435643564357,1.179223069542153,0.11733708097480226,-15.033663366336635,2.2128925949314135,0.22019104298970454,-1.1605544554455443,0.7044789971223633,0.07009828018585874,0.0002261940594059405,0.009384623923924428,0.0009338049820439206,-3.7492985584158416,4.032807083100987,0.4012793028627748
R:A:ASP:281,21.7789801980198,3.482104496329835,0.34648234740456085,-4.339564356435643,1.0616326375318517,0.10563639566849135,-59.822396039603966,7.949973828567878,0.7910519620621131,-10.176732673267328,7.5420266201768955,0.7504596976629759,0.4120376079207921,0.07561462464046324,0.007523936364102955,-52.147675263366345,11.547384230476785,1.149007675896876
R:A:TYR:282,24.03430693069307,3.5448591732784855,0.3527266711469129,-8.017762376237624,1.5054647242226689,0.14979933891507807,-22.586762376237623,4.022672197856873,0.4002708440891345,-6.913079207920792,2.1912376668665665,0.21803629711212005,0.33005427326732667,0.07901766162870065,0.007862551200398598,-13.153242756435644,5.985157350413623,0.5955454152920234
R:A:HIS:283,42.3539504950495,4.86859515797661,0.4844433246263004,-10.511445544554457,1.3461018350694776,0.1339421387704043,-15.698514851485148,2.4289496085272404,0.24168951936305985,-6.448782178217823,1.3725458397972974,0.13657341558663127,0.07057176237623762,0.04882165807987023,0.004857936547718689,9.765779683168315,5.770725327032805,0.5742086314884343
R:A:GLY:286,9.375297029702969,1.964279827833879,0.19545314806739844,-3.006237623762376,0.7753638358432355,0.07715158526078923,-13.895930693069307,1.8564885045939392,0.18472751052682979,0.18976237623762376,0.8663577140292423,0.08620581454844066,0.08138338217821782,0.03327326081428818,0.0033108131949773443,-7.255725528712871,2.942416810413042,0.2927814155460032
R:A:SER:287,17.324455445544558,2.5728818946845746,0.25601131712290925,-5.598346534653464,1.462366763143256,0.14551093150545422,-12.823326732673268,5.010708199498698,0.4985841007791338,-1.8041584158415838,2.4638105503064143,0.24515831271866217,0.009933861386138615,0.018530243734523753,0.001843828165950677,-2.891442376237624,6.319504747383242,0.6288142247354909
R:A:ASP:290,23.143059405940598,3.6679083431251795,0.36497052116910556,-4.175871287128714,1.5094081173165579,0.15019172119348176,-76.69981188118811,16.510766404506782,1.6428826611353915,1.2513465346534653,12.185285739677687,1.2124812484314735,0.31147841584158414,0.08507716224438851,0.008465494047069571,-56.1697988118812,20.900375556996725,2.079665096856756
R:A:LYS:335,23.433623762376236,3.9509117577438593,0.39313041341930594,-7.104247524752475,1.5952565613467788,0.1587339606466548,46.36074257425742,9.230461432636309,0.9184652408272104,-72.63682178217822,10.199273439046662,1.0148656384972363,0.25462379405940594,0.06858723307244338,0.006824684768068171,-9.692079176237623,14.400897484753102,1.4329428569730827
R:A:LYS:337,25.609643564356436,4.295307692051311,0.42739908969860896,-7.159158415841583,1.3820420202975205,0.13751832086289817,38.335089108910886,18.39878352145878,1.8307473858474193,-68.00530693069308,17.92635779339162,1.7837392689435339,0.4608268752475248,0.10312353174114951,0.010261174926824403,-10.758905798019802,26.081408734657295,2.5951971664051663
R:A:ASN:338,27.318534653465353,4.016633631760682,0.3996699843050093,-6.4653663366336644,1.5844901661292004,0.15766266428205586,-94.838099009901,10.49443352383433,1.0442351646401626,-0.9223861386138614,1.6861987911565217,0.16778305072878658,0.012826621782178218,0.013736889066100216,0.001366871549855868,-74.894490209901,11.472599743299158,1.1415663412976238
R:A:LEU:340,22.567544554455452,3.4586098571685597,0.3441445434309576,-7.0124950495049525,1.5934890031673803,0.15855808203421867,-33.78968316831683,3.643912051506431,0.36258280091032763,1.6048217821782182,0.3952320707707173,0.039327060918057016,-0.002469742574257426,0.025807720984610007,0.0025679642174249715,-16.632281623762378,5.28546675466423,0.5259235988509405
R:A:ALA:350,14.287099009900988,2.1846891066457936,0.2173846910159202,-4.699386138613861,0.9842963841375683,0.09794115084060981,-6.879059405940595,1.2891417403159517,0.12827439750664002,-0.5367227722772278,0.44941282324548837,0.044718247288652924,-0.00032414257425742566,0.0032414257425742573,0.00032253391631654164,2.1716065504950497,2.7578206402313863,0.2744134100958952
R:A:ASP:351,25.91521782178218,3.4857841765600344,0.34684848927227374,-4.944980198019802,1.3999515362653718,0.13930038430756533,-76.36596039603961,8.770688352207701,0.872716109418823,9.24691089108911,4.993753408999207,0.49689703606921254,0.08896198811881187,0.05370382276753001,0.005343730091013831,-46.0598498930693,10.769214781564669,1.0715769217015991
L:B:MOL:504,0.0,7.021207988200272,0.698636306845873,-33.64544554455446,3.989197383427487,0.39693997555987276,-7.471227722772279,3.982406205323313,0.3962642280819735,19.953316831683168,3.0516352068590367,0.3036490521778895,-4.883970368316832,0.15516651972109413,0.015439645779794038,-26.047326803960395,9.508268540922348,0.9461080812721406

marioe911116

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Sep 1, 2022, 7:16:55 AM9/1/22

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this file seems to be modified... could you please send the results file (decomposition file) as it is? wanna make sure we are talking about the same section of the results file... also, send the results file for the energy...

thanks in advance

lee yx

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Sep 1, 2022, 9:03:45 PM9/1/22

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I'm sorry I can't seem to upload the file here, I'll paste all the results here.

Calculations performed using 101 complex frames
|Interaction Entropy calculations performed using last 26 frames
|
|Generalized Born ESURF calculated using 'LCPO' surface areas
|
|Using temperature = 298.00 K)
|All units are reported in kcal/mol
|
|SD - Sample standard deviation, SEM - Sample standard error of the mean
|SD(Prop.), SEM(Prop.) - SD and SEM obtained with propagation of uncertainty formula
|https://en.wikipedia.org/wiki/Propagation_of_uncertainty#Example_formulae
|
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
ENTROPY RESULTS (INTERACTION ENTROPY):
Method σ(Int. Energy) Average SD SEM
-------------------------------------------------------------------------------
IE 7.34 12.20 0.17 0.03

-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
WARNING: THE INTERACTION ENERGY STANDARD DEVIATION [ σ(Int. Energy) ]
IS GREATER THAN 3.6 kcal/mol (~15 kJ/mol). THUS, THE INTERACTION ENTROPY VALUES ARE
NOT RELIABLE. CHECK THIS PAPER FOR MORE INFO (https://doi.org/10.1021/acs.jctc.1c00374)

GENERALIZED BORN:

Complex:
Energy Component Average SD(Prop.) SD SEM(Prop.) SEM
-------------------------------------------------------------------------------
BOND 957.01 26.33 26.33 2.62 2.62
ANGLE 2537.03 36.77 36.77 3.66 3.66
DIHED 3809.51 20.92 20.92 2.08 2.08
VDWAALS -2553.49 23.50 23.50 2.34 2.34
EEL -21244.16 109.11 109.11 10.86 10.86
1-4 VDW 1115.30 14.11 14.11 1.40 1.40
1-4 EEL 10887.21 47.89 47.89 4.77 4.77
EGB -3408.37 82.71 82.71 8.23 8.23
ESURF 99.91 2.08 2.08 0.21 0.21

GGAS -4491.60 132.03 105.52 13.14 10.50
GSOLV -3308.46 82.74 81.71 8.23 8.13

TOTAL -7800.06 155.81 49.15 15.50 4.89

-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Receptor:
Energy Component Average SD(Prop.) SD SEM(Prop.) SEM
-------------------------------------------------------------------------------
BOND 942.19 25.73 25.73 2.56 2.56
ANGLE 2468.01 36.39 36.39 3.62 3.62
DIHED 3769.04 20.53 20.53 2.04 2.04
VDWAALS -2482.78 22.87 22.87 2.28 2.28
EEL -21220.85 108.67 108.67 10.81 10.81
1-4 VDW 1088.80 14.15 14.15 1.41 1.41
1-4 EEL 11022.79 47.95 47.95 4.77 4.77
EGB -3410.12 82.66 82.66 8.23 8.23
ESURF 103.80 2.05 2.05 0.20 0.20

GGAS -4412.80 131.30 105.32 13.07 10.48
GSOLV -3306.33 82.69 81.65 8.23 8.12

TOTAL -7719.13 155.17 49.37 15.44 4.91

-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Ligand:
Energy Component Average SD(Prop.) SD SEM(Prop.) SEM
-------------------------------------------------------------------------------
BOND 14.82 3.18 3.18 0.32 0.32
ANGLE 69.02 3.97 3.97 0.39 0.39
DIHED 40.47 3.82 3.82 0.38 0.38
VDWAALS -3.42 2.12 2.12 0.21 0.21
EEL -8.37 2.32 2.32 0.23 0.23
1-4 VDW 26.50 1.53 1.53 0.15 0.15
1-4 EEL -135.59 2.95 2.95 0.29 0.29
EGB -36.25 0.79 0.79 0.08 0.08
ESURF 3.83 0.07 0.07 0.01 0.01

GGAS 3.44 7.84 4.93 0.78 0.49
GSOLV -32.42 0.79 0.80 0.08 0.08

TOTAL -28.98 7.88 4.78 0.78 0.48

-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Delta (Complex - Receptor - Ligand):
Energy Component Average SD(Prop.) SD SEM(Prop.) SEM
-------------------------------------------------------------------------------
ΔBOND -0.00 2.57 0.00 0.26 0.00
ΔANGLE -0.00 3.59 0.00 0.36 0.00
ΔDIHED -0.00 3.44 0.00 0.34 0.00
ΔVDWAALS -67.29 1.49 3.85 0.15 0.38
ΔEEL -14.94 1.89 6.32 0.19 0.63
Δ1-4 VDW 0.00 1.49 0.00 0.15 0.00
Δ1-4 EEL -0.00 2.89 0.00 0.29 0.00
ΔEGB 38.00 0.74 6.19 0.07 0.62
ΔESURF -7.72 0.03 0.32 0.00 0.03

ΔGGAS -82.23 2.41 7.34 0.24 0.73
ΔGSOLV 30.28 0.74 6.08 0.07 0.61

ΔTOTAL -51.95 2.52 3.37 0.25 0.34
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Using Interaction Entropy Approximation:
ΔG binding = -39.75 +/- 3.37
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------

| GB non-polar solvation energies calculated with gbsa=2
idecomp = 2: Per-residue decomp adding 1-4 interactions to EEL and VDW.
Energy Decomposition Analysis (All units kcal/mol): Generalized Born model

Complex:
Total Energy Decomposition:

Residue,Internal,,,van der Waals,,,Electrostatic,,,Polar Solvation,,,Non-Polar Solv.,,,TOTAL,,
,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean

R:A:ILE:211,25.298069306930685,2.8971792470014615,0.28828010974710266,-3.3150396039603955,1.8507613146962199,0.18415763383246722,-8.088742574257425,1.3072161384950416,0.13007286734452583,-3.455128712871287,1.2115600177053978,0.12055472757883437,0.3488787801980198,0.050625462101352214,0.00503742175624118,10.788037196039603,3.8727535010492473,0.38535337620599414
R:A:GLY:212,10.411831683168318,1.6344828598655285,0.1626371232326983,-2.7895544554455447,0.6872883505033203,0.0683877469148882,-3.8493465346534657,1.0964868600987334,0.10910452043748171,-2.9017821782178217,0.82859602840965,0.08244838639278945,0.1303162217821782,0.023512914435674014,0.0023396224313720964,1.0014647366336633,2.243503324210253,0.22323692439489404
R:A:LYS:213,23.641019801980192,3.2905545019496256,0.3274224105852786,-1.9780891089108912,1.1344057553636513,0.11287759153750879,32.10194059405941,9.61200173238653,0.956429919608744,-65.992,8.788588165376396,0.8744972073988893,1.2800186376237623,0.08049971251822827,0.008010020775684974,-10.947110075247522,13.481504544961377,1.3414598402221567
R:A:GLY:214,10.278336633663367,1.5425515847543874,0.15348961946479717,-1.9588514851485148,0.6327811219058045,0.06296407495590763,-1.3761683168316832,1.8707323343329878,0.18614482455896703,-6.757257425742575,1.504824851842262,0.14973566923352877,0.1674553900990099,0.04597939860938047,0.004575121159982302,0.353514796039604,2.9233762580971607,0.29088680977835907
R:A:VAL:219,21.260009900990102,2.6149940707391632,0.2602016352564079,-6.680881188118811,1.2509461234223955,0.12447379157542987,-27.835970297029707,1.2731189070911566,0.12668006601151968,-2.1563663366336634,0.5590319022897252,0.05562575332921134,0.0007859405940594059,0.0020776978649113234,0.00020673866456066568,-15.41242198019802,3.215029226913119,0.31990736483906235
R:A:ALA:230,14.417534653465347,1.8607797820575087,0.18515450859380594,-5.398198019801981,0.9017176570664377,0.08972426038501227,-5.385396039603961,1.0260513958447737,0.1020959297932421,-0.2196237623762376,0.33577496741460666,0.03341085801190809,0.00043078811881188116,0.0016899346188821809,0.00016815477948111141,3.41474761980198,2.3326219757851208,0.23210456166072999
R:A:VAL:231,21.322475247524753,2.317536348071987,0.2306034855995069,-5.042287128712871,1.544519062808512,0.15368539084827476,-22.346336633663366,0.9467786266418857,0.09420799444046143,-1.058851485148515,0.2868253129023949,0.028540185343149997,0.0,0.0,0.0,-7.125000000000001,2.9555325049813232,0.2940864759330907
R:A:LYS:232,24.386811881188116,3.223965038360638,0.3207965113105609,-9.972554455445543,1.260639500414334,0.12543831863600033,4.969544554455446,5.456359927090174,0.5429281050626188,-37.889732673267325,4.456980778644854,0.44348616308027056,0.03061960396039604,0.018308191292488743,0.0018217331221504988,-18.475311089108914,7.849843248346439,0.7810885969423496
R:A:GLU:245,26.676990099009902,2.480323759188913,0.24680143841544136,-8.29850495049505,1.316251884045269,0.1309719576309009,-89.42021782178219,4.92369850241185,0.48992631232810185,14.324000000000002,4.423857183074248,0.44019024213364777,0.010638677227722767,0.008888861235286243,0.0008844747507725717,-56.70709399603961,7.190126793276605,0.7154443561635513
R:A:TYR:249,25.783356435643565,2.8115150898895074,0.27975620752766406,-8.362356435643564,1.0389578230622005,0.1033801673006499,-28.598534653465343,1.7263473920697616,0.17177798583314383,-2.375693069306931,0.8520205192361803,0.08477921034620249,0.05241521584158416,0.024084518065398807,0.0023964991183356155,-13.500812506930695,3.562421199983875,0.35447415811764527
R:A:LEU:260,23.285633663366333,2.560792129623958,0.25480834053728774,-6.966207920792081,1.2872156174774507,0.1280827411209179,-29.960455445544554,0.9084983750782668,0.09039896704482195,-1.653584158415842,0.5391943433930515,0.0536518424426942,0.005800990099009903,0.005301790958107112,0.0005275479178035627,-15.288812871287131,3.0546208150073455,0.3039461312921856
R:A:LEU:278,24.40004950495049,2.87645327325038,0.28621779827853844,-6.729267326732674,1.4853523560440884,0.14779808348298973,-31.81720792079208,0.97113027255559,0.09663107377315752,0.034722772277227726,0.2770280794579424,0.027565324179310062,0.0004430495049504951,0.0015717379963067664,0.0001563937759591363,-14.111259920792083,3.391179158971246,0.3374349381841423
R:A:SER:280,19.032415841584154,2.220484998610883,0.22094651539212048,-6.438594059405942,0.9894123586302396,0.09845020932904718,-15.186762376237624,1.5977994096368722,0.15898698350842527,-1.1722970297029702,0.694623532834452,0.06911762483653293,0.0010243247524752473,0.004936588485134803,0.0004912089135471521,-3.7642132990099006,2.990815878681844,0.2975973028359002
R:A:ASP:281,21.973188118811876,2.8902214575222787,0.2875877838177588,-4.372663366336633,1.0087167151535914,0.10037106459642796,-60.322138613861384,6.182865017317648,0.6152180634279388,-10.365603960396042,7.3017072818137025,0.7265470297431724,0.4170128792079208,0.056940662285096484,0.005665807660885831,-52.67020494257426,10.045739433990688,0.9995884339979781
R:A:TYR:282,24.25978217821782,2.735346017187184,0.272177101519402,-8.095603960396039,1.2886011071893668,0.12822060249991887,-22.7899900990099,3.4715617351690704,0.34543330346031464,-6.9855841584158425,2.0678069852057943,0.2057544852455762,0.33360850693069305,0.07057289250050036,0.00702226526586895,-13.277787532673269,5.0472921244468605,0.5022243373678611
R:A:HIS:283,42.76091089108911,2.672366445269468,0.2659103998912388,-10.59431683168317,1.060766292517092,0.10555019111756747,-15.870821782178215,1.7119662275518206,0.17034700647975584,-6.495485148514852,1.2906453187798514,0.12842400915563792,0.07205517623762375,0.04651346718158629,0.004628262969129017,9.872342304950495,3.5868544368204076,0.35690535605060114
R:A:GLY:286,9.47459405940594,1.694817167499739,0.16864061122685928,-3.024435643564356,0.7537057021558279,0.0749965204118382,-14.021663366336632,1.3658986254457568,0.13591199303752322,0.1745049504950495,0.8528169701811508,0.08485846017724484,0.08326001584158414,0.027476071308825605,0.002733971279314313,-7.313739984158415,2.456462556366813,0.2444271599943281
R:A:SER:287,17.484366336633663,2.0155822818988067,0.2005579330417627,-5.6370099009900985,1.410330089127368,0.14033308891538998,-12.955554455445544,4.8330921358452565,0.48091064188774596,-1.819356435643564,2.4591186321954983,0.24469144941728405,0.010570526732673268,0.01740217390193098,0.0017315810222923006,-2.916983928712871,5.954657821557781,0.5925105987424789
R:A:ASP:290,23.362148514851487,2.941691324600606,0.2927092270095688,-4.227000000000001,1.4201754598054648,0.14131273991300092,-77.69171287128714,13.199191257355512,1.3133686181763282,1.479059405940594,11.970625438238788,1.1911217501121343,0.3138558415841584,0.08168787069946509,0.008128246933503265,-56.763649108910904,18.116060342274842,1.8026153780651775
R:A:LYS:335,23.662554455445544,3.220058616634075,0.3204078078207035,-7.163277227722773,1.4820232498998793,0.14746682504062525,46.55972277227722,9.013440316493273,0.8968708326648902,-73.13783168316832,8.88392292826946,0.8839833708587342,0.25702838019801977,0.06423398703748881,0.006391520597776773,-9.821803302970295,13.142887405258865,1.3077661754975036
R:A:LYS:337,25.869049504950492,3.423525079190495,0.3406534775411141,-7.221079207920793,1.2355653348554265,0.1229433459115408,38.542524752475245,18.281473694628865,1.8190746218001335,-68.5120891089109,17.195100642938165,1.710976462912717,0.4680630178217823,0.07347303493983205,0.007310840224273084,-10.853531041584159,25.36013230485176,2.523427479197327
R:A:ASN:338,27.601554455445548,2.850144715711809,0.28359999896137267,-6.512782178217822,1.5118805783681264,0.15043774026324738,-95.84859405940597,2.8325095725833993,0.2818452366346283,-0.8993762376237624,1.6704253377329679,0.16621353345133846,0.012864831683168316,0.013731573892346659,0.0013663426703001463,-75.64633318811882,4.606813174808062,0.4583950437283374
R:A:LEU:340,22.801841584158424,2.544105408850047,0.25314794976201865,-7.041801980198021,1.5663069892427008,0.15585337055823248,-34.137742574257416,1.0786843990444506,0.10733310935485409,1.6102178217821783,0.3915311806548214,0.03895880858783732,0.0001105663366336634,0.0004889323645296959,4.865058862043548e-05,-16.767374582178217,3.2004135440771253,0.3184530500408496
R:A:ALA:350,14.40158415841584,1.8606938409233356,0.18514595713133883,-4.732871287128713,0.9255883829868032,0.0920994863898196,-6.965821782178219,0.953475449912027,0.09487435326146687,-0.5402178217821783,0.448051725354646,0.04458281298656247,0.0,0.0,0.0,2.1626732673267326,2.329970215807142,0.23184070168097004
R:A:ASP:351,26.165940594059403,2.421673072840027,0.2409654770005931,-4.996396039603961,1.3021157503505776,0.12956535975570105,-77.07360396039604,5.181605229467382,0.515588990830661,9.252455445544555,4.993445594124387,0.496866407344398,0.09168501386138614,0.04628837500252159,0.004605865460189538,-46.559918946534644,7.7036147468713585,0.7665383172187114
L:B:MOL:504,124.31030693069309,4.964743780577569,0.49401047015384236,-10.559762376237625,3.0954190686984013,0.3080057092640079,-151.42793069306933,3.4753990532534487,0.3458151308807768,-16.297039603960396,2.94753936955305,0.293291129231339,0.2648132198019802,0.12957340485921448,0.012893035669705413,-53.70961252277229,7.417106996620198,0.7380297305403813

Sidechain Energy Decomposition:

Residue,Internal,,,van der Waals,,,Electrostatic,,,Polar Solvation,,,Non-Polar Solv.,,,TOTAL,,
,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean

R:A:ILE:211,16.740277227722775,2.4164608402479275,0.24044684047327672,-3.859217821782179,1.2226448980031273,0.12165771439336105,-1.1353663366336635,0.25573724614298476,0.025446807083415596,-0.7067623762376238,0.18376589436287452,0.018285389918326036,0.15534292277227726,0.03971107268181723,0.0039513994181540075,11.194273615841583,2.7266998278787717,0.27131677352785544
R:A:GLY:212,2.9835346534653464,0.7074109756026533,0.07039002294873714,-0.6498811881188118,0.2677815826055758,0.026645263354583622,0.6126633663366337,0.3049307428989498,0.030341742962281558,-1.680485148514851,0.29079377926059746,0.028935062504600872,0.04259626930693069,0.02344417462511782,0.002332782564576956,1.3084279524752473,0.8661585730865128,0.08618599928402972
R:A:LYS:213,16.617168316831687,2.888180931050083,0.2873847438450145,-1.2565049504950494,0.8760395762089765,0.08716919584237297,30.689693069306927,9.613631989758419,0.9565921362802084,-54.99323762376237,8.73157962090527,0.8688246452080383,1.0977847841584156,0.08056390130567316,0.00801640779875519,-7.845096403960395,13.333338954758254,1.3267168129660047
R:A:GLY:214,2.8015148514851487,0.6709285661443716,0.06675988752879124,-0.8488118811881189,0.23096447426755667,0.022981824151351693,1.6822574257425738,0.2679504037699923,0.02666206168829252,-2.332980198019802,0.24010669988705824,0.023891509600621155,0.006905156435643564,0.010577511434052344,0.0010525017256753477,1.308885354455446,0.7956445558171843,0.0791695923226206
R:A:VAL:219,12.627663366336634,2.0900541102343455,0.2079681569234422,-5.268970297029703,0.8852222795808115,0.08808290897853721,-15.894762376237622,0.281568384972702,0.02801710146352019,-0.6456831683168317,0.11486832157236762,0.011429825194150617,0.000785940594059406,0.0020776978649113234,0.00020673866456066568,-9.180966534653464,2.290070844214025,0.22787056582085413
R:A:ALA:230,6.5248217821782175,1.2492516603201558,0.12430518619501316,-3.4381980198019804,0.434107187105983,0.04319527957078994,2.6529108910891086,0.18104810908202346,0.018014960175380824,-0.781,0.11978561708070773,0.01191911438475571,0.00035515247524752473,0.0015899403994430116,0.0001582049827663122,4.9588898059405935,1.3402269585714917,0.13335756671006566
R:A:VAL:231,12.599485148514852,2.0259537131433274,0.20158992902216308,-4.607841584158415,0.9852794018231054,0.09803896475618416,-15.573772277227723,0.33842696335912364,0.03367474147121614,-0.6959603960396038,0.10665340560233331,0.010612410503687206,0.0,0.0,0.0,-8.27808910891089,2.2806077492438686,0.22692895267787466
R:A:LYS:232,15.626504950495052,2.5786705824412257,0.25658731308294735,-7.837009900990098,0.8797204719755368,0.08753545866047437,9.085980198019803,4.757194262076401,0.4733585211819585,-31.98357425742574,3.9710414259816114,0.39513339027162114,0.03061960396039604,0.018308191292488743,0.0018217331221504988,-15.077479405940595,6.769331763580784,0.6735736857632654
R:A:GLU:245,17.75151485148515,2.0617202113714295,0.20514882861221723,-5.951821782178218,1.0827100980212663,0.10773368137470628,-69.8349405940594,4.434799192484262,0.4412790127635069,12.475653465346534,4.082194443430291,0.40619352888817073,0.010558906930693066,0.008812574115559494,0.00087688389864636,-45.54903515247525,6.461794208997174,0.6429725553435727
R:A:TYR:249,16.80452475247525,2.434138974343293,0.24220588056111753,-6.462178217821782,0.7780476505049223,0.07741863480079016,-17.675811881188118,1.4094892109904358,0.1402494184135218,-2.0213960396039607,0.453903380463504,0.04516507443232207,0.005357013861386139,0.008000572108565881,0.0007960866790979803,-9.349504372277229,2.9534967101254663,0.2938839067737691
R:A:LEU:260,15.612009900990097,2.142180523658446,0.21315492891836635,-5.82248514851485,0.9292063217570652,0.09245948475265092,-22.163772277227725,0.40261427579388215,0.04006161777243741,-0.7907425742574257,0.09833853967520774,0.009785050420777226,7.570693069306932e-05,0.0003726309347280791,3.707816382771497e-05,-13.164914392079211,2.371524962265244,0.23597555349652588
R:A:LEU:278,15.828188118811878,2.290460357172686,0.22790932380884776,-5.437732673267326,0.9145781247975485,0.09100392475260735,-21.848722772277227,0.3878108173781164,0.03858861860569602,-0.6161485148514853,0.10473515737737563,0.010421537671298485,0.0004430495049504951,0.0015717379963067664,0.0001563937759591363,-12.073972792079209,2.4988059043800313,0.2486404805974437
R:A:SER:280,10.397019801980198,1.470509401737364,0.14632115432821188,-4.47509900990099,0.48696407464926994,0.048454736457221696,-0.13781188118811882,0.6404851303778059,0.06373065245024105,-1.6711584158415842,0.38987867451941405,0.03879437808165927,0.000989037623762376,0.004931043329980869,0.0004906571499867872,4.1139395326732675,1.720983093718649,0.1712442181972699
R:A:ASP:281,13.32728712871287,2.318493716958686,0.23069874736420848,-2.9445742574257423,0.6196775326618149,0.06166021909360711,-48.16011881188119,6.264443716324112,0.6233354473719767,-14.312940594059407,7.053381006314157,0.7018376418003345,0.40864676435643565,0.060092563627384084,0.005979433566430725,-51.681699770297044,9.734293152124197,0.9685983706769999
R:A:TYR:282,16.06636633663366,2.4812012011223388,0.24688874715104223,-6.16580198019802,1.1157924504455685,0.11102549847488771,-18.02115841584158,2.916684961222798,0.2902210008542864,-3.155772277227723,1.4108880419630114,0.14038860729757482,0.20259017821782177,0.0697895808937088,0.006944322847840876,-11.073776158415846,4.231297556128739,0.42102984311927344
R:A:HIS:283,33.91575247524752,2.3542037455082685,0.23425202801123798,-8.881792079207921,0.7082017013805115,0.0704687031043598,-7.959742574257427,1.1876621903076827,0.1181768048762398,-2.198396039603961,0.9773822592908029,0.09725316970458116,0.05743397227722771,0.042872597300059774,0.004265982875445585,14.933255754455447,2.900255254950071,0.28858618397772745
R:A:GLY:286,2.617722772277228,0.7488010234032404,0.07450848663535246,-0.774158415841584,0.29458417522086916,0.029312220999210076,-0.709069306930693,0.4210149983788175,0.04189255810231217,-0.34324752475247533,0.3852201994935281,0.03833084249161717,0.06853936633663368,0.022932839518356823,0.0022819028197882374,0.8597868910891089,0.986740571288332,0.09818435655209415
R:A:SER:287,9.482594059405942,1.4589213306664688,0.14516809816037815,-3.742514851485149,0.9573914292437208,0.09526400776857975,-5.729168316831685,3.610328733748334,0.35924113589633305,-0.3094059405940594,1.7081068391134366,0.16996298297699,0.007024348514851486,0.01235317463476305,0.0012291868178747934,-0.291470700990099,4.358589787803098,0.43369589357335475
R:A:ASP:290,13.78289108910891,2.2123976237476297,0.22014179151610982,-2.259376237623762,1.0706124078078776,0.10652991620691016,-63.5461485148515,12.63131533988314,1.2568628524453653,-1.81809900990099,11.116748614256476,1.1061578305400555,0.2939398574257426,0.0782288914382031,0.007784065632991189,-53.54679281584159,17.005271562104276,1.6920877633914073
R:A:LYS:335,15.628712871287128,2.7991984225213855,0.27853065331859134,-5.831960396039602,0.9959518947466027,0.09910091749329744,44.372029702970295,8.284155063609662,0.8243042377758012,-63.10890099009901,8.2853344794125,0.8244215940344557,0.25535234851485145,0.06446602749748012,0.006414609486509252,-8.684766463366335,12.087414132380344,1.202742659518825
R:A:LYS:337,17.314732673267322,2.7710670636256127,0.27573147848734747,-5.015920792079208,0.8848038400178109,0.08804127268583313,33.13699009900991,17.597403525562687,1.7510070959067252,-56.13466336633664,16.509002671076423,1.642707163099709,0.4618491326732675,0.07285583367459342,0.007249426402997375,-10.237012253465348,24.303966312394692,2.4183350350443447
R:A:ASN:338,19.475564356435644,2.4116445045145607,0.239967597155753,-5.185722772277227,0.9779916086097704,0.09731380222800134,-84.83199009900993,2.8264192947269766,0.281239231338043,-0.5633762376237623,1.6191334062263436,0.161109795510659,0.012758756435643564,0.013710669264296831,0.0013642625820644379,-71.0927659960396,4.169283367904026,0.4148592007588463
R:A:LEU:340,14.618811881188119,2.011243975987982,0.20012625546938484,-6.826237623762376,1.0620703035456558,0.10567994506455396,-21.850900990099017,0.38211929879799494,0.03802229134009682,-0.6383069306930692,0.12041658240583863,0.011981897781179529,0.00011056633663366337,0.0004889323645296959,4.865058862043548e-05,-14.696523097029706,2.309461238364597,0.22979998215211908
R:A:ALA:350,6.45569306930693,1.1503061817334304,0.11445974309532136,-3.1280297029702973,0.48397687235974385,0.04815749871994581,2.9401881188118817,0.1505485489847432,0.014980140517196979,-1.0755148514851485,0.10760264396079765,0.010706863250591794,0.0,0.0,0.0,5.192336633663367,1.2616184523468377,0.12553572799402724
R:A:ASP:351,15.449267326732675,1.9984149307556502,0.19884971775727922,-3.477940594059406,0.7725365295830618,0.0768702577730906,-67.36969306930692,4.810991101742039,0.47871150680026586,7.2295742574257424,4.506538814441743,0.4484173719494368,0.08760147326732674,0.045326851838929816,0.00451019032948732,-48.081190605940606,6.9315984387164296,0.6897198234124344
L:B:MOL:504,124.31030693069307,4.964743780577569,0.49401047015384236,-10.559762376237625,3.0954190686984018,0.3080057092640079,-151.42793069306933,3.4753990532534487,0.3458151308807768,-16.297039603960396,2.9475393695530503,0.293291129231339,0.26481321980198025,0.12957340485921445,0.01289303566970541,-53.70961252277229,7.417106996620198,0.7380297305403813

Backbone Energy Decomposition:

Residue,Internal,,,van der Waals,,,Electrostatic,,,Polar Solvation,,,Non-Polar Solv.,,,TOTAL,,
,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean

R:A:ILE:211,8.557881188118811,1.1838537614325488,0.11779785203953702,0.5441980198019801,0.9229718146775383,0.09183912811197525,-6.953396039603959,1.2837733450919104,0.12774022221667333,-2.7483366336633672,1.1831461940017163,0.11772744644871105,0.19353557227722767,0.029393069632749604,0.0029247197419017723,-0.40611789306930696,2.3026418674294096,0.2291214293826842
R:A:GLY:212,7.428346534653466,1.0664852093188693,0.10611924460811598,-2.1397425742574256,0.6295977759447385,0.0626473201938511,-4.462049504950495,1.0593225686635555,0.10540653522490126,-1.2213069306930693,0.7688088091336301,0.07649933572490152,0.08771980990099008,0.02081716991321216,0.002071385825856655,-0.3070326653465346,1.80206789694925,0.1793124576748006
R:A:LYS:213,7.023851485148515,1.1720345041565279,0.11662179198450694,-0.7216435643564356,0.5096686087796797,0.05071392204183667,1.4123168316831685,1.5583493992403419,0.15506156075855343,-10.998732673267325,1.2723276625978333,0.1266013342417791,0.18223356831683168,0.0371085997565426,0.0036924436834377236,-3.101974352475248,2.3837102485430446,0.2371880347985026
R:A:GLY:214,7.476801980198021,1.0504318585710495,0.10452187650595939,-1.1100198019801981,0.6042337587816871,0.060123506156815026,-3.0583861386138613,1.8429241453061536,0.1833778063315581,-4.424188118811881,1.471672717819315,0.14643690860476294,0.1605500910891089,0.042848345602162934,0.0042635697413122755,-0.9552419881188117,2.6518920602466878,0.26387312243680433
R:A:VAL:219,8.632445544554455,1.0907339383471697,0.10853208332796432,-1.41190099009901,0.7992982752210197,0.0795331509915614,-11.941267326732678,1.1998077642317022,0.11938533465132421,-1.5106435643564355,0.5573523617352399,0.055458632797793464,0.0,0.0,0.0,-6.231366336633663,1.891760709835192,0.18823722612640642
R:A:ALA:230,7.892762376237624,0.9148060893756174,0.09102660807593026,-1.960039603960396,0.8409382186227696,0.08367648021985943,-8.038287128712872,0.9936151548627586,0.09886840318447027,0.5613762376237623,0.3449434119607902,0.03432315234189114,7.570693069306931e-05,0.0004789286092146122,4.765517776240856e-05,-1.544112411881188,1.6279755930295317,0.1619896259818546
R:A:VAL:231,8.723049504950493,0.9704807666004203,0.09656644551509184,-0.43450495049504956,1.0033183914042183,0.09983391130688596,-6.772524752475248,0.7946867941978546,0.07907429147956171,-0.362970297029703,0.2719769011539361,0.027062713152623253,0.0,0.0,0.0,1.1530495049504952,1.6291038175957506,0.16210188852208424
R:A:LYS:232,8.760366336633664,1.277862740136496,0.12715209504194563,-2.1355049504950494,0.8601900736737083,0.08559211139548102,-4.116435643564357,1.5460424623415747,0.15383697476736935,-5.90618811881188,0.8093915660454895,0.08053747096575667,0.0,0.0,0.0,-3.3977623762376234,2.3277074876420154,0.2316155518134064
R:A:GLU:245,8.925465346534653,1.1018069817516865,0.10963389232759468,-2.346732673267327,0.6161913501677595,0.061313330970262696,-19.585297029702968,1.1091931734065854,0.110368845866659,1.8483465346534653,0.6236347375301732,0.06205397569493676,7.991287128712873e-05,0.0002946430959529611,2.9318083831180665e-05,-11.15813790891089,1.7924564914270529,0.17835608708032302
R:A:TYR:249,8.978712871287128,1.1305456435768384,0.11249349605888412,-1.9001089108910891,0.6164816475790533,0.0613422166423086,-10.922732673267326,0.9721045953898184,0.09672802251869034,-0.35434653465346544,0.7160778960288193,0.07125241376359971,0.04705770297029703,0.01965451211385705,0.0019556970508720515,-4.151417544554455,1.7653113808668004,0.1756550476263417
R:A:LEU:260,7.673623762376237,0.9451669856287185,0.09404763016592453,-1.1437425742574256,0.6541564238019023,0.06509099698976598,-7.796643564356435,0.8447689658284679,0.08405765381345572,-0.8627821782178217,0.5452366659172895,0.05425307600538023,0.005725211881188121,0.005206176730154424,0.0005180339465309487,-2.1238193425742575,1.5271561771107167,0.1519577191484076
R:A:LEU:278,8.571881188118812,1.0160314399042167,0.10109890691273013,-1.2915643564356436,0.942228750429256,0.0937552648362196,-9.968405940594058,0.8428762658710172,0.08386932312869846,0.65090099009901,0.2677004571372544,0.026637191068778324,0.0,0.0,0.0,-2.037188118811881,1.64384270516661,0.16356846264961714
R:A:SER:280,8.635455445544554,1.1478824026838021,0.11421856806579818,-1.9634752475247523,0.7804097881921567,0.07765367628550963,-15.0490099009901,1.2860499543371111,0.12796675330332838,0.49884158415841584,0.4998931516066538,0.049741227697990095,3.528712871287128e-05,0.0003528712871287128,3.5112005405033665e-05,-7.878152831683169,1.957164076026619,0.19474510429894565
R:A:ASP:281,8.645861386138614,1.141976946843863,0.11363095324720995,-1.4280594059405938,0.6805929683372742,0.06772153148909975,-12.161970297029702,2.026485869508039,0.2016428805595526,3.9474356435643574,0.9348163097566079,0.0930176994222686,0.0083664,0.008800756010009752,0.0008757079531923779,-0.9883662732673266,2.597676288778499,0.25847845154612703
R:A:TYR:282,8.193415841584159,1.1671493517343847,0.11613570115051926,-1.9299108910891092,0.5022191170839203,0.049972669913292564,-4.768772277227724,1.4229574409782635,0.14158955738594078,-3.8297722772277227,1.1668932000065588,0.11611021310096692,0.13101804356435642,0.033921446504833495,0.003375310081802798,-2.2040215603960394,2.236528545404347,0.22254290796435755
R:A:HIS:283,8.845178217821784,0.9760523074365787,0.09712083454896697,-1.7125742574257428,0.7238861617539764,0.07202936524235704,-7.910990099009901,1.4594266912828147,0.14521838342115131,-4.297009900990099,1.0070013469570223,0.10020037908137898,0.014621346534653464,0.008901200524165202,0.0008857025559061025,-5.060774693069307,2.1495921690878728,0.21389241520265928
R:A:GLY:286,6.856861386138614,1.0997801583170073,0.10943221585804519,-2.2502871287128716,0.6810512307772748,0.06776713030616745,-13.312683168316832,1.276872067145064,0.1270535193949645,0.5177524752475248,0.7800954169353747,0.07762239517630652,0.014721148514851484,0.017174589681931147,0.001708935546011824,-8.173635287128711,1.9780276230327651,0.19682110481802662
R:A:SER:287,8.001782178217821,0.9946434218915275,0.09897071957797944,-1.8945148514851486,0.8825473214122337,0.08781674069253813,-7.226396039603961,1.7978634904467428,0.17889410359152505,-1.5099504950495048,1.091354198987785,0.1085938015684679,0.003546320792079208,0.0061388411639092194,0.0006108375262881649,-2.625532887128713,2.4882946197234057,0.2475945686824211
R:A:ASP:290,9.579346534653466,1.3195627496298779,0.1313014010697481,-1.9676237623762376,0.7455306018180814,0.07418306752486259,-14.14559405940594,1.380257811892924,0.1373407854911323,3.297217821782178,1.3425525607201552,0.13358897277282092,0.01991591287128713,0.015535018369086473,0.0015457921027836371,-3.216737552475247,2.45048200785915,0.2438320731760301
R:A:LYS:335,8.033900990099008,1.1812296035638683,0.1175367385723051,-1.3312772277227722,0.910411952439548,0.09058937510890382,2.1877524752475246,1.7866200369841594,0.1777753381573585,-10.028900990099011,1.197827195465623,0.1191882606933225,0.0016763881188118811,0.002363761981253031,0.0002352031080151213,-1.1368483643564355,2.6174338642268435,0.2604444037820753
R:A:LYS:337,8.554257425742575,1.2782523082063875,0.12719085851371167,-2.205207920792079,0.585009237751074,0.05821059481787162,5.405564356435642,1.5841347353428101,0.15762729759695546,-12.377405940594059,1.3810468419886015,0.13741929692007168,0.006213457425742574,0.0052891546827530415,0.0005262905614112593,-0.6165786217821783,2.528431526921904,0.25158834021867243
R:A:ASN:338,8.125940594059404,1.1713230297553663,0.11655099763560312,-1.3270693069306934,0.8318625916785616,0.08277342158646354,-11.016673267326732,0.9144535359893274,0.09099152770284095,-0.335980198019802,0.5370146849808759,0.053434958324487324,0.00010607524752475247,0.0005097122425245387,5.0718263761724956e-05,-4.553676102970297,1.7856660697466722,0.17768041486940434
R:A:LEU:340,8.182980198019804,1.1663746318340857,0.11605861363923993,-0.21537623762376232,1.0676378836124438,0.10623393998714656,-12.286831683168318,0.9600131194370347,0.09552487569293537,2.2485049504950494,0.34675438917357077,0.03450335130962509,0.0,0.0,0.0,-2.0707227722772283,1.8820585081800512,0.1872718209790282
R:A:ALA:350,7.945861386138614,1.0819240473122567,0.10765546640582073,-1.6048019801980202,0.7816550101211941,0.07777758049845536,-9.9060099009901,0.9203583513781332,0.09157907879415955,0.5352475247524753,0.4136105789371503,0.041155790830674895,0.0,0.0,0.0,-3.0297029702970297,1.6732236565863805,0.1664919765842596
R:A:ASP:351,10.716732673267328,1.09927129680619,0.10938158224525223,-1.5184752475247527,0.7405095461917938,0.07368345381663567,-9.70390099009901,1.770762008065155,0.176197405303575,2.02290099009901,0.9308835630833868,0.09262637650231564,0.004083469306930693,0.00478177155194584,0.00047580405292742484,1.5213408950495055,2.3997743507563527,0.23878647271146022
L:B:MOL:504,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0

Receptor:
Total Energy Decomposition:

Residue,Internal,,,van der Waals,,,Electrostatic,,,Polar Solvation,,,Non-Polar Solv.,,,TOTAL,,
,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean

R:A:ILE:211,0.2671683168316832,2.671683168316832,0.2658424112933302,-0.023702970297029703,0.23702970297029716,0.02358533696398728,-0.09242574257425744,0.9242574257425745,0.0919670511941609,-0.03341584158415842,0.3341584158415843,0.03325000511840312,0.006836293069306929,0.0683629306930693,0.0068023658471351904,0.12446005544554457,2.8573871208096127,0.2843206452032608
R:A:GLY:212,0.0977029702970297,0.9770297029702971,0.09721808903952647,-0.020524752475247526,0.2052475247524752,0.020422892032725813,-0.026811881188118815,0.268118811881188,0.0266788189216698,-0.036376237623762374,0.36376237623762364,0.036195709275559394,0.002206621782178218,0.022066217821782166,0.0021956707379947715,0.016196720792079206,1.0960890787353124,0.10906493971246407
R:A:LYS:213,0.22582178217821783,2.258217821782179,0.22470107162682615,0.002801980198019802,0.02801980198019803,0.002788074503261654,0.14945544554455445,1.4945544554455448,0.14871372659623552,-0.519980198019802,5.19980198019802,0.5173996352024576,0.01353279207920792,0.1353279207920792,0.013465631406191047,-0.12836819801980198,5.864322649686572,0.5835219131828925
R:A:GLY:214,0.11483168316831684,1.1483168316831691,0.11426179536688577,-0.007584158415841584,0.07584158415841581,0.007546519680206449,-0.017603960396039606,0.17603960396039603,0.017516595289043174,-0.06556435643564357,0.6556435643564359,0.06523897300564901,0.0026272158415841583,0.026272158415841584,0.002614177469085073,0.026706423762376242,1.336387722095239,0.13297554840247744
R:A:VAL:219,0.20215841584158414,2.0215841584158407,0.20115514207631238,-0.05034653465346535,0.5034653465346535,0.05009667437839401,-0.2556930693069307,2.5569306930693063,0.2544241132393363,-0.024009900990099007,0.24009900990099017,0.023890744418408164,0.003616966336633663,0.03616966336633664,0.003599016020688079,-0.12427412277227724,3.3071332318161133,0.32907205586363864
R:A:ALA:230,0.14235643564356434,1.4235643564356442,0.1416499477310815,-0.0492079207920792,0.49207920792079196,0.048963711241026185,-0.04580198019801981,0.4580198019801979,0.04557467368229118,-0.010485148514851484,0.1048514851485149,0.010433112717152268,0.0012376158415841586,0.012376158415841589,0.0012314737895692724,0.03809900198019803,1.5778487145550255,0.15700181515072759
R:A:VAL:231,0.23833663366336633,2.3833663366336633,0.23715381428450355,-0.01881188118811881,0.18811881188118806,0.01871852139998989,-0.22676237623762374,2.2676237623762368,0.22563699769682546,-0.008920792079207922,0.08920792079207926,0.008876519884942582,2.6875247524752474e-05,0.0002687524752475247,2.6741870783227663e-05,-0.016131540594059388,3.2963463766775867,0.32799872366081445
R:A:LYS:232,0.23002970297029704,2.300297029702972,0.22888810930840295,-0.08695049504950494,0.8695049504950495,0.08651897628142698,-0.03491089108910891,0.349108910891089,0.03473763497703387,-0.3044257425742574,3.044257425742575,0.30291493551867865,0.0018776316831683169,0.018776316831683165,0.0018683133542690541,-0.19437979405940595,3.92901236186931,0.3909513420854751
R:A:GLU:245,0.24775247524752475,2.4775247524752464,0.2465229268378668,-0.07369306930693069,0.7369306930693066,0.07332734462111827,-0.8325346534653465,8.325346534653466,0.8284029423366055,0.06418811881188119,0.641881188118812,0.06386956538743922,0.0005258138613861386,0.005258138613861389,0.0005232043472071284,-0.5937613148514852,8.740974189142998,0.8697594396862887
R:A:TYR:249,0.2302970297029703,2.3029702970297046,0.22915410934935013,-0.05689108910891089,0.5689108910891086,0.056608749454916785,-0.2967920792079208,2.967920792079208,0.29531915657163005,-0.012683168316831682,0.12683168316831678,0.01262022416494055,0.0011249821782178219,0.011249821782178222,0.0011193991056501751,-0.13494432475247523,3.8015915684621358,0.37827249926085493
R:A:LEU:260,0.20742574257425742,2.0742574257425743,0.20639632806830965,-0.05474257425742574,0.5474257425742576,0.05447089727397061,-0.276,2.760000000000001,0.27463026449795713,-0.015693069306930693,0.156930693069307,0.015615187588938945,0.0013620831683168314,0.013620831683168313,0.0013553234086342996,-0.1376478178217822,3.4992329990105184,0.34818669712255
R:A:LEU:278,0.2534059405940594,2.534059405940595,0.2521483351112324,-0.05822772277227723,0.5822772277227727,0.057938749659652976,-0.3152178217821782,3.1521782178217834,0.3136534556902519,-0.004415841584158416,0.04415841584158415,0.004393926602313416,0.0007236356435643564,0.007236356435643565,0.0007200443775080745,-0.12373180990099009,4.086408409620205,0.4066128341958959
R:A:SER:280,0.2132871287128713,2.1328712871287125,0.2122286252624117,-0.06415841584158416,0.6415841584158418,0.06384000982733398,-0.1530990099009901,1.5309900990099015,0.15233920863581255,-0.011742574257425743,0.11742574257425746,0.011684298094941065,0.0007981306930693069,0.007981306930693068,0.0007941697222520344,-0.014914740594059388,2.7052824897474275,0.2691856687322564
R:A:ASP:281,0.1942079207920792,1.9420792079207918,0.1932441038214746,-0.0330990099009901,0.330990099009901,0.0329347458106138,-0.4997425742574257,4.997425742574254,0.49726244691741545,-0.18887128712871287,1.8887128712871282,0.1879339548558985,0.004975271287128713,0.049752712871287144,0.004950579962076992,-0.5225296792079208,5.694313109640915,0.5666053316793003
R:A:TYR:282,0.22547524752475248,2.2547524752475248,0.2243562567589315,-0.07784158415841584,0.7784158415841587,0.07745527118248453,-0.20322772277227721,2.0322772277227727,0.2022191422401014,-0.07250495049504951,0.7250495049504955,0.07214512221690847,0.003554233663366336,0.035542336633663386,0.003536594677745798,-0.12454477623762378,3.216667642095918,0.3200703932430513
R:A:HIS:283,0.406960396039604,4.069603960396038,0.4049407290019918,-0.08287128712871286,0.8287128712871292,0.08246001269363974,-0.1723069306930693,1.7230693069306942,0.17145180417053912,-0.0467029702970297,0.4670297029702968,0.046471192338817,0.0014834138613861387,0.01483413861386138,0.0014760519605522132,0.10656262178217828,4.520591338433461,0.44981565034824456
R:A:GLY:286,0.0992970297029703,0.9929702970297025,0.09880423743184136,-0.0181980198019802,0.181980198019802,0.018107706491148123,-0.12573267326732673,1.257326732673267,0.12510868592551136,-0.015257425742574257,0.1525742574257425,0.015181706040728637,0.0018766336633663364,0.01876633663366336,0.0018673202874495175,-0.058014455445544566,1.6197556591563682,0.16117171199136815
R:A:SER:287,0.15991089108910891,1.5991089108910892,0.15911728375328255,-0.03866336633663366,0.3866336633663365,0.03847148740366343,-0.13222772277227723,1.3222772277227726,0.13157150173519216,-0.015198019801980198,0.15198019801980203,0.015122594920518158,0.0006366653465346534,0.006366653465346538,0.000633505697519911,-0.025541552475247527,2.116173546843469,0.21056713800478324
R:A:ASP:290,0.2190891089108911,2.190891089108911,0.2180018113363034,-0.051128712871287126,0.5112871287128713,0.050874970794498854,-0.9919009900990099,9.9190099009901,0.9869783741546251,0.2277128712871287,2.2771287128712863,0.22658277562019338,0.0023774257425742576,0.023774257425742584,0.002365627030823987,-0.593850297029703,10.422766240234063,1.0371040033898036
R:A:LYS:335,0.22893069306930694,2.2893069306930682,0.2277945535845085,-0.05902970297029703,0.5902970297029699,0.058736749782494574,0.198980198019802,1.9898019801980211,0.19799269714505113,-0.501009900990099,5.0100990099009906,0.49852348414857306,0.0024045861386138615,0.024045861386138605,0.0023926526349842235,-0.1297241267326732,5.88645555653452,0.5857242197270086
R:A:LYS:337,0.2594059405940594,2.5940594059405946,0.2581185582524923,-0.06192079207920791,0.6192079207920791,0.06161349096607199,0.20743564356435645,2.0743564356435646,0.2064061799216781,-0.5067821782178218,5.067821782178218,0.5042671146623593,0.0072361425742574256,0.07236142574257425,0.007200230975047985,-0.09462524356435648,6.091270069917431,0.6061040255180844
R:A:ASN:338,0.28301980198019805,2.830198019801981,0.2816152285361639,-0.047415841584158416,0.4741584158415842,0.04718052578134296,-1.0104950495049505,10.104950495049506,1.00548015478051,0.02300990099009901,0.23009900990098991,0.02289570722819815,3.820990099009901e-05,0.0003820990099009903,3.802027251939002e-05,-0.751842978217822,10.507036558533656,1.0454892134636964
R:A:LEU:340,0.2342970297029703,2.3429702970297037,0.23313425811019,-0.029306930693069305,0.29306930693069283,0.02916148597051055,-0.3480594059405941,3.4805940594059397,0.34633205331328665,0.0053960396039603965,0.053960396039603925,0.005369260085786572,0.002580308910891089,0.025803089108910878,0.002567503328566865,-0.13509295841584162,4.206365647628428,0.41854902550120127
R:A:ALA:350,0.11448514851485149,1.1448514851485148,0.11391698049899113,-0.03348514851485149,0.3348514851485151,0.03331896809198204,-0.08676237623762376,0.8676237623762377,0.0863317910674271,-0.0034950495049504947,0.03495049504950495,0.003477704239050754,0.00032414257425742566,0.0032414257425742573,0.00032253391631654164,-0.008933283168316822,1.4754028186017112,0.1468080675049345
R:A:ASP:351,0.2507227722772277,2.5072277227722766,0.24947848284839158,-0.05141584158415841,0.5141584158415841,0.0511606745421829,-0.7076435643564356,7.076435643564358,0.7041316639474096,0.005544554455445545,0.055445544554455474,0.005517037886312814,0.0027230257425742573,0.027230257425742588,0.00270951188376056,-0.5000690534653465,7.525311079500773,0.748796439200255

Sidechain Energy Decomposition:

Residue,Internal,,,van der Waals,,,Electrostatic,,,Polar Solvation,,,Non-Polar Solv.,,,TOTAL,,
,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean

R:A:ILE:211,0.18647524752475247,1.8647524752475244,0.18554980634074192,-0.030881188118811884,0.3088118811881189,0.030727930656088687,-0.010910891089108912,0.10910891089108915,0.010856742411994143,-0.010356435643564357,0.1035643564356435,0.010305038623362852,0.004866344554455445,0.04866344554455445,0.0048421938120590275,0.13919307722772278,1.8967511785146594,0.18873379631967122
R:A:GLY:212,0.026722772277227722,0.26722772277227713,0.026590152241354057,-0.0031485148514851487,0.03148514851485148,0.003132889371156203,0.005158415841584159,0.051584158415841616,0.005132815604944601,-0.016386138613861387,0.16386138613861395,0.01630481732472805,0.0010387247524752475,0.010387247524752482,0.0010335697591045375,0.013385259405940592,0.319407802930577,0.03178226427591873
R:A:LYS:213,0.16755445544554454,1.6755445544554464,0.16672291455369956,0.004128712871287129,0.041287128712871296,0.004108222854629362,0.15354455445544554,1.5354455445544555,0.15278254203739122,-0.42099009900990103,4.20990099009901,0.41890080522503703,0.010822669306930694,0.10822669306930686,0.0107689584577402,-0.08493970693069311,4.785574841623953,0.4761824943949112
R:A:GLY:214,0.03487128712871287,0.3487128712871287,0.03469822756356021,-0.0051782178217821785,0.05178217821782175,0.005152519311681426,0.008247524752475248,0.08247524752475245,0.008206593855890305,-0.015673267326732673,0.15673267326732662,0.015595483882202096,3.2364356435643564e-05,0.00032364356435643564,3.220373829067735e-05,0.022299691089108908,0.39452434988381174,0.03925664005778107
R:A:VAL:219,0.12393069306930693,1.2393069306930684,0.12331564861245965,-0.026504950495049504,0.2650495049504952,0.026373411467248933,-0.15365346534653465,1.5365346534653461,0.15289091242444375,-0.007495049504950495,0.0749504950495049,0.007457852999890707,0.003616966336633663,0.03616966336633664,0.003599016020688079,-0.06010580594059405,1.993488768740483,0.19835954631627012
R:A:ALA:230,0.06825742574257426,0.6825742574257428,0.0679186771218581,-0.027613861386138614,0.2761386138613861,0.02747681904451148,0.027158415841584158,0.2715841584158415,0.02702363378956435,-0.008712871287128714,0.08712871287128716,0.00866963096420585,0.0011639049504950495,0.011639049504950493,0.0011581287116120905,0.06025301386138615,0.7897119640400662,0.07857927737736395
R:A:VAL:231,0.14396039603960395,1.4396039603960398,0.1432459479767648,-0.037396039603960395,0.37396039603960407,0.03721045017250624,-0.15498019801980198,1.5498019801980192,0.15421106077581143,-0.007653465346534653,0.07653465346534659,0.007615482653785368,0.0,0.0,0.0,-0.05606930693069309,2.1494300806494784,0.21387628680022874
R:A:LYS:232,0.13503960396039602,1.3503960396039605,0.1343694280918222,-0.06321782178217822,0.6321782178217825,0.0629040837573345,0.03498019801980198,0.3498019801980198,0.034806597950612785,-0.2565148514851485,2.5651485148514865,0.25524181706891497,0.0016505821782178216,0.016505821782178225,0.0016423906528245458,-0.14806228910891092,2.9876143549016385,0.29727873931323556
R:A:GLU:245,0.16634653465346533,1.6634653465346527,0.16552098844275268,-0.05988118811881188,0.5988118811881187,0.05958400917217835,-0.619990099009901,6.199900990099007,0.6169132060768245,0.04842574257425743,0.4842574257425746,0.04818541482492139,0.0005258138613861386,0.005258138613861389,0.0005232043472071284,-0.46457319603960395,6.465214444828018,0.6433128815286706
R:A:TYR:249,0.1351782178217822,1.3517821782178212,0.13450735403897995,-0.04849504950495049,0.48495049504950466,0.04825437779850024,-0.17243564356435645,1.7243564356435637,0.17157987826432836,-0.01835643564356436,0.18356435643564364,0.01826533614504278,0.0004677148514851485,0.004677148514851483,0.0004653936716412644,-0.10364119603960396,2.251580535049394,0.2240406369127053
R:A:LEU:260,0.14647524752475247,1.4647524752475252,0.14574831873234242,-0.04082178217821782,0.40821782178217847,0.0406191914379781,-0.21625742574257426,2.1625742574257427,0.21518418127293648,-0.006633663366336634,0.06633663366336634,0.006600741756838543,0.0013267247524752477,0.013267247524752482,0.0013201404698850144,-0.11591089900990098,2.6445123541907516,0.2631388142389569
R:A:LEU:278,0.17734653465346534,1.7734653465346535,0.17646639753506263,-0.045237623762376236,0.4523762376237626,0.04501311804029151,-0.2172871287128713,2.172871287128714,0.2162087740232518,-0.004633663366336634,0.04633663366336633,0.004610667376418563,0.0006512792079207921,0.006512792079207921,0.0006480470330916924,-0.08916060198019804,2.8413698679042514,0.28272686897067745
R:A:SER:280,0.11409900990099009,1.1409900990099002,0.11353275821762285,-0.03568316831683169,0.35683168316831704,0.03550607953977033,-0.00502970297029703,0.050297029702970314,0.005004741511155195,-0.018386138613861385,0.18386138613861383,0.018294891705148017,0.0007575683168316831,0.007575683168316827,0.0007538086493723084,0.05575756831683167,1.2106111876389452,0.1204603154585034
R:A:ASP:281,0.11488118811881187,1.148811881188118,0.11431105463372769,-0.02333663366336634,0.2333663366336635,0.0232208183893559,-0.4043564356435644,4.043564356435642,0.4023496915660984,-0.21614851485148515,2.1614851485148514,0.2150758108858839,0.004821576237623762,0.0482157623762376,0.004797647671868397,-0.5241388198019802,4.7327565009264285,0.47092687306298936
R:A:TYR:282,0.1436039603960396,1.4360396039603955,0.14289128125550177,-0.05535643564356436,0.5535643564356435,0.05508171218281237,-0.1806732673267327,1.806732673267328,0.17977662026685043,-0.026544554455445544,0.26544554455445546,0.026412818880722586,0.001960681188118812,0.01960681188118811,0.0019509507003233248,-0.11700961584158417,2.3882570962328153,0.23764046305345682
R:A:HIS:283,0.32094059405940595,3.209405940594059,0.319347826937196,-0.06458415841584159,0.6458415841584157,0.06426363952217583,-0.10006930693069306,1.0006930693069311,0.09957268199457787,-0.004405940594059406,0.044059405940594036,0.004384074748945,0.001077219801980198,0.010772198019801981,0.0010718737650009373,0.15295840792079207,3.4235714880530295,0.34065809539553177
R:A:GLY:286,0.022485148514851484,0.2248514851485147,0.022373558999672118,-0.006742574257425743,0.06742574257425747,0.00670911214389112,0.0038514851485148514,0.03851485148514852,0.003832370960313721,-0.013346534653465348,0.13346534653465345,0.013280298340624408,0.0010310970297029703,0.010310970297029702,0.0010259798912695091,0.007278621782178216,0.27295994166578214,0.02716052933950024
R:A:SER:287,0.0932178217821782,0.9321782178217826,0.09275519946363418,-0.02972277227722772,0.29722772277227727,0.02957526381198404,-0.04569306930693069,0.4569306930693068,0.0454663032952386,-0.015574257425742574,0.1557425742574257,0.015496965348517945,0.00042579801980198017,0.004257980198019802,0.0004236848652207397,0.0026535207920792,1.091036244616228,0.108562163926019
R:A:ASP:290,0.13375247524752476,1.3375247524752476,0.13308868715392816,-0.02226732673267327,0.22267326732673257,0.022156818225566977,-0.8366930693069307,8.366930693069307,0.83254072075134,0.17207920792079207,1.72079207920792,0.1712252115430654,0.0023679445544554454,0.023679445544554464,0.002356192896038392,-0.5507607683168317,8.649032961325627,0.8606109455871034
R:A:LYS:335,0.15428712871287129,1.5428712871287122,0.15352143104002233,-0.04453465346534654,0.44534653465346513,0.04431363645113395,0.19267326732673268,1.9267326732673278,0.1917170665493703,-0.41414851485148513,4.1414851485148505,0.41209317454746164,0.002385623762376238,0.023856237623762367,0.0023737843654130335,-0.10933714851485148,4.841854241326618,0.48178250396959565
R:A:LYS:337,0.163980198019802,1.639801980198021,0.1631663954877015,-0.042207920792079204,0.422079207920792,0.04199845090955627,0.1705742574257426,1.7057425742574261,0.16972772983106632,-0.3983861386138614,3.9838613861386123,0.39640902398494376,0.006770423762376238,0.06770423762376235,0.006736823437045792,-0.09926918019801981,4.653213355243151,0.46301203424487414
R:A:ASN:338,0.2091683168316832,2.0916831683168327,0.2081302542611509,-0.03803960396039604,0.3803960396039605,0.037850820641453266,-0.8896633663366336,8.896633663366336,0.8852481362723641,0.02795049504950495,0.2795049504950494,0.02781178205903761,9.837623762376238e-06,9.837623762376234e-05,9.78880150685787e-06,-0.6905743207920791,9.151396242690979,0.9105979603825484
R:A:LEU:340,0.14078217821782177,1.407821782178218,0.14008350304550335,-0.04278217821782178,0.42782178217821804,0.04256985840492441,-0.2185841584158416,2.1858415841584153,0.21749936681451412,-0.00800990099009901,0.08009900990099011,0.00797014937504833,0.002580308910891089,0.025803089108910878,0.002567503328566865,-0.1260137504950495,2.63628123111182,0.26231978688088364
R:A:ALA:350,0.04673267326732673,0.46732673267326746,0.04650074789892228,-0.02695049504950495,0.26950495049504947,0.026816744868827624,0.02806930693069307,0.2806930693069308,0.027930004299458615,-0.009356435643564356,0.09356435643564359,0.009310001433152871,0.00032414257425742566,0.0032414257425742573,0.00032253391631654164,0.03881919207920792,0.6152890281854674,0.06122354657727023
R:A:ASP:351,0.1484158415841584,1.4841584158415841,0.14767928199255187,-0.026683168316831683,0.2668316831683167,0.02655074482788039,-0.605,6.049999999999997,0.6019975000770431,-0.011039603960396039,0.11039603960396048,0.010984816505783552,0.0023661623762376237,0.023661623762376238,0.0023544195624320766,-0.4919407683168317,6.236118384737024,0.6205169715365585

Backbone Energy Decomposition:

Residue,Internal,,,van der Waals,,,Electrostatic,,,Polar Solvation,,,Non-Polar Solv.,,,TOTAL,,
,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean

R:A:ILE:211,0.0806930693069307,0.806930693069307,0.08029260495258823,0.007178217821782178,0.07178217821782183,0.007142593692101413,-0.08151485148514852,0.8151485148514857,0.0811103087821668,-0.023059405940594063,0.23059405940594072,0.022944966495040256,0.0019700198019801983,0.019700198019801995,0.001960242968420417,-0.014732950495049513,1.1723133727066835,0.1166495404423654
R:A:GLY:212,0.07098019801980197,0.7098019801980198,0.07062793679817239,-0.017366336633663368,0.1736633663366337,0.0172801508082012,-0.03197029702970297,0.3197029702970299,0.031811634526614424,-0.01999009900990099,0.19990099009900988,0.019890891950831366,0.0011679683168316832,0.011679683168316827,0.001162171912234488,0.0028214336633663258,0.8223652631030947,0.08182840207244017
R:A:LYS:213,0.058267326732673264,0.5826732673267327,0.057978157073126604,-0.0013267326732673268,0.013267326732673263,0.001320148351367708,-0.004089108910891089,0.0408910891089109,0.004068815441155699,-0.09899009900990098,0.9899009900990097,0.09849882997742049,0.002710122772277228,0.027101227722772278,0.002696672948450839,-0.04342849108910891,1.1497802774127914,0.11440741365956858
R:A:GLY:214,0.07996039603960396,0.7996039603960395,0.07956356780332546,-0.002405940594059406,0.024059405940594046,0.002394000368525022,-0.025851485148514854,0.2585148514851486,0.02572318914493349,-0.04989108910891089,0.4989108910891089,0.049643489123446884,0.0025948514851485147,0.02594851485148515,0.0025819737307943955,0.004406732673267325,0.9779369507304447,0.09730836356573463
R:A:VAL:219,0.07822772277227723,0.7822772277227725,0.07783949346385274,-0.023831683168316832,0.23831683168316828,0.02371341105777667,-0.10203960396039603,1.02039603960396,0.10153320081489252,-0.016514851485148516,0.16514851485148518,0.016432891418517448,0.0,0.0,0.0,-0.06415841584158416,1.3180419882819467,0.13115007965988557
R:A:ALA:230,0.0741089108910891,0.7410891089108907,0.07374112246259173,-0.021594059405940596,0.2159405940594061,0.021486892196514732,-0.07296039603960396,0.7296039603960396,0.07259830747185554,-0.0017722772277227721,0.01772277227722772,0.0017634817529464163,7.371089108910891e-05,0.0007371089108910892,7.334507795718146e-05,-0.022144110891089103,1.0622993864826384,0.10570273966874799
R:A:VAL:231,0.09437623762376238,0.9437623762376237,0.09390786630773877,0.018574257425742573,0.18574257425742574,0.018482076919147918,-0.07178217821782178,0.7178217821782175,0.07142593692101404,-0.0012673267326732674,0.012673267326732676,0.0012610372311572143,2.6875247524752474e-05,0.0002687524752475247,2.6741870783227663e-05,0.03992786534653465,1.200256856508473,0.11943002100304652
R:A:LYS:232,0.09499009900990099,0.9499009900990096,0.09451868121658052,-0.02373267326732673,0.23732673267326737,0.02361489252409252,-0.0698910891089109,0.6989108910891089,0.06954423292764667,-0.04792079207920792,0.47920792079207897,0.04768297030313213,0.00022704950495049505,0.0022704950495049518,0.00022592270144450975,-0.04632740594059407,1.2948967870888617,0.12884704606368436
R:A:GLU:245,0.0814059405940594,0.8140594059405943,0.0810019383951142,-0.013811881188118812,0.13811881188118807,0.013743335448939945,-0.21254455445544554,2.125445544554456,0.2114897362597806,0.015762376237623762,0.15762376237623765,0.015684150562517853,0.0,0.0,0.0,-0.12918811881188116,2.2856363525127636,0.22742931740461086
R:A:TYR:249,0.0951188118811881,0.9511881188118813,0.09464675531036996,-0.008405940594059406,0.08405940594059404,0.008364223509784956,-0.12435643564356436,1.2435643564356433,0.1237392783073016,0.005673267326732673,0.056732673267326755,0.005645111980102218,0.0006572673267326733,0.006572673267326735,0.0006540054340089103,-0.03131302970297031,1.568929229105986,0.15611429317679446
R:A:LEU:260,0.06095049504950495,0.6095049504950494,0.06064800933596725,-0.01392079207920792,0.13920792079207925,0.013851705835992526,-0.05974257425742574,0.5974257425742573,0.05944608322502053,-0.00905940594059406,0.0905940594059406,0.009014445832100398,3.528712871287128e-05,0.0003528712871287127,3.5112005405033665e-05,-0.021736990099009902,0.8694826369154368,0.08651675599727085
R:A:LEU:278,0.07606930693069307,0.7606930693069304,0.07569178942953805,-0.012990099009900991,0.12990099009900985,0.012925631619361439,-0.09794059405940593,0.9794059405940597,0.09745453352036848,0.0002178217821782178,0.002178217821782178,0.00021674077410514613,7.228514851485148e-05,0.0007228514851485145,7.192641107212956e-05,-0.034571279207920795,1.2469039564210167,0.12407158092588873
R:A:SER:280,0.09918811881188119,0.9918811881188115,0.09869586704478879,-0.028475247524752473,0.28475247524752495,0.02833393028756367,-0.14806930693069306,1.4806930693069305,0.14733446712465728,0.006643564356435644,0.06643564356435645,0.006610593610206959,4.0562376237623754e-05,0.0004056237623762378,4.03610728797256e-05,-0.07067230891089107,1.8060393374075776,0.17970763077027466
R:A:ASP:281,0.07933663366336634,0.7933663366336636,0.0789429010411153,-0.009772277227722772,0.09772277227722773,0.00972377927462633,-0.09538613861386139,0.9538613861386137,0.09491275535131717,0.027277227722772277,0.27277227722772285,0.027141856029985357,0.0001536950495049505,0.0015369504950495053,0.00015293229020859117,0.0016091405940593998,1.2740637761635663,0.12677408399821236
R:A:TYR:282,0.08187128712871287,0.8187128712871281,0.08146497550342964,-0.022475247524752474,0.2247524752475247,0.022363707146303712,-0.022554455445544554,0.2255445544554457,0.022442521973251056,-0.045960396039603967,0.45960396039603935,0.04573230333618581,0.0015935524752475247,0.015935524752475245,0.00158564397742247,-0.007525259405940592,0.9915465335255169,0.09866256766816851
R:A:HIS:283,0.08601980198019803,0.86019801980198,0.08559290206479588,-0.018287128712871286,0.18287128712871284,0.01819637317146386,-0.07222772277227722,0.7222772277227725,0.0718692703225928,-0.0422970297029703,0.4229702970297028,0.042087117589872,0.00040619405940594064,0.004061940594059405,0.00040417819555127644,-0.04638588514851484,1.2140787891010363,0.12080535470006412
R:A:GLY:286,0.07681188118811881,0.7681188118811881,0.07643067843216927,-0.011455445544554455,0.11455445544554449,0.011398594347256999,-0.1295841584158416,1.295841584158415,0.12894105688582505,-0.0019108910891089109,0.019108910891089098,0.0019014077001042356,0.0008455366336633664,0.00845536633663366,0.0008413403961800087,-0.06529307722772276,1.5108842733173558,0.1503386042054163
R:A:SER:287,0.0666930693069307,0.6669306930693065,0.06636208428964835,-0.008940594059405942,0.08940594059405936,0.008896223591679403,-0.08653465346534654,0.8653465346534649,0.08610519843995347,0.00037623762376237625,0.003762376237623764,0.00037437042799979805,0.00021086732673267328,0.002108673267326733,0.00020982083229917098,-0.028195073267326735,1.0961903112991267,0.10907501272904964
R:A:ASP:290,0.08533663366336633,0.8533663366336636,0.08491312418237523,-0.028861386138613863,0.2886138613861388,0.028718152568931885,-0.1552079207920792,1.5520792079207921,0.15443765340328505,0.055633663366336635,0.5563366336633662,0.055357564077127996,9.481188118811882e-06,9.48118811881188e-05,9.434134785594906e-06,-0.043089528712871306,1.8788273981632773,0.1869503135157932
R:A:LYS:335,0.07465346534653465,0.7465346534653469,0.07428297439785467,-0.014485148514851486,0.1448514851485149,0.014413261477992224,0.006306930693069307,0.06306930693069307,0.006275630595680823,-0.08686138613861386,0.8686138613861389,0.08643030960111127,1.889108910891089e-05,0.00018891089108910895,1.8797336226937225e-05,-0.02036724752475247,1.1561850003051146,0.11504470740665367
R:A:LYS:337,0.09542574257425743,0.954257425742574,0.09495216276479082,-0.019712871287128713,0.19712871287128714,0.019615040056515726,0.03686138613861386,0.3686138613861386,0.036678450090611776,-0.1083960396039604,1.0839603960396043,0.10785809067741549,0.0004657188118811881,0.00465718811881188,0.00046340753800219183,0.004643936633663372,1.5034410438765613,0.14959797519453066
R:A:ASN:338,0.07385148514851485,0.7385148514851485,0.07348497427501297,-0.009376237623762376,0.09376237623762376,0.009329705139889701,-0.12083168316831684,1.2083168316831683,0.12023201850814562,-0.004940594059405941,0.049405940594059415,0.004916074830839452,2.8372277227722775e-05,0.00028372277227722793,2.823147101253215e-05,-0.061268657425742584,1.4200937160114828,0.1413046061014928
R:A:LEU:340,0.09351485148514851,0.9351485148514849,0.09305075506468659,0.013475247524752475,0.13475247524752473,0.013408372434413812,-0.12947524752475248,1.2947524752475246,0.12883268649877255,0.013405940594059407,0.134059405940594,0.0133394094608349,0.0,0.0,0.0,-0.009079207920792068,1.608420613799453,0.16004383282308338
R:A:ALA:350,0.06774257425742573,0.6774257425742576,0.06740638074670047,-0.006534653465346535,0.06534653465346532,0.006502223223154382,-0.11482178217821781,1.1482178217821781,0.11425194351351727,0.005861386138613861,0.05861386138613859,0.005832297194102112,0.0,0.0,0.0,-0.04775247524752475,1.3360447437486158,0.13294142078144477
R:A:ASP:351,0.10230693069306931,1.023069306930693,0.10179920085583978,-0.024732673267326734,0.24732673267326727,0.024609929714302498,-0.10264356435643565,1.0264356435643567,0.10213416387036595,0.016584158415841585,0.16584158415841593,0.016501854392096366,0.0003567920792079208,0.0035679207920792074,0.00035502138798422934,-0.008128356435643573,1.479502487646712,0.14721599982166736

Ligand:
Total Energy Decomposition:

Residue,Internal,,,van der Waals,,,Electrostatic,,,Polar Solvation,,,Non-Polar Solv.,,,TOTAL,,
,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean

L:B:MOL:504,124.31030693069309,4.964743780577569,0.49401047015384236,23.085683168316823,2.516361769118866,0.2503873544295874,-143.95670297029704,1.944520661973707,0.19348703757955854,-36.25035643564357,0.7902462278786302,0.0786324386162395,5.14878358811881,0.08536616188834299,0.008494250586438788,-27.66228571881188,5.949259991543594,0.5919734945814242

Sidechain Energy Decomposition:

Residue,Internal,,,van der Waals,,,Electrostatic,,,Polar Solvation,,,Non-Polar Solv.,,,TOTAL,,
,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean

L:B:MOL:504,124.31030693069307,4.964743780577569,0.49401047015384236,23.085683168316827,2.516361769118866,0.2503873544295874,-143.95670297029704,1.944520661973707,0.19348703757955854,-36.25035643564357,0.7902462278786302,0.0786324386162395,5.148783588118812,0.085366161888343,0.008494250586438788,-27.66228571881188,5.949259991543594,0.5919734945814242

Backbone Energy Decomposition:

Residue,Internal,,,van der Waals,,,Electrostatic,,,Polar Solvation,,,Non-Polar Solv.,,,TOTAL,,
,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean

L:B:MOL:504,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0

DELTAS:
Total Energy Decomposition:

Sidechain Energy Decomposition:

Residue,Internal,,,van der Waals,,,Electrostatic,,,Polar Solvation,,,Non-Polar Solv.,,,TOTAL,,
,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean

R:A:ILE:211,16.55380198019802,3.0523081080378316,0.3037160083477132,-3.828336633663367,1.2610413651328105,0.12547830567003207,-1.1244554455445546,0.27804009333302493,0.027666023323581628,-0.6964059405940596,0.21093951705386113,0.020989266435352608,0.15047657821782182,0.06281003284355444,0.006249831859764754,11.055080538613861,3.3215293141188553,0.3305045195920938
R:A:GLY:212,2.956811881188119,0.7562016557910692,0.0752448770810487,-0.6467326732673266,0.26962620525414266,0.026828810168306395,0.6075049504950495,0.3092631296555994,0.03077283155680552,-1.6640990099009894,0.3337837262718616,0.03321272211273733,0.04155754455445544,0.025642235374348604,0.0025514977837595024,1.2950426930693069,0.9231749662464869,0.09185934244861059
R:A:LYS:213,16.44961386138614,3.3390176166720993,0.332244670735506,-1.2606336633663366,0.8770119532148672,0.0872659509707496,30.536148514851483,9.735477032729241,0.9687161712000787,-54.57224752475246,9.693490033143112,0.9645383085907256,1.086962114851485,0.1349205665801482,0.013425098147145043,-7.760156697029702,14.166144650089455,1.409584076873328
R:A:GLY:214,2.766643564356436,0.756138748821839,0.07523861760365794,-0.8436336633663367,0.23669808270172174,0.023552339513961285,1.6740099009900986,0.28035617584560374,0.02789648214714272,-2.317306930693069,0.2867339502050227,0.02853109441498167,0.00687279207920792,0.010582461589547936,0.0010529942845568913,1.286585663366337,0.8880876768950061,0.08836802666777235
R:A:VAL:219,12.503732673267326,2.4298575785776735,0.24177986575983762,-5.242465346534654,0.9240507152428112,0.09194648273067377,-15.741108910891088,1.5621201927879964,0.15543676874020546,-0.6381881188118811,0.13715796735523136,0.013647727845206284,-0.0028310257425742565,0.03622928893108408,0.0036049489861291768,-9.12086072871287,3.0361854262567007,0.30211174154989856
R:A:ALA:230,6.456564356435643,1.4235650064935461,0.1416500124142603,-3.4105841584158423,0.5144915781257811,0.051193825428498034,2.6257524752475248,0.3263991006492162,0.03247792439970635,-0.7722871287128713,0.14812159419211346,0.014738649489434482,-0.0008087524752475249,0.01174714364654103,0.0011688844807047313,4.898636792079207,1.5555877624325185,0.15478676762558974
R:A:VAL:231,12.455524752475247,2.4853466580312693,0.2473012355305221,-4.570445544554454,1.053860463943398,0.10486303549156342,-15.41879207920792,1.5863224726877505,0.15784498559901816,-0.6883069306930693,0.13127262512662918,0.013062114405749033,0.0,0.0,0.0,-8.222019801980197,3.133882795752261,0.3118329931532755
R:A:LYS:232,15.491465346534655,2.9108609442097766,0.2896414895018492,-7.77379207920792,1.083308546952892,0.10779322926904718,9.051,4.770037596548175,0.4746364807265306,-31.727059405940594,4.727489493389367,0.4704027862249401,0.028969021782178212,0.024650193125154006,0.0024527858905386835,-14.929417116831683,7.399303484723279,0.7362582148950033
R:A:GLU:245,17.585168316831684,2.6491144160075653,0.2635967365048944,-5.891940594059406,1.2372699080674652,0.12311295728548222,-69.21495049504951,7.622743348997768,0.7584913123678623,12.427227722772278,4.11081703902764,0.409041583598141,0.01003309306930693,0.010262040938566235,0.0010211112381330826,-45.08446195643564,9.140775799517362,0.9095411867891223
R:A:TYR:249,16.669346534653464,2.784303791572381,0.27704858214572015,-6.413683168316832,0.9168070293714973,0.09122570904705816,-17.503376237623762,2.227120327473084,0.22160675529083684,-2.003039603960396,0.4896163311714883,0.048718645844980125,0.00488929900990099,0.009267409146807954,0.0009221416757966139,-9.245863176237624,3.713860218497092,0.3695429036646003
R:A:LEU:260,15.465534653465346,2.5950794226160645,0.258220053705165,-5.781663366336631,1.0149217597499234,0.10098848961045415,-21.947514851485145,2.199733091525773,0.2188816234603738,-0.784108910891089,0.11862131912620123,0.011803262408233772,-0.0012510178217821784,0.013272479447961755,0.0013206610657019694,-13.049003493069309,3.5521227791441383,0.35344942694404813
R:A:LEU:278,15.650841584158416,2.896789254181068,0.288241304011082,-5.392495049504949,1.02034180877039,0.10152780464526669,-21.631435643564352,2.207207933227832,0.21962539800882191,-0.6115148514851486,0.11452745002887584,0.011395907207864755,-0.00020822970297029682,0.006699762756697273,0.0006666513108497586,-11.984812190099008,3.78383584131219,0.3765057383755132
R:A:SER:280,10.282920792079207,1.8612512744486174,0.18520142384021138,-4.439415841584159,0.6037075948766538,0.060071150891449605,-0.1327821782178218,0.6424569973406908,0.06392686054646275,-1.652772277227723,0.4310572933588152,0.04289180380032785,0.00023146930693069304,0.009039146186939765,0.0008994286623749882,4.058181964356436,2.1041298098030907,0.20936874137835462
R:A:ASP:281,13.21240594059406,2.587504947615731,0.2574663652730002,-2.9212376237623765,0.6621631910334876,0.06588770010664419,-47.75576237623763,7.45611613238618,0.7419112846248916,-14.096792079207924,7.377140480395068,0.7340529135396678,0.40382518811881185,0.0770446360549066,0.007666227818082549,-51.15756095049507,10.823836993809238,1.0770120349610879
R:A:TYR:282,15.922762376237623,2.8668046924395925,0.2852577286045904,-6.110445544554455,1.2455626396080346,0.12393811491461161,-17.84048514851485,3.4309377895372775,0.34139106978864436,-3.129227722772277,1.435641460838336,0.1428516645341542,0.20062949702970295,0.07249146621129844,0.007213170485309277,-10.956766542574263,4.858770520019179,0.48346573661150116
R:A:HIS:283,33.594811881188114,3.980271569489398,0.3960518238777434,-8.81720792079208,0.9584680493717582,0.09537113547529234,-7.859673267326734,1.553038343778211,0.15453309098814463,-2.1939900990099015,0.9783748320701184,0.09735193438752207,0.05635675247524752,0.044205201610567485,0.004398581960324516,14.780297346534654,4.486905646174782,0.4464637986907091
R:A:GLY:286,2.5952376237623764,0.7818319276054367,0.07779518444609734,-0.7674158415841584,0.3022020301921378,0.030070225899813913,-0.7129207920792079,0.42277301551167945,0.04206748734513457,-0.32990099009900997,0.4076856642358776,0.04056623978301607,0.06750826930693071,0.02514420881318275,0.0025019422887522613,0.8525082693069306,1.0237988497652315,0.10187179308106148
R:A:SER:287,9.389376237623763,1.731302307182375,0.1722710183142822,-3.712792079207921,1.0024682877646196,0.0997493228331926,-5.683475247524754,3.6391289100549384,0.3621068605473006,-0.2938316831683168,1.71519232835925,0.17066801550803173,0.006598550495049505,0.01306641951430008,0.0013001573359614123,-0.29412422178217823,4.493068553383949,0.44707703087800255
R:A:ASP:290,13.649138613861385,2.5852805861353096,0.25724503303325125,-2.237108910891089,1.0935238048319496,0.10880968541877196,-62.70945544554457,15.151094232371216,1.5075902233585428,-1.990178217821782,11.24914330660064,1.1193315948069407,0.29157191287128714,0.08173417643157412,0.008132854526060102,-52.99603204752475,19.07839175787649,1.8983709328482836
R:A:LYS:335,15.474425742574262,3.1962421086789443,0.3180379767050748,-5.787425742574256,1.0909874942350155,0.10855731308178466,44.17935643564356,8.505264482199566,0.8463054472360675,-62.69475247524752,9.262756969234951,0.9216787668265541,0.2529667247524753,0.0687385537734631,0.006839741740584498,-8.575429314851483,13.021103367300356,1.2956482108032374
R:A:LYS:337,17.150752475247522,3.2199011173282983,0.32039213605403544,-4.973712871287129,0.980320709293294,0.09754555640798629,32.966415841584165,17.67988033248869,1.7592138449288395,-55.73627722772278,16.98288316916697,1.6898600350312418,0.45507870891089125,0.09945771107679333,0.009896412137456935,-10.137743073267325,24.745407110076595,2.4622600361412905
R:A:ASN:338,19.26639603960396,3.1923608337365663,0.31765177541376516,-5.147683168316831,1.0493658720663182,0.10441580688431241,-83.94232673267328,9.334813151303461,0.928848624920825,-0.5913267326732672,1.643081253167159,0.16349269534381577,0.012748918811881187,0.013711022192348127,0.0013642976997180886,-70.40219167524754,10.056389858822087,1.000648190877856
R:A:LEU:340,14.478029702970296,2.4550080450628666,0.24428243071022732,-6.783455445544553,1.1449999157116597,0.11393174989204043,-21.632316831683173,2.218990443771681,0.22079780162733903,-0.6302970297029703,0.14462366578613972,0.014390592604170901,-0.002469742574257426,0.025807720984610007,0.0025679642174249715,-14.570509346534656,3.5047952780470633,0.34874016457291873
R:A:ALA:350,6.408960396039603,1.241611286516523,0.12354494058684108,-3.101079207920792,0.5539553513781222,0.0551206176337074,2.9121188118811885,0.31851760509955657,0.031693686281067765,-1.0661584158415842,0.14259248852085563,0.014188482912284231,-0.00032414257425742566,0.0032414257425742573,0.00032253391631654164,5.1535174415841585,1.403660111105052,0.13966940129638122
R:A:ASP:351,15.300851485148517,2.4892545950104243,0.2476900897936477,-3.4512574257425737,0.8173199108566228,0.08132637076014528,-66.76469306930693,7.729691803755247,0.7691330813597804,7.240613861386139,4.507890789674283,0.4485518985130988,0.08523531089108913,0.05113116404601545,0.005087740980451323,-47.58924983762376,9.323959964739828,0.9277686924945148
L:B:MOL:504,0.0,7.021207988200272,0.698636306845873,-33.64544554455446,3.9891973834274874,0.3969399755598728,-7.47122772277228,3.982406205323313,0.3962642280819735,19.953316831683168,3.051635206859037,0.3036490521778895,-4.883970368316832,0.1551665197210941,0.015439645779794035,-26.047326803960395,9.508268540922348,0.9461080812721406

Backbone Energy Decomposition:

Residue,Internal,,,van der Waals,,,Electrostatic,,,Polar Solvation,,,Non-Polar Solv.,,,TOTAL,,
,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean

R:A:ILE:211,8.477188118811881,1.432706135910399,0.14255958878728942,0.5370198019801979,0.9257589598804017,0.0921164594251117,-6.871881188118811,1.5207041470427627,0.15131571816141087,-2.7252772277227733,1.205408037394001,0.11994258265850644,0.19156555247524748,0.035384323427968455,0.0035208717761247223,-0.39138494257425743,2.5838881967813,0.25710648511420203
R:A:GLY:212,7.357366336633664,1.2810970114667126,0.1274739170676252,-2.1223762376237625,0.6531097337216258,0.06498684743411608,-4.430079207920792,1.1065144796597544,0.11010230587673102,-1.2013168316831684,0.794372325074354,0.07904300063225612,0.0865518415841584,0.023869846294180635,0.0023751384787305822,-0.3098540990099009,1.9808415714472762,0.19710110315040372
R:A:LYS:213,6.96558415841584,1.308882353533215,0.1302386619375128,-0.7203168316831682,0.5098412622905738,0.05073110170827266,1.4164059405940597,1.558885798024104,0.1551149344324161,-10.899742574257424,1.6120551017910851,0.16040547789498794,0.17952344554455446,0.04595132990428932,0.00457232821943763,-3.058545861386139,2.6465202125312737,0.26333860361110617
R:A:GLY:214,7.396841584158416,1.3201415011210202,0.13135898899550572,-1.1076138613861386,0.6047125683046949,0.060171149485056974,-3.032534653465346,1.8609673113171024,0.18517316845256077,-4.37429702970297,1.5539410109849787,0.15462290973225631,0.1579552396039604,0.050092974994904636,0.004984437308818915,-0.9596487207920792,2.8264628387444586,0.28124356412972357
R:A:VAL:219,8.55421782178218,1.3422586134109753,0.1335597239223613,-1.388069306930693,0.8340699281443976,0.0829930597739449,-11.83922772277228,1.5750386499226368,0.1567222032691155,-1.4941287128712872,0.5813051583200523,0.05784202513893577,0.0,0.0,0.0,-6.167207920792079,2.305643785616151,0.22942013140646175
R:A:ALA:230,7.818653465346534,1.1773203678290154,0.11714775507815745,-1.9384455445544555,0.8682208403990118,0.08639120255123882,-7.965326732673268,1.23271773533057,0.12265999916853515,0.5631485148514851,0.345398399116646,0.034368425256005586,1.9960396039604018e-06,0.0008790347884124327,8.746723059587393e-05,-1.521968300990099,1.9439095961544213,0.193426234257973
R:A:VAL:231,8.62867326732673,1.353706150219842,0.13469879640847332,-0.4530792079207921,1.0203666490148153,0.1015302763419684,-6.7007425742574265,1.07088524681311,0.10655706470262477,-0.36170297029702975,0.27227200823079983,0.02709207740428061,-2.6875247524752474e-05,0.0002687524752475247,2.6741870783227663e-05,1.1131216396039605,2.023510753640971,0.20134684546626092
R:A:LYS:232,8.665376237623763,1.5922452931694389,0.1584343282640399,-2.1117722772277228,0.8923289420881451,0.088790048327844,-4.046544554455446,1.6966802082437844,0.16882599070957946,-5.858267326732672,0.9406141283945492,0.09359460393895302,-0.00022704950495049505,0.0022704950495049518,0.00022592270144450975,-3.351434970297029,2.663640335562923,0.26504211952285234
R:A:GLU:245,8.844059405940593,1.369916545427901,0.13631179101847535,-2.332920792079208,0.6314812635518471,0.06283473421548835,-19.372752475247523,2.3974628795454076,0.2385564727295612,1.8325841584158413,0.6432460931245277,0.0640053785116183,7.991287128712873e-05,0.0002946430959529611,2.9318083831180665e-05,-11.028949790099011,2.9046572619823547,0.28902420004859625
R:A:TYR:249,8.883594059405938,1.4774614342105357,0.1470129074140472,-1.8917029702970298,0.6221861502226401,0.061909835870510604,-10.798376237623762,1.5784294893897535,0.1570596044066968,-0.36001980198019806,0.7183217589612039,0.07147568647034534,0.04640043564356435,0.02072437888846817,0.0020621527738028584,-4.120104514851485,2.3617500285510644,0.23500291123878128
R:A:LEU:260,7.612673267326732,1.1246496856356876,0.11190682631654822,-1.1298217821782177,0.6688045095635554,0.066548535999589,-7.736900990099009,1.0346748878354504,0.10295399931726222,-0.8537227722772277,0.5527117743094035,0.05499687709048066,0.005689924752475249,0.005218121720588864,0.0005192225175028458,-2.102082352475248,1.757329236422373,0.17486079456835837
R:A:LEU:278,8.49581188118812,1.26924143982358,0.1262942435980136,-1.2785742574257428,0.9511410438858058,0.09464207118015282,-9.870465346534655,1.2921595861346247,0.12857468438902994,0.6506831683168318,0.26770931882243865,0.026638072839410953,-7.228514851485148e-05,0.0007228514851485145,7.192641107212956e-05,-2.0026168396039608,2.063247032196548,0.20530075296259523
R:A:SER:280,8.536267326732673,1.5170571188109971,0.15095282528897563,-1.9349999999999998,0.830736666860034,0.08266138787968201,-14.900940594059406,1.9612181037671623,0.19514849513614402,0.49219801980198025,0.5042884668114503,0.050178577907136895,-5.27524752475247e-06,0.0005376325714501765,5.3496440326115485e-05,-7.807480522772278,2.6631314854420407,0.2649914870434003
R:A:ASP:281,8.566524752475248,1.3905184253458673,0.13836175468913703,-1.4182871287128709,0.6875729261479752,0.06841606324987416,-12.066584158415841,2.239753674688811,0.22286382032248525,3.920158415841585,0.9737999015254417,0.09689671178406396,0.008212704950495048,0.00893395338984683,0.0008889615878500197,-0.9899754138613861,2.8932958035800973,0.2878936926840693
R:A:TYR:282,8.111544554455445,1.4256676944032955,0.14185923768122086,-1.9074356435643565,0.5502160636463113,0.05474854459790261,-4.746217821782179,1.440721425147802,0.14335713987544002,-3.783811881188119,1.2541433493158871,0.12479192744238253,0.12942449108910892,0.03747806668062044,0.0037292070164387176,-2.196496300990099,2.446471839722451,0.24343304653252906
R:A:HIS:283,8.759158415841584,1.3010068178620422,0.12945501684894856,-1.6942871287128716,0.7466278074348799,0.07429224356426477,-7.838762376237624,1.628376695029623,0.16202953712257046,-4.254712871287128,1.0922250614880855,0.10868045562600373,0.014215152475247524,0.009784208305277773,0.0009735651140512835,-5.014388807920792,2.4687514657309966,0.24564995217877633
R:A:GLY:286,6.780049504950495,1.3414629722036868,0.13348055466322972,-2.238831683168317,0.6906182029208802,0.06871907961422648,-13.183099009900992,1.8192327193323836,0.18102042133825727,0.5196633663366337,0.780329424024892,0.07764567975199078,0.013875611881188119,0.019143138473859858,0.0019048134718830253,-8.108342209900988,2.4890489277710803,0.2476696251384522
R:A:SER:287,7.935089108910891,1.1975441896105516,0.11916010055823818,-1.8855742574257424,0.8870643701250869,0.08826620383846603,-7.139861386138615,1.9952788665542733,0.1985376677061536,-1.5103267326732674,1.0913606842484402,0.10859444687602192,0.0033354534653465343,0.006490907007810596,0.0006458693870966183,-2.597337813861386,2.7190519143868004,0.2705557776926534
R:A:ASP:290,9.4940099009901,1.5714579073937434,0.15636590607063397,-1.938762376237624,0.7994459576678389,0.07954784594425403,-13.990386138613859,2.0770318955065363,0.20667239812813518,3.241584158415842,1.453257660654893,0.14460454193091868,0.019906431683168316,0.015535307689925828,0.0015458208912831435,-3.173648023762376,3.087855965379603,0.3072531523564474
R:A:LYS:335,7.959247524752473,1.3973608571733642,0.13904260210312064,-1.3167920792079209,0.9218632631223137,0.0917288231095039,2.1814455445544554,1.7877328922492859,0.17788607139497067,-9.942039603960396,1.479621583510182,0.14722785030300264,0.0016574970297029703,0.0023712988063062266,0.00023595305013752492,-1.1164811168316833,2.8614198902873387,0.2847219207642489
R:A:LYS:337,8.458831683168318,1.595160242113563,0.1587243765247366,-2.1854950495049508,0.6173293591693035,0.0614265670981957,5.368702970297029,1.6264559749730807,0.16183841833374626,-12.269009900990097,1.7556367847447902,0.17469238933217557,0.005747738613861386,0.007047308594924091,0.0007012334142835974,-0.6212225584158416,2.9416493602646248,0.2927050514020724
R:A:ASN:338,8.052089108910891,1.3847027933457134,0.1377830776766642,-1.3176930693069309,0.8371300703187642,0.08329755530102738,-10.895841584158417,1.5153398414917474,0.15078194980911988,-0.33103960396039606,0.5392825964659838,0.053660623951665994,7.770297029702969e-05,0.0005833568219264002,5.804617329794743e-05,-4.492407445544554,2.2815059664396737,0.22701832862934587
R:A:LEU:340,8.089465346534656,1.4949690721265898,0.14875498249796765,-0.22885148514851483,1.0761082102232067,0.10707676898624,-12.157356435643564,1.611834098674804,0.16038348726300275,2.23509900990099,0.37176676926842334,0.03699217615062973,0.0,0.0,0.0,-2.061643564356436,2.4757142603919235,0.24634277614231812
R:A:ALA:350,7.878118811881189,1.276505104124076,0.12701700520963302,-1.5982673267326737,0.784381746625188,0.07804890092139308,-9.791188118811881,1.4715514470142337,0.1464248417086487,0.5293861386138613,0.41774309779494634,0.041566991825950014,0.0,0.0,0.0,-2.9819504950495053,2.141189613803178,0.2130563297025526
R:A:ASP:351,10.614425742574257,1.5016884466378542,0.14942358525133337,-1.493742574257426,0.7807207571827524,0.07768461885657411,-9.601257425742574,2.046745763299955,0.20365881533881866,2.0063168316831685,0.9455409240508814,0.09408483842961458,0.003726677227722772,0.005966187891237557,0.0005936578835561879,1.5294692514851491,2.819192179597,0.2805201065048174
L:B:MOL:504,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0

marioe911116

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Sep 2, 2022, 5:23:56 AM9/2/22

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for some reason, I don't see the Total Energy Decomposition in the DELTAS section of the output file... could you please send the files you are using to see if we can identify what's going wrong?

lee yx

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Sep 2, 2022, 10:05:05 AM9/2/22

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I'm very sorry, I couldn't upload the attachment , I pasted Total Energy Decomposition in the DELTAS section of the output file directly here.

Mario Sergio Valdes

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Sep 2, 2022, 11:52:10 AM9/2/22

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It seems that the electrostatic energy is being overestimated and in some cases the Polar Solvation. Is your system highly charged?
Interestingly, the internal energy is not 0, which should not happen in the Single Trajectory approximation. Are you using the Multiple Trajectory approximation?

lee yx

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Sep 2, 2022, 10:34:18 PM9/2/22

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Thank you very much for your reply.
My system is not highly charged, and I am using single Trajectory mode, I tried to run gmx_MMPBSA_test, and I got the same result that ele this item is high, why is that?

Mario Sergio Valdes

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Sep 6, 2022, 11:47:42 AM9/6/22

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Sorry for the late reply, I thought I had answered you. Can you send me your system for review?

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