FMODB ID: MM1ZZ
Calculation Name: 5RF9-A-Xray108
Preferred Name:
Target Type:
Ligand Name: 1-[(2~{s})-2-methylmorpholin-4-yl]-2-pyrazol-1-yl-ethanone
ligand 3-letter code: S7D
PDB ID: 5RF9
Chain ID: A
UniProt ID: P0DTD1
Base Structure: X-ray
Registration Date: 2020-04-16
Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHLSideSolv |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | Waters within average of the temperature factors of the main chain for receptor. |
Procedure | Auto-FMO protocol ver. 1.20200406 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 335 |
LigandResidueName | S7D |
LigandFragmentNumber | 335 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -4439687.464032 |
---|---|
FMO2-HF: Nuclear repulsion | 4315568.482654 |
FMO2-HF: Total energy | -124118.981378 |
FMO2-MP2: Total energy | -124468.453586 |
3D Structure
Ligand structure
S7D
Ligand Interaction
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-81.028 | -61.613 | 39.077 | -19.278 | -39.215 | 0.038 |
Interactive mode: IFIE and PIEDA for fragment #335(A:404:S7D )
Summations of interaction energy for
fragment #335(A:404:S7D )
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-81.028 | -61.613 | 39.077 | -19.278 | -39.215 | -0.038 |
Interaction energy analysis for fragmet #335(A:404:S7D )
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1 | A | 1 | SER | 0 | 0.008 | 0.003 | 24.807 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 2 | GLY | 0 | -0.070 | -0.029 | 25.493 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 3 | PHE | 0 | 0.004 | -0.006 | 21.549 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 4 | ARG | 1 | 0.948 | 0.959 | 21.708 | -0.474 | -0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | LYS | 1 | 0.892 | 0.952 | 21.101 | -0.379 | -0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | MET | 0 | -0.019 | 0.005 | 15.830 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | 0.019 | 0.023 | 15.296 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | 0.017 | -0.009 | 9.466 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | 0.006 | 0.000 | 9.253 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | 0.021 | -0.023 | 9.317 | 0.541 | 0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.037 | 0.035 | 6.678 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.840 | 0.901 | 1.914 | -45.924 | -43.840 | 12.001 | -4.895 | -9.190 | 0.062 |
13 | A | 13 | VAL | 0 | 0.056 | 0.031 | 4.354 | -1.923 | -1.821 | 0.000 | -0.006 | -0.096 | 0.000 |
14 | A | 14 | GLU | -1 | -0.822 | -0.895 | 7.707 | 0.607 | 0.607 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.060 | -0.017 | 5.325 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | CYS | 0 | -0.055 | -0.024 | 5.712 | -0.943 | -0.943 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | MET | 0 | -0.035 | 0.033 | 7.943 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | -0.010 | -0.009 | 11.456 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | -0.013 | -0.008 | 14.133 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | -0.023 | -0.027 | 17.889 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | 0.023 | 0.015 | 20.208 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | CYS | 0 | -0.050 | -0.011 | 23.933 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | -0.002 | 0.008 | 26.832 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | THR | 0 | 0.002 | -0.015 | 29.059 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | THR | 0 | -0.013 | 0.017 | 26.031 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | THR | 0 | -0.005 | -0.010 | 22.354 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.034 | -0.018 | 20.712 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASN | 0 | -0.065 | -0.036 | 16.321 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.023 | 0.006 | 15.883 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | 0.000 | -0.003 | 9.986 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TRP | 0 | -0.014 | -0.012 | 10.129 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | -0.010 | -0.006 | 7.438 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ASP | -1 | -0.785 | -0.882 | 7.845 | -2.310 | -2.310 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ASP | -1 | -0.864 | -0.906 | 9.487 | -1.098 | -1.098 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | VAL | 0 | 0.006 | 0.005 | 12.381 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | -0.006 | -0.008 | 12.920 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | TYR | 0 | 0.013 | 0.013 | 13.535 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | CYS | 0 | 0.015 | -0.002 | 16.398 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | 0.052 | 0.032 | 19.173 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ARG | 1 | 0.831 | 0.896 | 22.532 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | HIS | 0 | -0.034 | -0.045 | 25.348 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | VAL | 0 | 0.011 | 0.006 | 23.262 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | ILE | 0 | -0.067 | -0.048 | 25.877 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | CYS | 0 | -0.105 | -0.037 | 28.845 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | THR | 0 | 0.025 | -0.001 | 31.090 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | SER | 0 | 0.011 | -0.040 | 33.886 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLU | -1 | -0.891 | -0.932 | 34.703 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASP | -1 | -0.791 | -0.874 | 34.320 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | MET | 0 | -0.006 | 0.005 | 30.455 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | LEU | 0 | 0.000 | 0.025 | 34.553 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ASN | 0 | -0.102 | -0.057 | 37.798 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | PRO | 0 | 0.016 | 0.041 | 33.336 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ASN | 0 | -0.007 | -0.013 | 35.687 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | TYR | 0 | 0.025 | -0.039 | 29.628 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | GLU | -1 | -0.827 | -0.907 | 32.034 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ASP | -1 | -0.866 | -0.923 | 33.577 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LEU | 0 | -0.054 | -0.038 | 32.873 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | -0.010 | -0.012 | 27.350 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | -0.012 | 0.011 | 31.447 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ARG | 1 | 0.873 | 0.945 | 34.074 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.878 | 0.963 | 28.836 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | SER | 0 | 0.012 | -0.003 | 29.214 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASN | 0 | 0.022 | 0.013 | 24.349 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | HIS | 0 | 0.044 | 0.024 | 24.642 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASN | 0 | -0.020 | -0.011 | 26.667 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PHE | 0 | 0.009 | 0.007 | 22.524 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | 0.000 | 0.006 | 22.643 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | VAL | 0 | 0.007 | 0.021 | 16.256 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | -0.045 | -0.023 | 17.816 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.079 | 0.040 | 12.332 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | 0.025 | 0.013 | 14.078 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASN | 0 | -0.009 | -0.009 | 14.713 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | -0.017 | -0.002 | 14.397 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLN | 0 | 0.003 | 0.013 | 16.969 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | 0.022 | 0.014 | 13.057 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ARG | 1 | 0.928 | 0.969 | 17.267 | 0.573 | 0.573 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.028 | 0.020 | 18.695 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.060 | -0.045 | 18.601 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLY | 0 | -0.012 | -0.008 | 21.496 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | HIS | 1 | 0.882 | 0.945 | 21.455 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | SER | 0 | -0.020 | 0.004 | 22.274 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | MET | 0 | 0.019 | 0.025 | 23.490 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLN | 0 | 0.022 | 0.021 | 20.217 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | -0.029 | -0.015 | 23.362 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | CYS | 0 | -0.034 | -0.003 | 24.923 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | 0.025 | 0.025 | 19.733 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | -0.047 | -0.028 | 21.740 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LYS | 1 | 0.901 | 0.954 | 18.724 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | LEU | 0 | -0.010 | -0.023 | 18.293 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LYS | 1 | 0.847 | 0.921 | 16.512 | 0.829 | 0.829 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | VAL | 0 | 0.006 | -0.009 | 13.759 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASP | -1 | -0.876 | -0.941 | 16.044 | -0.792 | -0.792 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | THR | 0 | -0.038 | -0.017 | 10.806 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ALA | 0 | 0.043 | 0.007 | 8.781 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASN | 0 | -0.015 | -0.017 | 6.501 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PRO | 0 | 0.003 | 0.005 | 4.641 | -1.326 | -1.178 | 0.000 | -0.031 | -0.117 | 0.000 |
97 | A | 97 | LYS | 1 | 0.884 | 0.938 | 2.415 | -5.474 | -2.271 | 2.616 | -2.058 | -3.761 | -0.007 |
98 | A | 98 | THR | 0 | 0.035 | 0.022 | 2.455 | -5.007 | -2.624 | 1.761 | -1.163 | -2.980 | -0.027 |
99 | A | 99 | PRO | 0 | -0.041 | -0.006 | 2.231 | -10.723 | -6.249 | 5.326 | -3.700 | -6.100 | -0.008 |
100 | A | 100 | LYS | 1 | 0.845 | 0.893 | 1.772 | -5.825 | -6.733 | 10.360 | -1.737 | -7.715 | 0.010 |
101 | A | 101 | TYR | 0 | -0.057 | -0.054 | 3.396 | 0.663 | 1.528 | 0.015 | -0.311 | -0.570 | -0.004 |
102 | A | 102 | LYS | 1 | 0.968 | 0.976 | 6.123 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | PHE | 0 | 0.001 | 0.010 | 9.651 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | VAL | 0 | 0.006 | -0.002 | 12.420 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ARG | 1 | 0.838 | 0.903 | 14.928 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | -0.042 | -0.019 | 16.408 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLN | 0 | 0.053 | 0.017 | 19.002 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PRO | 0 | 0.019 | 0.009 | 21.902 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLY | 0 | 0.001 | -0.014 | 23.814 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLN | 0 | -0.063 | -0.027 | 18.145 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | -0.016 | -0.034 | 17.825 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PHE | 0 | 0.002 | 0.004 | 14.948 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | 0.000 | 0.006 | 13.217 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | 0.023 | 0.014 | 14.887 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LEU | 0 | -0.006 | 0.010 | 10.892 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | 0.057 | 0.051 | 14.872 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | CYS | 0 | -0.042 | -0.004 | 14.906 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | TYR | 0 | 0.061 | 0.025 | 17.606 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | 0.003 | 0.003 | 19.206 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLY | 0 | 0.032 | 0.013 | 15.831 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.067 | -0.021 | 14.452 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | PRO | 0 | 0.016 | -0.014 | 12.040 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.096 | -0.042 | 15.276 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLY | 0 | 0.032 | 0.003 | 17.416 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | VAL | 0 | -0.021 | -0.011 | 13.787 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | TYR | 0 | -0.004 | -0.006 | 16.605 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLN | 0 | 0.024 | 0.021 | 15.643 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | CYS | 0 | -0.028 | 0.001 | 18.886 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.031 | 0.014 | 19.787 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | MET | 0 | -0.019 | 0.024 | 21.400 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ARG | 1 | 0.725 | 0.812 | 23.016 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | 0.029 | 0.012 | 26.726 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASN | 0 | -0.030 | 0.022 | 28.928 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | PHE | 0 | 0.004 | -0.017 | 25.232 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | -0.031 | -0.017 | 26.753 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | -0.010 | -0.009 | 21.565 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LYS | 1 | 0.880 | 0.943 | 25.387 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | GLY | 0 | 0.017 | 0.002 | 24.119 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | SER | 0 | -0.029 | -0.025 | 23.533 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | PHE | 0 | -0.023 | -0.016 | 20.223 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | LEU | 0 | 0.055 | 0.044 | 24.733 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ASN | 0 | 0.062 | 0.027 | 25.404 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | GLY | 0 | 0.045 | 0.020 | 24.198 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | SER | 0 | -0.024 | -0.020 | 21.078 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | CYS | 0 | -0.033 | -0.003 | 20.406 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | GLY | 0 | 0.055 | 0.011 | 18.670 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | SER | 0 | -0.036 | -0.019 | 16.261 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | VAL | 0 | -0.044 | -0.031 | 12.258 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLY | 0 | -0.015 | -0.019 | 15.231 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PHE | 0 | -0.034 | -0.039 | 9.475 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ASN | 0 | 0.044 | 0.021 | 10.598 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ILE | 0 | -0.033 | -0.013 | 4.529 | 0.212 | 0.325 | 0.000 | -0.005 | -0.108 | 0.000 |
153 | A | 153 | ASP | -1 | -0.843 | -0.925 | 6.948 | 0.679 | 0.679 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | TYR | 0 | -0.031 | -0.027 | 6.458 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ASP | -1 | -0.795 | -0.884 | 2.373 | -8.115 | -5.015 | 3.778 | -2.805 | -4.072 | -0.040 |
156 | A | 156 | CYS | 0 | -0.046 | -0.018 | 2.918 | 0.141 | 0.905 | 0.669 | -0.385 | -1.048 | -0.007 |
157 | A | 157 | VAL | 0 | 0.005 | 0.009 | 3.498 | 0.418 | 0.863 | 0.007 | -0.051 | -0.402 | 0.000 |
158 | A | 158 | SER | 0 | -0.019 | -0.004 | 5.848 | -0.724 | -0.724 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | PHE | 0 | 0.053 | 0.013 | 7.664 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | CYS | 0 | 0.012 | 0.021 | 11.530 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | TYR | 0 | -0.010 | 0.022 | 15.088 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | MET | 0 | 0.010 | 0.034 | 16.242 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | HIS | 0 | 0.048 | 0.024 | 18.668 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | HIS | 0 | -0.023 | -0.006 | 21.549 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | MET | 0 | 0.004 | 0.012 | 24.622 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | GLU | -1 | -0.856 | -0.907 | 27.538 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | LEU | 0 | -0.023 | -0.007 | 29.938 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | PRO | 0 | 0.021 | -0.001 | 33.073 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | THR | 0 | -0.040 | -0.023 | 35.143 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | GLY | 0 | 0.018 | 0.016 | 32.645 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | VAL | 0 | -0.028 | 0.003 | 29.868 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | HIS | 0 | -0.029 | -0.032 | 25.631 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | ALA | 0 | 0.044 | 0.019 | 26.134 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | GLY | 0 | 0.017 | -0.004 | 22.761 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | THR | 0 | -0.036 | -0.008 | 20.316 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ASP | -1 | -0.717 | -0.842 | 18.038 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | LEU | 0 | -0.017 | -0.018 | 13.592 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLU | -1 | -0.976 | -0.977 | 16.832 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLY | 0 | -0.007 | -0.003 | 19.535 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ASN | 0 | -0.019 | -0.020 | 21.867 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | PHE | 0 | 0.059 | 0.013 | 22.945 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | TYR | 0 | -0.061 | -0.022 | 18.344 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLY | 0 | 0.043 | 0.011 | 25.018 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | PRO | 0 | -0.047 | -0.022 | 28.700 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | PHE | 0 | -0.032 | -0.005 | 28.518 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | VAL | 0 | 0.018 | 0.011 | 29.896 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ASP | -1 | -0.692 | -0.780 | 28.211 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | ARG | 1 | 0.888 | 0.936 | 30.357 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | GLN | 0 | 0.004 | 0.004 | 33.844 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | THR | 0 | -0.011 | -0.021 | 35.532 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | ALA | 0 | -0.009 | -0.010 | 36.985 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | GLN | 0 | 0.016 | 0.018 | 32.746 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | ALA | 0 | -0.003 | 0.002 | 35.944 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ALA | 0 | 0.009 | 0.006 | 32.984 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLY | 0 | 0.011 | 0.004 | 34.237 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | THR | 0 | 0.002 | -0.009 | 35.085 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASP | -1 | -0.816 | -0.884 | 30.618 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | THR | 0 | -0.021 | -0.036 | 32.569 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | THR | 0 | -0.013 | -0.007 | 30.879 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | ILE | 0 | -0.028 | -0.009 | 24.997 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | THR | 0 | 0.007 | -0.031 | 28.259 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | VAL | 0 | 0.016 | 0.004 | 25.305 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ASN | 0 | -0.015 | -0.023 | 22.927 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | VAL | 0 | 0.014 | 0.031 | 25.738 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | LEU | 0 | -0.014 | -0.011 | 28.931 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ALA | 0 | 0.027 | 0.025 | 23.817 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | TRP | 0 | 0.014 | 0.006 | 25.835 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | LEU | 0 | 0.006 | 0.001 | 26.741 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | TYR | 0 | -0.004 | -0.033 | 27.022 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ALA | 0 | 0.029 | 0.015 | 24.820 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | ALA | 0 | -0.011 | -0.005 | 26.402 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | VAL | 0 | 0.012 | 0.016 | 29.777 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | ILE | 0 | -0.004 | 0.001 | 25.200 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ASN | 0 | -0.050 | -0.032 | 25.190 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | GLY | 0 | -0.027 | -0.011 | 29.280 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | ASP | -1 | -0.818 | -0.894 | 32.146 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | ARG | 1 | 0.849 | 0.895 | 32.150 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | TRP | 0 | -0.027 | -0.018 | 36.295 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | PHE | 0 | 0.008 | 0.001 | 32.872 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | LEU | 0 | -0.019 | 0.001 | 34.908 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ASN | 0 | 0.002 | 0.011 | 38.745 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ARG | 1 | 0.921 | 0.951 | 41.574 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | PHE | 0 | -0.043 | -0.018 | 42.774 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | THR | 0 | 0.068 | 0.003 | 39.997 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | THR | 0 | -0.041 | -0.044 | 39.142 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | THR | 0 | 0.024 | 0.012 | 40.331 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | LEU | 0 | 0.082 | 0.034 | 34.289 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | ASN | 0 | -0.007 | -0.004 | 38.299 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | ASP | -1 | -0.825 | -0.880 | 41.329 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | PHE | 0 | 0.035 | 0.016 | 35.113 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | ASN | 0 | 0.031 | 0.002 | 36.148 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | LEU | 0 | -0.023 | 0.005 | 39.020 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | VAL | 0 | -0.012 | -0.008 | 40.724 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | ALA | 0 | 0.015 | -0.001 | 36.262 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | MET | 0 | 0.028 | 0.014 | 38.243 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | LYS | 1 | 0.877 | 0.960 | 39.874 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | TYR | 0 | -0.070 | -0.070 | 38.786 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | ASN | 0 | -0.034 | -0.006 | 37.057 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | TYR | 0 | 0.014 | 0.000 | 33.136 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | GLU | -1 | -0.856 | -0.890 | 29.792 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | PRO | 0 | -0.018 | 0.001 | 32.955 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | LEU | 0 | -0.017 | -0.006 | 30.286 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | THR | 0 | 0.037 | 0.002 | 30.054 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | GLN | 0 | -0.001 | -0.032 | 31.421 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | ASP | -1 | -0.863 | -0.924 | 27.149 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | HIS | 0 | -0.006 | 0.000 | 26.448 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | VAL | 0 | -0.023 | -0.009 | 27.541 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | ASP | -1 | -0.854 | -0.916 | 27.486 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | ILE | 0 | -0.027 | -0.006 | 22.149 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | LEU | 0 | -0.033 | -0.014 | 23.959 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | GLY | 0 | 0.040 | 0.035 | 26.421 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | PRO | 0 | -0.020 | -0.024 | 22.586 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | LEU | 0 | 0.019 | 0.018 | 22.934 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | SER | 0 | -0.035 | -0.019 | 26.319 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | ALA | 0 | -0.033 | -0.020 | 27.777 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | GLN | 0 | -0.033 | -0.009 | 24.360 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | THR | 0 | -0.064 | -0.060 | 28.292 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | GLY | 0 | 0.020 | 0.024 | 31.011 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | ILE | 0 | -0.025 | 0.002 | 32.759 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | ALA | 0 | 0.079 | 0.069 | 32.892 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | VAL | 0 | 0.050 | 0.020 | 30.460 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | LEU | 0 | -0.006 | -0.010 | 33.133 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | ASP | -1 | -0.790 | -0.876 | 36.591 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 264 | MET | 0 | -0.017 | 0.016 | 31.212 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 265 | CYS | 0 | -0.067 | -0.040 | 34.246 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 266 | ALA | 0 | 0.019 | 0.022 | 36.032 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 267 | SER | 0 | -0.005 | -0.011 | 36.597 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 268 | LEU | 0 | -0.005 | -0.001 | 32.968 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 269 | LYS | 1 | 0.851 | 0.929 | 36.697 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 270 | GLU | -1 | -0.847 | -0.942 | 39.905 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 271 | LEU | 0 | 0.000 | 0.012 | 36.059 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 272 | LEU | 0 | -0.050 | -0.006 | 36.572 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 273 | GLN | 0 | -0.064 | -0.021 | 40.202 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 274 | ASN | 0 | -0.080 | -0.052 | 43.297 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 275 | GLY | 0 | 0.036 | 0.033 | 41.422 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 276 | MET | 0 | -0.023 | -0.017 | 35.455 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 277 | ASN | 0 | -0.107 | -0.053 | 40.766 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 278 | GLY | 0 | 0.006 | 0.007 | 42.331 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 279 | ARG | 1 | 0.883 | 0.959 | 39.771 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 280 | THR | 0 | 0.001 | -0.011 | 35.047 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 281 | ILE | 0 | -0.001 | 0.015 | 31.459 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 282 | LEU | 0 | -0.016 | -0.009 | 27.035 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 283 | GLY | 0 | -0.043 | -0.012 | 29.803 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 284 | SER | 0 | -0.015 | -0.017 | 30.574 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 285 | ALA | 0 | 0.019 | -0.001 | 32.671 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 286 | LEU | 0 | -0.049 | -0.014 | 31.344 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 287 | LEU | 0 | -0.010 | -0.025 | 32.294 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 288 | GLU | -1 | -0.787 | -0.862 | 26.895 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 289 | ASP | -1 | -0.715 | -0.810 | 26.961 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 290 | GLU | -1 | -0.783 | -0.877 | 22.702 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 291 | PHE | 0 | -0.037 | -0.013 | 20.622 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 292 | THR | 0 | 0.041 | 0.028 | 18.159 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 293 | PRO | 0 | 0.041 | -0.007 | 20.752 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 294 | PHE | 0 | 0.012 | 0.012 | 16.093 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 295 | ASP | -1 | -0.740 | -0.815 | 16.484 | 0.652 | 0.652 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 296 | VAL | 0 | -0.018 | -0.003 | 17.656 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 297 | VAL | 0 | 0.058 | 0.032 | 17.944 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 298 | ARG | 1 | 0.897 | 0.971 | 11.729 | -0.834 | -0.834 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 299 | GLN | 0 | -0.005 | -0.023 | 16.004 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 300 | CYS | 0 | -0.083 | -0.043 | 17.964 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 301 | SER | 0 | -0.082 | -0.058 | 17.238 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 302 | GLY | 0 | -0.020 | 0.003 | 16.193 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 303 | VAL | 0 | -0.078 | -0.044 | 10.375 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 304 | THR | -1 | -0.954 | -0.965 | 7.524 | 1.806 | 1.806 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 537 | HOH | 0 | -0.008 | -0.030 | 13.407 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 546 | HOH | 0 | -0.044 | -0.033 | 40.871 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 551 | HOH | 0 | -0.029 | -0.034 | 2.222 | -0.469 | 0.404 | 1.304 | -0.917 | -1.261 | -0.008 |
308 | A | 579 | HOH | 0 | -0.060 | -0.050 | 32.198 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 582 | HOH | 0 | -0.020 | -0.027 | 20.582 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 587 | HOH | 0 | -0.037 | -0.041 | 24.463 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 593 | HOH | 0 | -0.004 | -0.008 | 17.758 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 594 | HOH | 0 | -0.013 | -0.017 | 31.823 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 596 | HOH | 0 | -0.003 | -0.003 | 22.027 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 598 | HOH | 0 | -0.007 | 0.003 | 43.563 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 602 | HOH | 0 | -0.026 | -0.041 | 18.783 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 608 | HOH | 0 | 0.007 | 0.005 | 2.672 | 3.243 | 4.047 | 0.125 | -0.385 | -0.544 | -0.001 |
317 | A | 609 | HOH | 0 | -0.026 | -0.033 | 14.616 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 612 | HOH | 0 | -0.035 | -0.031 | 27.116 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 615 | HOH | 0 | -0.043 | -0.043 | 25.584 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 627 | HOH | 0 | -0.015 | -0.025 | 25.953 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 630 | HOH | 0 | -0.020 | -0.046 | 25.505 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 644 | HOH | 0 | -0.012 | -0.007 | 24.560 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 656 | HOH | 0 | 0.002 | -0.005 | 29.491 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 659 | HOH | 0 | 0.001 | -0.006 | 21.280 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 664 | HOH | 0 | 0.004 | -0.007 | 27.364 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 665 | HOH | 0 | -0.008 | -0.048 | 29.228 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 667 | HOH | 0 | -0.022 | -0.018 | 39.862 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 673 | HOH | 0 | -0.009 | -0.010 | 17.671 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 700 | HOH | 0 | -0.021 | -0.017 | 7.386 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 708 | HOH | 0 | 0.011 | -0.003 | 35.499 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 725 | HOH | 0 | 0.008 | -0.001 | 29.373 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 742 | HOH | 0 | 0.047 | 0.029 | 32.887 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 793 | HOH | 0 | 0.018 | 0.015 | 2.321 | 0.064 | 1.029 | 1.115 | -0.829 | -1.251 | -0.008 |
334 | A | 831 | HOH | 0 | 0.013 | 0.008 | 34.771 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |