
FMODB ID: V2LZ1
Calculation Name: 5R80-A-Xray170
Preferred Name:
Target Type:
Ligand Name: methyl 4-sulfamoylbenzoate
ligand 3-letter code: RZG
PDB ID: 5R80
Chain ID: A
UniProt ID: P0DTD1
Base Structure: X-ray
Registration Date: 2020-11-02
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.
Apendix: None
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | Waters within average of the temperature factors of receptor. |
Procedure | Auto-FMO protocol ver. 1.20200406 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 365 |
LigandResidueName | RZG |
LigandFragmentNumber | 365 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -4574906.171721 |
---|---|
FMO2-HF: Nuclear repulsion | 4448148.969221 |
FMO2-HF: Total energy | -126757.202499 |
FMO2-MP2: Total energy | -127112.555405 |
3D Structure
Ligand structure
RZG

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. |
-63.831 | -42.317 | 31.209 | -13.137 | -39.584 | 0.032 |
Interactive mode: IFIE and PIEDA for fragment #365(A:404:RZG )
Summations of interaction energy for
fragment #365(A:404:RZG )
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. |
-63.831 | -42.317 | 31.209 | -13.137 | -39.584 | -0.032 |
Interaction energy analysis for fragmet #365(A:404:RZG )
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 | 0.037 | 0.008 | 39.465 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
2 | A | 2 | GLY | 0 | -0.074 | -0.019 | 36.368 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
3 | A | 3 | PHE | 0 | 0.022 | -0.002 | 30.086 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
4 | A | 4 | ARG | 1 | 0.935 | 0.950 | 28.354 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | LYS | 1 | 0.909 | 0.966 | 22.179 | 0.491 | 0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | MET | 0 | -0.014 | 0.013 | 26.029 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ALA | 0 | 0.020 | 0.021 | 23.636 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | PHE | 0 | -0.008 | -0.018 | 25.365 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | PRO | 0 | 0.028 | 0.007 | 26.517 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | SER | 0 | -0.003 | -0.051 | 23.950 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.047 | 0.040 | 25.085 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | LYS | 1 | 0.923 | 0.952 | 26.767 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | VAL | 0 | 0.038 | 0.035 | 20.623 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.768 | -0.861 | 22.154 | -0.546 | -0.546 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | GLY | 0 | -0.067 | -0.017 | 23.220 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | CYS | 0 | -0.033 | -0.009 | 21.146 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | MET | 0 | -0.057 | 0.003 | 15.889 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | VAL | 0 | -0.021 | -0.014 | 16.950 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLN | 0 | -0.007 | -0.001 | 15.699 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | VAL | 0 | -0.012 | -0.016 | 12.574 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | THR | 0 | 0.006 | -0.010 | 12.850 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | CYS | 0 | -0.043 | -0.009 | 10.682 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | GLY | 0 | -0.023 | -0.009 | 11.389 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | THR | 0 | -0.012 | -0.016 | 12.066 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | THR | 0 | -0.001 | 0.024 | 6.929 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | THR | 0 | 0.011 | 0.027 | 10.222 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | LEU | 0 | -0.071 | -0.031 | 6.970 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | ASN | 0 | -0.033 | -0.014 | 11.085 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.024 | 0.004 | 12.069 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | LEU | 0 | 0.000 | 0.000 | 14.607 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | TRP | 0 | -0.031 | -0.017 | 17.335 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | LEU | 0 | 0.002 | 0.007 | 20.333 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | ASP | -1 | -0.791 | -0.886 | 22.844 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ASP | -1 | -0.858 | -0.881 | 24.678 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | VAL | 0 | -0.004 | 0.007 | 18.733 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | VAL | 0 | -0.003 | -0.008 | 15.740 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | TYR | 0 | -0.032 | -0.049 | 14.733 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | CYS | 0 | 0.018 | 0.002 | 10.110 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | PRO | 0 | 0.046 | 0.029 | 6.185 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | ARG | 1 | 0.816 | 0.869 | 6.027 | 0.719 | 0.719 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | HIS | 0 | -0.058 | -0.047 | 2.441 | -2.299 | -1.347 | 2.598 | -1.202 | -2.348 | -0.009 |
42 | A | 42 | VAL | 0 | 0.014 | 0.003 | 4.370 | -0.197 | -0.124 | 0.000 | -0.023 | -0.050 | 0.000 |
43 | A | 43 | ILE | 0 | -0.058 | -0.046 | 7.230 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | CYS | 0 | -0.087 | -0.018 | 2.381 | 0.290 | 0.567 | 0.553 | -0.164 | -0.666 | 0.002 |
45 | A | 45 | THR | 0 | 0.006 | 0.000 | 5.638 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | SER | 0 | -0.001 | -0.021 | 6.622 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | GLU | -1 | -0.936 | -0.971 | 6.939 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASP | -1 | -0.820 | -0.898 | 5.929 | -0.489 | -0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | MET | 0 | -0.046 | -0.023 | 2.134 | -2.385 | -0.731 | 2.040 | -0.745 | -2.948 | 0.000 |
50 | A | 50 | LEU | 0 | 0.035 | 0.041 | 4.287 | 0.928 | 1.163 | 0.001 | -0.022 | -0.213 | 0.000 |
51 | A | 51 | ASN | 0 | -0.048 | -0.041 | 6.951 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | PRO | 0 | 0.023 | 0.050 | 3.445 | -0.220 | 0.029 | 0.011 | -0.043 | -0.218 | 0.000 |
53 | A | 53 | ASN | 0 | 0.043 | 0.020 | 6.786 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | TYR | 0 | 0.005 | -0.059 | 2.433 | -1.697 | -0.792 | 0.611 | -0.492 | -1.024 | -0.003 |
55 | A | 55 | GLU | -1 | -0.897 | -0.953 | 8.956 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | ASP | -1 | -0.909 | -0.956 | 12.579 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 57 | LEU | 0 | -0.086 | -0.051 | 7.403 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 58 | LEU | 0 | -0.007 | -0.004 | 11.403 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 59 | ILE | 0 | -0.001 | 0.050 | 13.007 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | ARG | 1 | 0.885 | 0.951 | 14.283 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | LYS | 1 | 0.907 | 0.976 | 11.401 | 0.775 | 0.775 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | SER | 0 | 0.004 | -0.010 | 15.769 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | ASN | 0 | 0.023 | 0.009 | 18.015 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | HIS | 0 | 0.057 | 0.083 | 19.385 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | ASN | 0 | -0.042 | -0.018 | 15.760 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PHE | 0 | 0.019 | 0.010 | 11.960 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | LEU | 0 | 0.011 | 0.020 | 16.320 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | VAL | 0 | 0.058 | 0.035 | 16.853 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | GLN | 0 | 0.003 | 0.011 | 18.786 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ALA | 0 | 0.068 | 0.030 | 20.024 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | GLY | 0 | 0.028 | 0.013 | 22.586 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | ASN | 0 | -0.043 | -0.037 | 23.481 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | VAL | 0 | 0.007 | 0.015 | 25.438 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | GLN | 0 | -0.039 | -0.020 | 21.178 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | LEU | 0 | 0.004 | 0.007 | 21.305 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | ARG | 1 | 0.928 | 0.984 | 22.693 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | VAL | 0 | 0.024 | 0.018 | 18.901 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.080 | -0.055 | 22.040 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | GLY | 0 | -0.021 | -0.011 | 21.796 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | HIS | 1 | 0.829 | 0.893 | 15.957 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | SER | 0 | -0.035 | -0.016 | 16.675 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | MET | 0 | -0.001 | 0.032 | 10.644 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLN | 0 | 0.052 | 0.042 | 13.553 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | ASN | 0 | -0.018 | -0.001 | 12.433 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | CYS | 0 | 0.009 | 0.012 | 7.402 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | VAL | 0 | 0.009 | 0.014 | 8.298 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | LEU | 0 | -0.033 | -0.018 | 10.203 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | LYS | 1 | 0.904 | 0.962 | 12.565 | 0.446 | 0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | LEU | 0 | -0.011 | -0.020 | 14.402 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LYS | 1 | 0.925 | 0.984 | 17.816 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | VAL | 0 | 0.009 | -0.001 | 20.830 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | ASP | -1 | -0.875 | -0.950 | 23.403 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | THR | 0 | -0.017 | -0.007 | 26.192 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | ALA | 0 | 0.027 | -0.009 | 25.827 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ASN | 0 | -0.018 | -0.029 | 23.556 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | PRO | 0 | 0.005 | 0.027 | 26.458 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | LYS | 1 | 0.916 | 0.961 | 27.100 | 0.421 | 0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | THR | 0 | 0.012 | 0.022 | 25.693 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | PRO | 0 | -0.049 | -0.004 | 25.458 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | LYS | 1 | 0.937 | 0.963 | 27.683 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | TYR | 0 | -0.026 | -0.027 | 23.108 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.964 | 0.976 | 24.866 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | PHE | 0 | -0.018 | -0.007 | 19.449 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | VAL | 0 | -0.018 | -0.020 | 21.038 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | ARG | 1 | 0.839 | 0.898 | 14.638 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | ILE | 0 | -0.066 | -0.032 | 18.226 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | GLN | 0 | 0.032 | 0.007 | 19.810 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | PRO | 0 | 0.036 | 0.005 | 19.104 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | GLY | 0 | 0.041 | 0.016 | 20.425 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | GLN | 0 | -0.029 | -0.013 | 22.193 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | THR | 0 | -0.025 | -0.030 | 21.406 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PHE | 0 | -0.027 | -0.008 | 16.146 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | SER | 0 | 0.023 | 0.024 | 20.770 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | VAL | 0 | 0.013 | 0.020 | 15.212 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | LEU | 0 | 0.008 | 0.019 | 18.576 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | ALA | 0 | 0.041 | 0.049 | 15.594 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | CYS | 0 | -0.040 | 0.006 | 15.684 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | TYR | 0 | 0.018 | 0.011 | 12.609 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | -0.003 | -0.014 | 14.960 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | GLY | 0 | 0.015 | 0.008 | 15.991 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | SER | 0 | -0.051 | -0.026 | 17.717 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | PRO | 0 | 0.010 | -0.022 | 19.344 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | SER | 0 | -0.043 | -0.019 | 18.331 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | GLY | 0 | 0.001 | -0.004 | 19.897 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | VAL | 0 | -0.015 | -0.005 | 20.009 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | TYR | 0 | 0.002 | 0.005 | 13.937 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLN | 0 | -0.025 | -0.008 | 20.316 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | CYS | 0 | -0.014 | 0.010 | 16.169 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 129 | ALA | 0 | 0.001 | -0.009 | 18.122 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | MET | 0 | -0.018 | 0.027 | 14.606 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ARG | 1 | 0.730 | 0.844 | 15.215 | 0.584 | 0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | 0.030 | 0.012 | 17.325 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | ASN | 0 | -0.032 | 0.012 | 13.880 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | PHE | 0 | -0.017 | -0.028 | 13.478 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | THR | 0 | -0.036 | -0.016 | 10.100 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | ILE | 0 | 0.017 | 0.000 | 11.544 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | LYS | 1 | 0.911 | 0.951 | 11.362 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | GLY | 0 | 0.025 | 0.009 | 11.399 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | SER | 0 | -0.064 | -0.040 | 12.122 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | PHE | 0 | 0.018 | -0.003 | 8.962 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | LEU | 0 | 0.044 | 0.034 | 8.871 | -0.410 | -0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | ASN | 0 | 0.050 | 0.000 | 7.324 | -0.711 | -0.711 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | GLY | 0 | 0.043 | 0.025 | 9.436 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | SER | 0 | 0.030 | 0.039 | 10.116 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | CYS | 0 | -0.023 | 0.002 | 6.550 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | GLY | 0 | 0.041 | 0.007 | 9.023 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | SER | 0 | -0.023 | -0.013 | 11.060 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | VAL | 0 | -0.013 | -0.014 | 13.193 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | GLY | 0 | -0.025 | -0.033 | 15.842 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PHE | 0 | -0.028 | -0.038 | 17.986 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | ASN | 0 | 0.034 | 0.005 | 21.468 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ILE | 0 | -0.038 | -0.010 | 24.927 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ASP | -1 | -0.939 | -0.952 | 28.179 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | TYR | 0 | 0.077 | 0.032 | 31.264 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | ASP | -1 | -0.905 | -0.963 | 32.322 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | CYS | 0 | -0.066 | -0.029 | 28.160 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | VAL | 0 | -0.018 | -0.015 | 23.373 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | SER | 0 | -0.031 | -0.011 | 24.231 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | PHE | 0 | 0.033 | 0.004 | 18.826 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | CYS | 0 | 0.035 | 0.020 | 18.301 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | TYR | 0 | -0.062 | 0.010 | 10.819 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | MET | 0 | 0.023 | 0.056 | 10.273 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | HIS | 0 | 0.038 | 0.021 | 7.551 | 0.664 | 0.664 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | HIS | 0 | -0.018 | 0.001 | 4.929 | -0.056 | 0.095 | 0.000 | -0.003 | -0.147 | 0.000 |
165 | A | 165 | MET | 0 | -0.021 | 0.013 | 2.915 | -3.330 | -1.424 | 2.625 | -1.157 | -3.374 | 0.002 |
166 | A | 166 | GLU | -1 | -0.866 | -0.931 | 2.892 | -4.776 | -3.658 | 0.041 | -0.223 | -0.936 | 0.000 |
167 | A | 167 | LEU | 0 | -0.015 | -0.010 | 1.997 | -18.123 | -16.105 | 4.818 | -3.508 | -3.328 | -0.049 |
168 | A | 168 | PRO | 0 | 0.004 | -0.005 | 2.592 | -5.821 | -3.593 | 1.532 | -1.050 | -2.709 | 0.014 |
169 | A | 169 | THR | 0 | -0.033 | -0.020 | 4.183 | -0.893 | -0.686 | 0.008 | -0.069 | -0.146 | 0.000 |
170 | A | 170 | GLY | 0 | 0.023 | 0.018 | 5.611 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | VAL | 0 | -0.037 | -0.002 | 6.839 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | HIS | 0 | -0.044 | -0.008 | 6.349 | -0.959 | -0.959 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | ALA | 0 | 0.045 | 0.018 | 6.363 | 0.721 | 0.721 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | GLY | 0 | 0.034 | -0.007 | 7.852 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | THR | 0 | -0.043 | -0.027 | 8.782 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | ASP | -1 | -0.706 | -0.844 | 11.368 | -0.560 | -0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | LEU | 0 | 0.005 | 0.003 | 13.827 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLU | -1 | -0.979 | -0.967 | 15.954 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLY | 0 | 0.005 | -0.001 | 11.984 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ASN | 0 | 0.005 | 0.002 | 11.327 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | PHE | 0 | 0.057 | 0.008 | 5.059 | -0.161 | -0.063 | 0.000 | -0.001 | -0.097 | 0.000 |
182 | A | 182 | TYR | 0 | -0.063 | -0.014 | 10.866 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | GLY | 0 | 0.055 | 0.015 | 11.079 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | PRO | 0 | -0.063 | -0.031 | 10.794 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | PHE | 0 | -0.019 | -0.001 | 6.336 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | VAL | 0 | 0.023 | 0.015 | 5.306 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | ASP | -1 | -0.671 | -0.772 | 2.606 | -3.700 | -1.982 | 1.198 | -0.919 | -1.997 | 0.007 |
188 | A | 188 | ARG | 1 | 0.879 | 0.934 | 2.432 | -8.383 | -6.389 | 4.177 | -1.305 | -4.867 | -0.014 |
189 | A | 189 | GLN | 0 | -0.011 | 0.000 | 2.418 | -15.554 | -10.715 | 10.632 | -4.152 | -11.319 | 0.015 |
190 | A | 190 | THR | 0 | -0.023 | -0.022 | 3.380 | 2.304 | 0.919 | 0.138 | 2.677 | -1.430 | 0.003 |
191 | A | 191 | ALA | 0 | 0.008 | -0.002 | 3.987 | 1.223 | 1.756 | 0.003 | -0.068 | -0.468 | 0.000 |
192 | A | 192 | GLN | 0 | 0.012 | 0.006 | 3.256 | -1.853 | -1.237 | 0.026 | -0.143 | -0.500 | -0.001 |
193 | A | 193 | ALA | 0 | 0.006 | 0.011 | 6.386 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | ALA | 0 | 0.027 | 0.014 | 9.138 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | GLY | 0 | 0.003 | 0.000 | 11.085 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | THR | 0 | 0.014 | -0.010 | 14.821 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | ASP | -1 | -0.840 | -0.908 | 15.846 | -0.509 | -0.509 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | THR | 0 | -0.055 | -0.084 | 17.790 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | THR | 0 | -0.006 | -0.003 | 20.886 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | ILE | 0 | -0.038 | -0.014 | 21.053 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | THR | 0 | 0.005 | -0.037 | 24.869 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | VAL | 0 | 0.031 | 0.007 | 28.127 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | ASN | 0 | 0.019 | 0.018 | 24.380 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | VAL | 0 | -0.011 | 0.017 | 27.045 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | LEU | 0 | -0.009 | -0.007 | 29.204 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | ALA | 0 | 0.023 | 0.018 | 30.738 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | TRP | 0 | -0.034 | -0.018 | 29.491 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | LEU | 0 | 0.006 | 0.001 | 31.588 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | TYR | 0 | -0.015 | -0.032 | 34.491 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | ALA | 0 | 0.036 | 0.010 | 33.470 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | ALA | 0 | 0.003 | 0.020 | 34.615 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | VAL | 0 | -0.005 | -0.001 | 36.269 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | ILE | 0 | -0.055 | -0.033 | 37.858 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | ASN | 0 | -0.073 | -0.062 | 36.650 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | GLY | 0 | -0.021 | -0.009 | 39.472 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | ASP | -1 | -0.829 | -0.899 | 36.343 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | ARG | 1 | 0.924 | 0.955 | 38.890 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | TRP | 0 | -0.056 | -0.029 | 35.389 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | PHE | 0 | 0.001 | -0.002 | 37.076 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | LEU | 0 | -0.009 | 0.005 | 39.538 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | ASN | 0 | 0.005 | 0.014 | 40.934 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | ARG | 1 | 0.915 | 0.946 | 43.876 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | PHE | 0 | -0.044 | -0.019 | 42.750 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | THR | 0 | 0.071 | 0.012 | 43.349 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | THR | 0 | -0.051 | -0.089 | 39.181 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | THR | 0 | 0.024 | 0.026 | 41.456 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | LEU | 0 | 0.076 | 0.035 | 36.127 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | ASN | 0 | -0.004 | -0.005 | 36.840 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | ASP | -1 | -0.810 | -0.828 | 37.512 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | PHE | 0 | 0.027 | 0.008 | 32.319 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | ASN | 0 | 0.037 | -0.002 | 33.127 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | LEU | 0 | -0.035 | 0.000 | 32.721 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | VAL | 0 | -0.008 | -0.003 | 33.322 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | ALA | 0 | 0.004 | -0.011 | 29.926 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | MET | 0 | 0.016 | 0.009 | 28.829 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | LYS | 1 | 0.903 | 0.965 | 28.174 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | TYR | 0 | -0.032 | -0.025 | 27.925 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | ASN | 0 | -0.012 | 0.003 | 23.066 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | TYR | 0 | 0.018 | 0.034 | 24.294 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | GLU | -1 | -0.861 | -0.864 | 22.846 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 241 | PRO | 0 | 0.000 | 0.018 | 26.414 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 242 | LEU | 0 | 0.004 | -0.001 | 29.498 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 243 | THR | 0 | 0.051 | 0.016 | 31.196 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 244 | GLN | 0 | 0.004 | -0.030 | 33.898 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 245 | ASP | -1 | -0.824 | -0.896 | 32.949 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 246 | HIS | 0 | -0.028 | -0.003 | 28.453 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 247 | VAL | 0 | -0.016 | -0.012 | 33.435 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 248 | ASP | -1 | -0.856 | -0.921 | 36.888 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 249 | ILE | 0 | -0.024 | -0.018 | 31.382 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 250 | LEU | 0 | -0.033 | -0.015 | 33.377 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 251 | GLY | 0 | 0.032 | 0.029 | 36.730 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 252 | PRO | 0 | -0.019 | -0.023 | 38.222 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 253 | LEU | 0 | 0.032 | 0.030 | 34.786 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 254 | SER | 0 | -0.032 | -0.007 | 39.395 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 255 | ALA | 0 | -0.025 | -0.013 | 41.695 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 256 | GLN | 0 | -0.036 | -0.014 | 40.931 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 257 | THR | 0 | -0.072 | -0.052 | 40.447 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 258 | GLY | 0 | 0.020 | 0.019 | 43.737 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 259 | ILE | 0 | -0.029 | -0.001 | 41.742 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 260 | ALA | 0 | 0.087 | 0.050 | 42.282 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 261 | VAL | 0 | 0.042 | 0.012 | 37.431 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 262 | LEU | 0 | -0.027 | -0.015 | 39.027 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 263 | ASP | -1 | -0.789 | -0.883 | 40.809 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 264 | MET | 0 | -0.019 | 0.023 | 36.579 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 265 | CYS | 0 | -0.057 | -0.037 | 36.254 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 266 | ALA | 0 | 0.008 | 0.013 | 36.968 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 267 | SER | 0 | -0.003 | -0.009 | 38.525 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 268 | LEU | 0 | -0.020 | -0.006 | 30.983 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 269 | LYS | 1 | 0.875 | 0.920 | 34.331 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 270 | GLU | -1 | -0.916 | -0.972 | 35.861 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 271 | LEU | 0 | -0.027 | -0.006 | 33.365 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 272 | LEU | 0 | -0.066 | -0.025 | 29.688 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 273 | GLN | 0 | -0.093 | -0.040 | 32.630 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 274 | ASN | 0 | -0.033 | -0.016 | 35.425 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 275 | GLY | 0 | 0.005 | 0.016 | 32.703 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 276 | MET | 0 | -0.013 | -0.002 | 31.184 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 277 | ASN | 0 | -0.049 | -0.031 | 34.339 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 278 | GLY | 0 | -0.002 | 0.001 | 34.282 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 279 | ARG | 1 | 0.887 | 0.966 | 35.301 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 280 | THR | 0 | -0.016 | -0.018 | 32.472 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 281 | ILE | 0 | -0.008 | 0.001 | 32.431 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 282 | LEU | 0 | 0.014 | 0.011 | 31.728 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 283 | GLY | 0 | -0.019 | 0.005 | 31.156 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 284 | SER | 0 | -0.054 | -0.047 | 26.736 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 285 | ALA | 0 | 0.018 | -0.008 | 28.343 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 286 | LEU | 0 | -0.033 | -0.011 | 23.178 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 287 | LEU | 0 | -0.005 | -0.010 | 27.322 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 288 | GLU | -1 | -0.751 | -0.807 | 24.365 | -0.384 | -0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 289 | ASP | -1 | -0.736 | -0.838 | 22.202 | -0.347 | -0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 290 | GLU | -1 | -0.814 | -0.901 | 18.489 | -0.694 | -0.694 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 291 | PHE | 0 | -0.024 | -0.005 | 23.347 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 292 | THR | 0 | 0.010 | 0.040 | 26.082 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 293 | PRO | 0 | 0.059 | 0.004 | 28.391 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 294 | PHE | 0 | 0.024 | 0.019 | 30.247 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 295 | ASP | -1 | -0.733 | -0.825 | 26.804 | -0.381 | -0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 296 | VAL | 0 | -0.011 | 0.000 | 30.447 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 297 | VAL | 0 | 0.016 | 0.006 | 33.048 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 298 | ARG | 1 | 0.920 | 0.956 | 29.178 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 299 | GLN | 0 | 0.028 | -0.006 | 30.156 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 300 | CYS | 0 | -0.097 | -0.048 | 34.252 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 301 | SER | 0 | -0.056 | -0.022 | 37.439 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 302 | GLY | 0 | 0.001 | 0.010 | 37.591 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 303 | VAL | 0 | -0.057 | -0.027 | 35.101 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 304 | THR | -1 | -0.949 | -0.964 | 35.075 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 510 | HOH | 0 | -0.022 | -0.051 | 16.178 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 522 | HOH | 0 | -0.010 | -0.040 | 17.366 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 524 | HOH | 0 | -0.067 | -0.076 | 26.654 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 525 | HOH | 0 | -0.010 | -0.040 | 23.244 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 533 | HOH | 0 | 0.014 | -0.039 | 22.739 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 535 | HOH | 0 | -0.017 | -0.017 | 12.917 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 540 | HOH | 0 | -0.058 | -0.052 | 26.182 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 544 | HOH | 0 | -0.019 | -0.020 | 21.247 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 548 | HOH | 0 | -0.041 | -0.054 | 17.049 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 549 | HOH | 0 | -0.035 | -0.041 | 27.382 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 552 | HOH | 0 | 0.006 | 0.023 | 22.432 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 554 | HOH | 0 | -0.069 | -0.068 | 26.324 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 555 | HOH | 0 | -0.032 | -0.039 | 29.199 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 563 | HOH | 0 | -0.032 | -0.034 | 11.555 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 565 | HOH | 0 | -0.035 | -0.033 | 13.423 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 574 | HOH | 0 | -0.029 | -0.032 | 21.235 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 575 | HOH | 0 | 0.023 | -0.006 | 26.011 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 585 | HOH | 0 | -0.025 | -0.028 | 16.321 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 586 | HOH | 0 | -0.017 | -0.031 | 26.228 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 592 | HOH | 0 | -0.052 | -0.051 | 44.323 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 594 | HOH | 0 | -0.016 | -0.024 | 10.543 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 609 | HOH | 0 | -0.025 | -0.022 | 25.262 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 610 | HOH | 0 | -0.004 | -0.010 | 28.852 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 611 | HOH | 0 | 0.019 | -0.013 | 9.203 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 620 | HOH | 0 | -0.038 | -0.046 | 4.766 | -0.428 | -0.392 | 0.000 | -0.003 | -0.032 | 0.000 |
330 | A | 628 | HOH | 0 | -0.016 | -0.035 | 27.218 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 629 | HOH | 0 | 0.006 | 0.018 | 19.961 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 631 | HOH | 0 | -0.014 | -0.022 | 24.914 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 633 | HOH | 0 | -0.023 | -0.034 | 16.778 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 637 | HOH | 0 | -0.011 | -0.027 | 22.157 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 639 | HOH | 0 | -0.028 | -0.026 | 34.726 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 642 | HOH | 0 | -0.026 | -0.019 | 44.497 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 643 | HOH | 0 | 0.028 | 0.028 | 24.948 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 649 | HOH | 0 | 0.001 | 0.011 | 28.810 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 657 | HOH | 0 | 0.035 | 0.025 | 24.525 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 659 | HOH | 0 | -0.004 | 0.001 | 45.157 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 663 | HOH | 0 | 0.012 | 0.008 | 42.213 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 664 | HOH | 0 | 0.010 | 0.010 | 10.356 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 666 | HOH | 0 | -0.043 | -0.023 | 27.938 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 667 | HOH | 0 | -0.006 | -0.013 | 4.475 | 0.077 | 0.110 | 0.000 | -0.006 | -0.027 | 0.000 |
345 | A | 673 | HOH | 0 | 0.041 | 0.023 | 9.622 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 675 | HOH | 0 | -0.030 | -0.018 | 40.070 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 676 | HOH | 0 | 0.030 | 0.019 | 3.153 | -1.996 | -0.937 | 0.197 | -0.516 | -0.740 | 0.001 |
348 | A | 681 | HOH | 0 | -0.022 | -0.013 | 26.321 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 686 | HOH | 0 | 0.019 | 0.012 | 21.476 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 690 | HOH | 0 | 0.031 | 0.020 | 23.173 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 692 | HOH | 0 | 0.029 | 0.018 | 27.486 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 693 | HOH | 0 | 0.032 | 0.022 | 26.059 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 705 | HOH | 0 | 0.038 | 0.018 | 42.819 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 706 | HOH | 0 | 0.030 | 0.015 | 5.546 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 708 | HOH | 0 | -0.018 | -0.023 | 7.477 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 717 | HOH | 0 | 0.000 | -0.010 | 42.596 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 722 | HOH | 0 | 0.009 | 0.006 | 20.759 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 780 | HOH | 0 | -0.008 | -0.003 | 5.368 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 784 | HOH | 0 | 0.040 | 0.031 | 16.142 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 808 | HOH | 0 | -0.003 | -0.008 | 23.415 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 814 | HOH | 0 | 0.038 | 0.035 | 11.505 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 821 | HOH | 0 | 0.029 | 0.022 | 41.785 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 824 | HOH | 0 | -0.023 | -0.016 | 27.267 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 830 | HOH | 0 | 0.006 | 0.002 | 44.451 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |