FMODB ID: 49LZN
Calculation Name: 4I6J-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4I6J
Chain ID: B
UniProt ID: Q9R194
Base Structure: X-ray
Registration Date: 2023-06-22
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 394 |
LigandCharge | CYM=-1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -6444551.293969 |
---|---|
FMO2-HF: Nuclear repulsion | 6285130.568818 |
FMO2-HF: Total energy | -159420.725151 |
FMO2-MP2: Total energy | -159878.936191 |
3D Structure
Ligand structure
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. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(B:35:ASP)
Summations of interaction energy for
fragment #1(B:35:ASP)
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. |
-58.689 | -59.418 | 19.202 | -9.891 | -8.581 | 0.082 |
Interaction energy analysis for fragmet #1(B:35:ASP)
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]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | B | 37 | GLY | 0 | -0.001 | 0.001 | 2.283 | -8.817 | -5.812 | 1.318 | -2.042 | -2.281 | 0.008 |
4 | B | 38 | ASN | 0 | -0.039 | -0.066 | 1.746 | -24.553 | -28.641 | 17.885 | -7.798 | -5.998 | 0.074 |
5 | B | 39 | LEU | 0 | -0.029 | 0.012 | 3.824 | -3.875 | -3.659 | 0.000 | -0.046 | -0.170 | 0.000 |
6 | B | 40 | LEU | 0 | 0.057 | 0.028 | 4.743 | -0.642 | -0.504 | -0.001 | -0.005 | -0.132 | 0.000 |
7 | B | 41 | GLN | 0 | -0.019 | -0.031 | 7.881 | -0.820 | -0.820 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 42 | ASP | -1 | -0.897 | -0.943 | 10.861 | 16.205 | 16.205 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 43 | ILE | 0 | 0.039 | 0.021 | 9.141 | -0.787 | -0.787 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 44 | ILE | 0 | 0.015 | 0.018 | 7.776 | -1.200 | -1.200 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 45 | LEU | 0 | 0.041 | 0.022 | 11.817 | -1.198 | -1.198 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 46 | GLN | 0 | 0.007 | 0.002 | 14.473 | -1.433 | -1.433 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 47 | VAL | 0 | 0.007 | 0.004 | 11.952 | -0.744 | -0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 48 | PHE | 0 | 0.037 | -0.004 | 12.549 | -0.966 | -0.966 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 49 | LYS | 1 | 0.838 | 0.932 | 16.822 | -14.520 | -14.520 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 50 | TYR | 0 | -0.026 | -0.012 | 17.945 | -0.697 | -0.697 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 51 | LEU | 0 | -0.043 | -0.004 | 15.654 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 52 | PRO | 0 | 0.084 | 0.037 | 20.244 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 53 | LEU | 0 | -0.013 | -0.013 | 21.411 | 0.585 | 0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 54 | LEU | 0 | 0.019 | -0.001 | 21.507 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 55 | ASP | -1 | -0.810 | -0.904 | 18.821 | 14.403 | 14.403 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 56 | ARG | 1 | 0.896 | 0.957 | 17.083 | -12.375 | -12.375 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 57 | ALA | 0 | 0.009 | 0.006 | 16.724 | 0.884 | 0.884 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 58 | HIS | 0 | 0.065 | 0.050 | 17.254 | 0.969 | 0.969 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 59 | ALA | 0 | 0.035 | 0.034 | 13.536 | 1.107 | 1.107 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 60 | SER | 0 | -0.142 | -0.093 | 12.566 | 1.354 | 1.354 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 61 | GLN | 0 | 0.005 | -0.002 | 13.954 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 62 | VAL | 0 | -0.024 | 0.005 | 8.294 | 0.718 | 0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 63 | CYS | 0 | -0.038 | -0.004 | 7.375 | 2.654 | 2.654 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 64 | ARG | 1 | 0.995 | 0.987 | 9.603 | -24.340 | -24.340 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 65 | ASN | 0 | -0.007 | -0.016 | 7.095 | -0.958 | -0.958 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 66 | TRP | 0 | 0.072 | 0.019 | 6.243 | -3.325 | -3.325 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 67 | ASN | 0 | -0.074 | -0.039 | 10.305 | -2.321 | -2.321 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 68 | GLN | 0 | -0.101 | -0.058 | 12.318 | -1.806 | -1.806 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 69 | VAL | 0 | 0.025 | 0.007 | 11.874 | -0.841 | -0.841 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 70 | PHE | 0 | 0.011 | 0.015 | 14.926 | -1.239 | -1.239 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 71 | HIS | 0 | -0.041 | -0.025 | 17.549 | -1.047 | -1.047 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 72 | MET | 0 | 0.030 | 0.030 | 16.663 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 73 | PRO | 0 | 0.050 | 0.014 | 20.330 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 74 | ASP | -1 | -0.931 | -0.975 | 21.162 | 12.605 | 12.605 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 75 | LEU | 0 | -0.077 | -0.023 | 17.908 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 76 | TRP | 0 | -0.048 | -0.036 | 21.803 | -0.588 | -0.588 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 77 | ARG | 1 | 0.944 | 0.984 | 24.727 | -11.863 | -11.863 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 78 | CYS | 0 | -0.030 | -0.028 | 28.122 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 79 | PHE | 0 | -0.013 | -0.016 | 28.020 | 0.428 | 0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 80 | GLU | -1 | -0.831 | -0.896 | 31.174 | 8.265 | 8.265 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 81 | PHE | 0 | -0.048 | -0.023 | 33.327 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 82 | GLU | -1 | -0.826 | -0.899 | 35.022 | 8.048 | 8.048 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 83 | LEU | 0 | -0.035 | -0.002 | 37.005 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 84 | ASN | 0 | -0.030 | -0.033 | 38.466 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 85 | GLN | 0 | 0.054 | 0.021 | 41.097 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 86 | PRO | 0 | 0.054 | 0.019 | 41.791 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 87 | ALA | 0 | -0.037 | -0.009 | 44.138 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 88 | THR | 0 | -0.071 | -0.042 | 45.998 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 89 | SER | 0 | -0.030 | 0.014 | 41.469 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 90 | TYR | 0 | 0.008 | 0.006 | 42.927 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 91 | LEU | 0 | -0.040 | -0.019 | 38.132 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 92 | LYS | 1 | 0.922 | 0.954 | 34.409 | -8.669 | -8.669 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 93 | ALA | 0 | 0.052 | 0.049 | 36.535 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 94 | THR | 0 | -0.016 | -0.009 | 31.475 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 95 | HIS | 0 | 0.033 | 0.025 | 30.396 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 96 | PRO | 0 | 0.101 | 0.035 | 32.451 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 97 | GLU | -1 | -0.880 | -0.964 | 30.038 | 9.434 | 9.434 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 98 | LEU | 0 | -0.065 | -0.024 | 26.686 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 99 | ILE | 0 | 0.079 | 0.030 | 29.565 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 100 | LYS | 1 | 0.928 | 0.979 | 32.272 | -9.042 | -9.042 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 101 | GLN | 0 | -0.031 | -0.015 | 24.745 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 102 | ILE | 0 | -0.026 | -0.003 | 27.773 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 103 | ILE | 0 | 0.059 | 0.043 | 29.550 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 104 | LYS | 1 | 0.926 | 0.962 | 29.593 | -10.261 | -10.261 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 105 | ARG | 1 | 0.867 | 0.930 | 21.720 | -12.839 | -12.839 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 106 | HIS | 1 | 0.819 | 0.900 | 23.478 | -11.785 | -11.785 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 107 | SER | 0 | 0.074 | 0.056 | 28.583 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 108 | ASN | 0 | 0.069 | 0.031 | 29.950 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 109 | HIS | 0 | -0.058 | -0.013 | 25.197 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 110 | LEU | 0 | 0.009 | 0.010 | 29.168 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 111 | GLN | 0 | -0.035 | -0.022 | 30.276 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 112 | TYR | 0 | -0.020 | -0.023 | 31.475 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 113 | VAL | 0 | 0.042 | 0.024 | 33.122 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 114 | SER | 0 | -0.050 | -0.025 | 35.536 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 115 | PHE | 0 | 0.028 | 0.013 | 36.874 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 116 | LYS | 1 | 0.879 | 0.942 | 37.196 | -8.338 | -8.338 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 117 | VAL | 0 | 0.002 | -0.015 | 40.524 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 118 | ASP | -1 | -0.740 | -0.878 | 43.262 | 6.795 | 6.795 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 119 | SER | 0 | 0.047 | 0.009 | 45.149 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 120 | SER | 0 | -0.042 | -0.014 | 46.609 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 121 | LYS | 1 | 1.020 | 1.013 | 47.707 | -5.733 | -5.733 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 122 | GLU | -1 | -0.851 | -0.929 | 46.161 | 6.408 | 6.408 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 123 | SER | 0 | -0.090 | -0.038 | 43.815 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 124 | ALA | 0 | 0.042 | 0.025 | 43.973 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 125 | GLU | -1 | -0.914 | -0.984 | 45.955 | 6.341 | 6.341 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 126 | ALA | 0 | 0.033 | 0.028 | 41.057 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 127 | ALA | 0 | 0.007 | -0.017 | 41.151 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 128 | CYS | 0 | -0.036 | -0.009 | 41.998 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 129 | ASP | -1 | -0.891 | -0.933 | 42.133 | 7.079 | 7.079 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 130 | ILE | 0 | -0.079 | -0.044 | 37.031 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 131 | LEU | 0 | 0.013 | 0.003 | 39.260 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 132 | SER | 0 | 0.005 | 0.002 | 41.314 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 133 | GLN | 0 | -0.083 | -0.042 | 38.124 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 134 | LEU | 0 | -0.096 | -0.052 | 36.172 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 135 | VAL | 0 | 0.027 | 0.011 | 38.736 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 136 | ASN | 0 | -0.058 | -0.033 | 35.252 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 137 | CYS | 0 | -0.062 | -0.020 | 34.630 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 138 | SER | 0 | 0.006 | -0.004 | 35.403 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 139 | LEU | 0 | -0.055 | -0.020 | 35.419 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 140 | LYS | 1 | 0.949 | 0.990 | 32.753 | -9.237 | -9.237 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 141 | THR | 0 | -0.014 | -0.007 | 37.027 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 142 | LEU | 0 | 0.023 | 0.019 | 38.032 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 143 | GLY | 0 | -0.042 | -0.025 | 39.741 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 144 | LEU | 0 | -0.015 | -0.013 | 40.918 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 145 | ILE | 0 | 0.025 | 0.011 | 40.890 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 146 | SER | 0 | 0.062 | 0.028 | 43.868 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 147 | THR | 0 | -0.040 | -0.014 | 42.439 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 148 | ALA | 0 | -0.002 | -0.013 | 45.222 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 149 | ARG | 1 | 0.934 | 0.978 | 48.685 | -6.025 | -6.025 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 150 | PRO | 0 | 0.080 | 0.044 | 50.008 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 151 | SER | 0 | 0.025 | 0.001 | 47.746 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 152 | PHE | 0 | 0.017 | -0.016 | 44.414 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 153 | MET | 0 | -0.076 | -0.024 | 50.318 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 154 | ASP | -1 | -0.902 | -0.937 | 52.609 | 5.716 | 5.716 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 155 | LEU | 0 | -0.115 | -0.051 | 48.659 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 156 | PRO | 0 | 0.012 | 0.009 | 53.235 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 157 | LYS | 1 | 0.944 | 0.950 | 54.085 | -5.335 | -5.335 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 158 | SER | 0 | -0.039 | -0.015 | 53.884 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 159 | HIS | 0 | 0.053 | 0.033 | 47.995 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 160 | PHE | 0 | 0.086 | 0.036 | 47.421 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 161 | ILE | 0 | -0.018 | -0.005 | 49.228 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 162 | SER | 0 | -0.028 | 0.009 | 49.207 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 163 | ALA | 0 | 0.035 | 0.018 | 45.310 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 164 | LEU | 0 | -0.011 | -0.008 | 45.260 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 165 | THR | 0 | -0.025 | -0.033 | 46.088 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 166 | VAL | 0 | -0.040 | 0.001 | 42.390 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 167 | VAL | 0 | 0.012 | 0.012 | 40.827 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 168 | PHE | 0 | -0.021 | -0.019 | 43.311 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 169 | VAL | 0 | 0.033 | 0.028 | 45.788 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 170 | ASN | 0 | -0.073 | -0.064 | 41.361 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 171 | SER | 0 | -0.016 | 0.013 | 40.038 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 172 | LYS | 1 | 0.988 | 1.011 | 41.098 | -7.155 | -7.155 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 173 | SER | 0 | 0.011 | 0.005 | 38.862 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 174 | LEU | 0 | -0.029 | -0.009 | 40.383 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 175 | SER | 0 | -0.031 | -0.019 | 40.058 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 176 | SER | 0 | -0.018 | -0.014 | 40.898 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 177 | LEU | 0 | 0.022 | 0.022 | 42.561 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 178 | LYS | 1 | 0.897 | 0.950 | 41.145 | -7.502 | -7.502 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 179 | ILE | 0 | 0.042 | -0.007 | 45.144 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 180 | ASP | -1 | -0.784 | -0.858 | 47.930 | 6.181 | 6.181 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 181 | ASP | -1 | -0.922 | -0.963 | 49.403 | 6.193 | 6.193 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 182 | THR | 0 | -0.003 | -0.001 | 49.048 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 183 | PRO | 0 | -0.013 | -0.020 | 51.356 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 184 | VAL | 0 | -0.011 | -0.013 | 50.872 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 185 | ASP | -1 | -0.801 | -0.897 | 53.773 | 5.532 | 5.532 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 186 | ASP | -1 | -0.744 | -0.885 | 56.143 | 5.313 | 5.313 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 187 | PRO | 0 | -0.046 | -0.031 | 57.227 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 188 | SER | 0 | 0.015 | -0.014 | 52.365 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 189 | LEU | 0 | 0.059 | 0.031 | 52.284 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 190 | LYS | 1 | 0.915 | 0.956 | 53.636 | -5.255 | -5.255 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 191 | VAL | 0 | -0.041 | -0.009 | 50.487 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 192 | LEU | 0 | 0.020 | 0.015 | 47.890 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 193 | VAL | 0 | 0.016 | 0.005 | 49.873 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 194 | ALA | 0 | -0.065 | -0.033 | 51.590 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 195 | ASN | 0 | -0.076 | -0.039 | 47.475 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 196 | ASN | 0 | -0.072 | -0.054 | 43.970 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 197 | SER | 0 | 0.069 | 0.043 | 47.242 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 198 | ASP | -1 | -0.934 | -0.951 | 46.848 | 6.342 | 6.342 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 199 | THR | 0 | -0.172 | -0.100 | 42.020 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 200 | LEU | 0 | -0.002 | -0.001 | 44.641 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 201 | LYS | 1 | 0.876 | 0.939 | 41.583 | -7.298 | -7.298 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 202 | LEU | 0 | -0.056 | -0.019 | 43.095 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 203 | LEU | 0 | 0.063 | 0.023 | 46.135 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 204 | LYS | 1 | 0.861 | 0.933 | 45.727 | -6.762 | -6.762 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 205 | MET | 0 | 0.012 | 0.006 | 48.893 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 206 | SER | 0 | 0.027 | 0.011 | 51.549 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 207 | SER | 0 | 0.023 | -0.012 | 53.175 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 208 | CYS | 0 | -0.050 | 0.006 | 52.740 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 209 | PRO | 0 | 0.033 | 0.014 | 55.751 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 210 | HIS | 0 | -0.110 | -0.049 | 57.353 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 211 | VAL | 0 | 0.031 | 0.025 | 55.899 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 212 | SER | 0 | -0.005 | -0.001 | 59.264 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 213 | PRO | 0 | 0.030 | 0.015 | 61.668 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 214 | ALA | 0 | -0.023 | -0.022 | 62.582 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 215 | GLY | 0 | 0.026 | 0.010 | 60.323 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 216 | ILE | 0 | -0.030 | -0.021 | 56.338 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 217 | LEU | 0 | -0.020 | -0.004 | 57.884 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 218 | CYM | -1 | -0.824 | -0.899 | 58.291 | 5.430 | 5.430 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 219 | VAL | 0 | -0.011 | -0.021 | 52.955 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 220 | ALA | 0 | -0.061 | -0.033 | 54.800 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 221 | ASP | -1 | -0.981 | -0.971 | 56.397 | 5.273 | 5.273 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 222 | GLN | 0 | -0.010 | -0.020 | 55.061 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 223 | CYS | 0 | -0.052 | -0.006 | 50.804 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 224 | HIS | 0 | 0.037 | 0.019 | 52.207 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 225 | GLY | 0 | 0.011 | -0.001 | 48.484 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 226 | LEU | 0 | -0.029 | -0.013 | 48.367 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 227 | ARG | 1 | 0.962 | 0.981 | 42.615 | -6.983 | -6.983 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 228 | GLU | -1 | -0.867 | -0.965 | 45.219 | 6.768 | 6.768 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 229 | LEU | 0 | 0.008 | 0.011 | 49.343 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 230 | ALA | 0 | -0.011 | 0.000 | 50.872 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 231 | LEU | 0 | 0.022 | 0.002 | 52.571 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 232 | ASN | 0 | 0.059 | 0.019 | 55.481 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 233 | TYR | 0 | 0.031 | -0.010 | 58.531 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 234 | HIS | 0 | 0.019 | 0.022 | 61.655 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 235 | LEU | 0 | -0.077 | -0.031 | 58.231 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 236 | LEU | 0 | -0.002 | 0.001 | 60.096 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 237 | SER | 0 | 0.054 | 0.032 | 62.414 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 238 | ASP | -1 | -0.721 | -0.825 | 64.115 | 4.679 | 4.679 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 239 | GLU | -1 | -0.906 | -0.959 | 65.351 | 4.701 | 4.701 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 240 | LEU | 0 | 0.007 | 0.012 | 58.292 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 241 | LEU | 0 | 0.021 | -0.001 | 60.307 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 242 | LEU | 0 | -0.041 | -0.024 | 61.294 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 243 | ALA | 0 | -0.011 | -0.009 | 60.237 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 244 | LEU | 0 | -0.031 | -0.019 | 55.135 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 245 | SER | 0 | -0.095 | -0.048 | 57.802 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 246 | SER | 0 | -0.059 | -0.021 | 59.071 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 247 | GLU | -1 | -0.902 | -0.954 | 59.181 | 5.205 | 5.205 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 248 | LYS | 1 | 0.899 | 0.953 | 56.934 | -5.303 | -5.303 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 249 | HIS | 0 | -0.027 | 0.010 | 53.317 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 250 | VAL | 0 | 0.014 | 0.016 | 49.158 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 251 | ARG | 1 | 0.845 | 0.941 | 51.641 | -5.795 | -5.795 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 252 | LEU | 0 | 0.040 | 0.010 | 50.993 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 253 | GLU | -1 | -0.967 | -0.994 | 45.959 | 6.720 | 6.720 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 254 | HIS | 0 | -0.105 | -0.064 | 47.662 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 255 | LEU | 0 | 0.013 | 0.029 | 50.899 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 256 | ARG | 1 | 0.870 | 0.928 | 50.725 | -6.001 | -6.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 257 | ILE | 0 | -0.009 | -0.006 | 54.113 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 258 | ASP | -1 | -0.857 | -0.914 | 54.656 | 5.766 | 5.766 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 259 | VAL | 0 | 0.002 | -0.003 | 57.877 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 260 | VAL | 0 | 0.010 | -0.004 | 58.909 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 261 | SER | 0 | 0.007 | 0.008 | 62.098 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 262 | GLU | -1 | -0.963 | -0.994 | 61.675 | 5.059 | 5.059 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 263 | ASN | 0 | -0.008 | -0.010 | 64.327 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 264 | PRO | 0 | -0.021 | 0.007 | 67.625 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 265 | GLY | 0 | 0.015 | -0.014 | 70.272 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 266 | GLN | 0 | -0.037 | -0.032 | 72.052 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 267 | THR | 0 | -0.060 | 0.001 | 68.664 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 268 | HIS | 0 | 0.023 | 0.004 | 71.489 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 269 | PHE | 0 | -0.010 | -0.005 | 65.301 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 270 | HIS | 0 | -0.003 | -0.007 | 65.535 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 271 | THR | 0 | 0.017 | -0.002 | 69.528 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 272 | ILE | 0 | -0.010 | 0.015 | 65.437 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 273 | GLN | 0 | 0.018 | -0.004 | 68.791 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 274 | LYS | 1 | 0.871 | 0.930 | 68.893 | -4.488 | -4.488 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 275 | SER | 0 | -0.004 | -0.019 | 68.434 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 276 | SER | 0 | -0.046 | -0.062 | 65.560 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 277 | TRP | 0 | 0.058 | 0.018 | 60.320 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 278 | ASP | -1 | -0.839 | -0.917 | 63.706 | 4.697 | 4.697 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 279 | ALA | 0 | -0.073 | -0.040 | 64.761 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 280 | PHE | 0 | 0.084 | 0.033 | 56.688 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 281 | ILE | 0 | -0.015 | -0.014 | 59.538 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 282 | ARG | 1 | 0.874 | 0.946 | 59.811 | -4.746 | -4.746 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 283 | HIS | 0 | 0.002 | 0.029 | 56.100 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 284 | SER | 0 | -0.013 | -0.024 | 54.995 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 285 | PRO | 0 | 0.032 | 0.022 | 55.000 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 286 | LYS | 1 | 0.900 | 0.930 | 50.625 | -6.018 | -6.018 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 287 | VAL | 0 | -0.004 | 0.030 | 52.816 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 288 | ASN | 0 | 0.023 | 0.003 | 49.993 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 289 | LEU | 0 | 0.031 | 0.014 | 53.398 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 290 | VAL | 0 | 0.018 | 0.010 | 51.713 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 291 | MET | 0 | -0.022 | -0.009 | 55.142 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 292 | TYR | 0 | -0.025 | -0.014 | 52.162 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 293 | PHE | 0 | 0.032 | 0.003 | 57.892 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 294 | PHE | 0 | -0.044 | -0.040 | 55.777 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 295 | LEU | 0 | -0.012 | -0.005 | 61.892 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 296 | TYR | 0 | -0.065 | -0.041 | 65.714 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 297 | GLU | -1 | -0.871 | -0.951 | 68.600 | 4.224 | 4.224 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 298 | GLU | -1 | -0.843 | -0.958 | 71.328 | 4.344 | 4.344 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 299 | GLU | -1 | -0.766 | -0.820 | 68.367 | 4.597 | 4.597 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 300 | PHE | 0 | 0.021 | -0.025 | 65.403 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 301 | ASP | -1 | -0.874 | -0.920 | 70.371 | 4.227 | 4.227 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 302 | PRO | 0 | -0.014 | -0.001 | 69.772 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 303 | PHE | 0 | -0.038 | -0.010 | 65.451 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 304 | PHE | 0 | 0.000 | -0.010 | 63.911 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 305 | ARG | 1 | 0.881 | 0.935 | 69.442 | -4.307 | -4.307 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 306 | TYR | 0 | -0.040 | -0.027 | 67.839 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | B | 307 | GLU | -1 | -0.928 | -0.961 | 66.328 | 4.742 | 4.742 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 308 | ILE | 0 | 0.050 | 0.036 | 63.471 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 309 | PRO | 0 | -0.040 | -0.021 | 59.995 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 310 | ALA | 0 | 0.017 | -0.005 | 59.328 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 311 | THR | 0 | -0.006 | 0.024 | 54.340 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 312 | HIS | 0 | -0.007 | -0.004 | 51.382 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 313 | LEU | 0 | 0.018 | 0.003 | 55.955 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | B | 314 | TYR | 0 | 0.019 | 0.022 | 55.875 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | B | 315 | PHE | 0 | 0.005 | 0.008 | 58.030 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | B | 316 | GLY | 0 | 0.070 | 0.026 | 58.807 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | B | 317 | ARG | 1 | 0.821 | 0.920 | 59.489 | -4.865 | -4.865 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | B | 318 | SER | 0 | 0.009 | -0.002 | 62.831 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | B | 319 | VAL | 0 | -0.014 | 0.001 | 64.538 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | B | 320 | SER | 0 | 0.061 | 0.050 | 67.417 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | B | 321 | LYS | 1 | 0.830 | 0.885 | 70.197 | -4.236 | -4.236 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 322 | ASP | -1 | -0.878 | -0.931 | 71.990 | 4.202 | 4.202 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 323 | VAL | 0 | -0.061 | -0.037 | 68.096 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | B | 324 | LEU | 0 | 0.040 | 0.019 | 65.340 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | B | 325 | GLY | 0 | 0.055 | 0.026 | 68.675 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | B | 326 | ARG | 1 | 0.791 | 0.879 | 70.967 | -4.398 | -4.398 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | B | 327 | VAL | 0 | 0.029 | 0.018 | 64.335 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | B | 328 | GLY | 0 | 0.044 | 0.020 | 66.701 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | B | 329 | MET | 0 | -0.132 | -0.077 | 68.043 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | B | 330 | THR | 0 | -0.015 | -0.008 | 66.541 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | B | 331 | CYS | 0 | 0.013 | 0.031 | 62.827 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | B | 332 | PRO | 0 | 0.013 | 0.031 | 63.031 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | B | 333 | ARG | 1 | 0.792 | 0.874 | 55.859 | -5.397 | -5.397 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | B | 334 | LEU | 0 | 0.004 | 0.016 | 58.193 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | B | 335 | VAL | 0 | -0.058 | -0.005 | 52.761 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | B | 336 | GLU | -1 | -0.942 | -0.987 | 52.384 | 6.032 | 6.032 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 337 | LEU | 0 | 0.004 | -0.002 | 55.721 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | B | 338 | VAL | 0 | 0.000 | 0.008 | 54.723 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | B | 339 | VAL | 0 | 0.004 | -0.004 | 58.197 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | B | 340 | CYS | 0 | -0.074 | -0.036 | 58.897 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | B | 341 | ALA | 0 | 0.057 | 0.026 | 60.665 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | B | 342 | ASN | 0 | -0.069 | -0.032 | 64.444 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | B | 343 | GLY | 0 | 0.032 | 0.012 | 67.878 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | B | 344 | LEU | 0 | -0.039 | -0.013 | 70.809 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | B | 345 | ARG | 1 | 0.936 | 0.976 | 73.684 | -4.056 | -4.056 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | B | 346 | PRO | 0 | 0.066 | 0.040 | 72.125 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | B | 347 | LEU | 0 | 0.025 | -0.012 | 67.756 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | B | 348 | ASP | -1 | -0.784 | -0.879 | 70.511 | 4.415 | 4.415 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | B | 349 | GLU | -1 | -0.868 | -0.946 | 71.144 | 4.205 | 4.205 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | B | 350 | GLU | -1 | -0.869 | -0.921 | 69.071 | 4.379 | 4.379 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | B | 351 | LEU | 0 | 0.031 | 0.010 | 64.098 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | B | 352 | ILE | 0 | 0.011 | 0.016 | 66.682 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | B | 353 | ARG | 1 | 0.913 | 0.960 | 68.723 | -4.331 | -4.331 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | B | 354 | ILE | 0 | 0.000 | -0.011 | 63.472 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | B | 355 | ALA | 0 | -0.014 | 0.000 | 63.956 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | B | 356 | GLU | -1 | -1.017 | -1.001 | 65.020 | 4.547 | 4.547 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | B | 357 | ARG | 1 | 0.886 | 0.941 | 66.924 | -4.511 | -4.511 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | B | 358 | CYS | 0 | -0.031 | 0.013 | 61.651 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | B | 359 | LYS | 1 | 0.942 | 0.963 | 61.659 | -4.773 | -4.773 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | B | 360 | ASN | 0 | -0.039 | -0.042 | 55.980 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | B | 361 | LEU | 0 | 0.013 | 0.033 | 56.609 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | B | 362 | SER | 0 | -0.050 | -0.031 | 53.124 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | B | 363 | ALA | 0 | -0.040 | -0.018 | 52.785 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | B | 364 | ILE | 0 | 0.020 | 0.004 | 54.867 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | B | 365 | GLY | 0 | 0.023 | 0.014 | 56.969 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | B | 366 | LEU | 0 | -0.014 | -0.016 | 57.841 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | B | 367 | GLY | 0 | 0.075 | 0.038 | 60.719 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | B | 368 | GLU | -1 | -0.908 | -0.948 | 61.683 | 4.855 | 4.855 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | B | 369 | CYS | 0 | -0.060 | -0.043 | 64.782 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | B | 370 | GLU | -1 | -0.849 | -0.919 | 67.402 | 4.402 | 4.402 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | B | 371 | VAL | 0 | -0.030 | -0.016 | 66.839 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | B | 372 | SER | 0 | -0.005 | -0.006 | 69.356 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | B | 373 | CYS | 0 | -0.024 | -0.014 | 68.531 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | B | 374 | SER | 0 | -0.079 | -0.120 | 68.916 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | B | 375 | ALA | 0 | 0.035 | 0.032 | 70.515 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | B | 376 | PHE | 0 | 0.031 | 0.019 | 61.221 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | B | 377 | VAL | 0 | -0.048 | -0.028 | 65.610 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | B | 378 | GLU | -1 | -0.976 | -0.995 | 66.432 | 4.426 | 4.426 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | B | 379 | PHE | 0 | -0.007 | -0.014 | 61.446 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | B | 380 | VAL | 0 | -0.030 | -0.024 | 60.512 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | B | 381 | LYS | 1 | 0.879 | 0.949 | 62.437 | -4.603 | -4.603 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | B | 382 | MET | 0 | -0.040 | 0.005 | 64.149 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | B | 383 | CYS | 0 | -0.046 | -0.034 | 59.872 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | B | 384 | GLY | 0 | 0.068 | 0.030 | 59.851 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | B | 385 | GLY | 0 | 0.017 | 0.011 | 56.541 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | B | 386 | ARG | 1 | 0.870 | 0.949 | 55.079 | -5.129 | -5.129 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | B | 387 | LEU | 0 | -0.014 | 0.004 | 54.848 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | B | 388 | SER | 0 | -0.004 | -0.011 | 49.990 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | B | 389 | GLN | 0 | -0.037 | -0.014 | 47.879 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | B | 390 | LEU | 0 | 0.016 | -0.001 | 52.797 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | B | 391 | SER | 0 | -0.038 | 0.001 | 54.272 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | B | 392 | ILE | 0 | -0.013 | -0.005 | 56.148 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | B | 393 | MET | 0 | 0.024 | 0.039 | 56.378 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | B | 394 | GLU | -1 | -0.883 | -0.958 | 60.220 | 4.980 | 4.980 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | B | 395 | GLU | -1 | -0.913 | -0.973 | 62.192 | 4.978 | 4.978 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | B | 396 | VAL | 0 | -0.047 | -0.001 | 63.268 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | B | 397 | LEU | 0 | -0.053 | -0.028 | 63.661 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | B | 398 | ILE | 0 | 0.040 | 0.028 | 67.453 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | B | 399 | PRO | 0 | -0.002 | -0.014 | 70.782 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | B | 400 | ASP | -1 | -0.725 | -0.808 | 72.375 | 4.280 | 4.280 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | B | 401 | GLN | 0 | -0.085 | -0.048 | 75.537 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | B | 402 | LYS | 1 | 0.878 | 0.948 | 72.867 | -4.242 | -4.242 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | B | 403 | TYR | 0 | 0.018 | 0.011 | 68.778 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | B | 404 | SER | 0 | 0.043 | 0.020 | 70.446 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | B | 405 | LEU | 0 | 0.105 | 0.040 | 64.811 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | B | 406 | GLU | -1 | -0.931 | -0.966 | 63.740 | 4.990 | 4.990 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | B | 407 | GLN | 0 | -0.081 | -0.048 | 65.083 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | B | 408 | ILE | 0 | 0.058 | 0.034 | 63.461 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | B | 409 | HIS | 1 | 0.955 | 1.001 | 59.029 | -5.135 | -5.135 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | B | 410 | TRP | 0 | -0.013 | 0.013 | 58.543 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | B | 411 | GLU | -1 | -0.865 | -0.950 | 61.746 | 4.819 | 4.819 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | B | 412 | VAL | 0 | 0.026 | 0.011 | 59.218 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | B | 413 | SER | 0 | 0.017 | -0.016 | 57.303 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | B | 414 | LYS | 1 | 0.825 | 0.926 | 57.850 | -4.887 | -4.887 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | B | 415 | HIS | 0 | -0.044 | -0.025 | 59.579 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | B | 416 | LEU | 0 | -0.048 | 0.001 | 55.679 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | B | 417 | GLY | 0 | -0.018 | 0.000 | 55.130 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | B | 418 | ARG | 1 | 0.856 | 0.915 | 51.133 | -5.777 | -5.777 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | B | 419 | VAL | 0 | -0.023 | -0.004 | 52.435 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | B | 420 | TRP | 0 | -0.019 | -0.021 | 53.280 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | B | 421 | PHE | 0 | -0.007 | -0.032 | 54.792 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
388 | B | 422 | PRO | 0 | -0.002 | 0.019 | 56.834 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
389 | B | 423 | ASP | -1 | -0.865 | -0.927 | 54.871 | 5.768 | 5.768 | 0.000 | 0.000 | 0.000 | 0.000 |
390 | B | 424 | MET | 0 | -0.003 | -0.016 | 56.194 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
391 | B | 425 | MET | 0 | 0.013 | -0.001 | 55.977 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
392 | B | 426 | PRO | 0 | -0.038 | -0.013 | 55.071 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
393 | B | 427 | THR | 0 | 0.039 | 0.017 | 57.778 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
394 | B | 428 | TRP | 0 | -0.047 | -0.020 | 58.006 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |