FMODB ID: N9Q8Q
Calculation Name: 5DBK-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 5DBK
Chain ID: B
UniProt ID: M1Q3P9
Base Structure: X-ray
Registration Date: 2023-09-19
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 | OptHSide |
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 | 352 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5759246.320115 |
---|---|
FMO2-HF: Nuclear repulsion | 5612688.492983 |
FMO2-HF: Total energy | -146557.827132 |
FMO2-MP2: Total energy | -146985.399327 |
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:67:ASP)
Summations of interaction energy for
fragment #1(B:67: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. |
89.334 | 93.508 | 0.054 | -1.591 | -2.639 | 0.005 |
Interaction energy analysis for fragmet #1(B:67: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 | 69 | GLU | -1 | -0.910 | -0.962 | 2.777 | 24.137 | 27.571 | 0.053 | -1.452 | -2.036 | 0.005 |
4 | B | 70 | GLU | -1 | -0.971 | -0.986 | 3.787 | 40.043 | 40.660 | 0.002 | -0.134 | -0.485 | 0.000 |
5 | B | 71 | ASP | -1 | -0.874 | -0.940 | 5.367 | 31.267 | 31.390 | -0.001 | -0.005 | -0.118 | 0.000 |
6 | B | 72 | VAL | 0 | 0.071 | 0.036 | 7.959 | -4.433 | -4.433 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | B | 73 | LYS | 1 | 0.797 | 0.897 | 7.911 | -26.045 | -26.045 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | B | 74 | GLY | 0 | 0.044 | 0.015 | 9.666 | -2.284 | -2.284 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | B | 75 | LYS | 1 | 0.841 | 0.913 | 11.455 | -23.249 | -23.249 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | B | 76 | LEU | 0 | -0.088 | -0.053 | 11.314 | -2.156 | -2.156 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | B | 77 | ASP | -1 | -0.786 | -0.860 | 13.399 | 19.239 | 19.239 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | B | 78 | GLU | -1 | -0.929 | -0.957 | 15.628 | 18.088 | 18.088 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | B | 79 | TRP | 0 | -0.051 | -0.037 | 17.155 | -1.166 | -1.166 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | B | 80 | LEU | 0 | -0.006 | 0.003 | 18.471 | -1.019 | -1.019 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | B | 81 | ASN | 0 | -0.033 | -0.033 | 19.359 | -1.397 | -1.397 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | B | 82 | ALA | 0 | 0.000 | 0.007 | 21.910 | -0.733 | -0.733 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | B | 83 | LEU | 0 | -0.006 | -0.004 | 21.277 | -0.737 | -0.737 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | B | 84 | VAL | 0 | -0.040 | -0.009 | 24.199 | -0.630 | -0.630 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | B | 85 | HIS | 0 | -0.009 | -0.009 | 25.639 | -0.917 | -0.917 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | B | 86 | LEU | 0 | -0.056 | -0.018 | 27.661 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | B | 87 | ASP | -1 | -0.823 | -0.908 | 26.493 | 10.971 | 10.971 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | B | 88 | LYS | 1 | 0.985 | 0.952 | 26.702 | -9.218 | -9.218 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | B | 89 | GLN | 0 | -0.038 | -0.005 | 27.312 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | B | 90 | GLN | 0 | 0.017 | 0.001 | 23.516 | 0.732 | 0.732 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | B | 91 | VAL | 0 | -0.027 | -0.009 | 22.623 | 0.548 | 0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | B | 92 | GLU | -1 | -0.791 | -0.894 | 22.467 | 11.693 | 11.693 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | B | 93 | ARG | 1 | 0.869 | 0.934 | 20.060 | -14.810 | -14.810 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | B | 94 | ILE | 0 | 0.042 | 0.023 | 17.006 | 0.436 | 0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | B | 95 | TYR | 0 | -0.033 | -0.016 | 17.977 | 0.659 | 0.659 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | B | 96 | GLU | -1 | -0.952 | -0.975 | 19.314 | 13.045 | 13.045 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | B | 97 | GLU | -1 | -0.830 | -0.911 | 16.380 | 17.557 | 17.557 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | B | 98 | LEU | 0 | 0.020 | 0.018 | 13.208 | 0.893 | 0.893 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | B | 99 | GLN | 0 | -0.025 | -0.013 | 14.418 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | B | 100 | GLY | 0 | -0.052 | -0.016 | 15.741 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | B | 101 | GLU | -1 | -0.829 | -0.908 | 10.732 | 22.957 | 22.957 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | B | 102 | MET | 0 | -0.041 | -0.026 | 10.387 | 1.696 | 1.696 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | B | 103 | LYS | 1 | 0.867 | 0.947 | 12.158 | -16.975 | -16.975 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | B | 104 | HIS | 0 | -0.010 | -0.007 | 9.096 | -1.247 | -1.247 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | B | 105 | VAL | 0 | 0.029 | 0.044 | 6.032 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | B | 106 | LEU | 0 | -0.020 | -0.024 | 7.234 | -2.518 | -2.518 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | B | 107 | ASP | -1 | -0.793 | -0.894 | 6.662 | 25.055 | 25.055 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | B | 108 | PHE | 0 | 0.007 | -0.013 | 8.681 | -0.979 | -0.979 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | B | 109 | GLU | -1 | -0.980 | -0.974 | 10.326 | 20.859 | 20.859 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | B | 110 | ILE | 0 | 0.073 | 0.023 | 7.222 | -0.817 | -0.817 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | B | 111 | ILE | 0 | -0.028 | -0.010 | 10.628 | -1.139 | -1.139 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | B | 112 | ASN | 0 | -0.080 | -0.067 | 12.760 | -1.566 | -1.566 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | B | 113 | TYR | 0 | -0.063 | -0.043 | 12.889 | -1.581 | -1.581 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | B | 114 | TYR | 0 | 0.088 | 0.044 | 14.135 | -0.979 | -0.979 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | B | 115 | LYS | 1 | 0.845 | 0.894 | 15.892 | -14.092 | -14.092 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | B | 116 | LEU | 0 | -0.028 | -0.008 | 18.539 | -0.835 | -0.835 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | B | 117 | LEU | 0 | 0.021 | 0.034 | 16.628 | -0.795 | -0.795 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | B | 118 | TYR | 0 | 0.037 | 0.024 | 20.055 | -0.602 | -0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | B | 119 | THR | 0 | -0.083 | -0.054 | 21.688 | -0.674 | -0.674 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | B | 120 | ARG | 1 | 0.823 | 0.909 | 23.375 | -11.584 | -11.584 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | B | 121 | TYR | 0 | 0.004 | -0.018 | 23.192 | -0.481 | -0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | B | 122 | LEU | 0 | 0.005 | -0.003 | 25.108 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | B | 123 | ILE | 0 | -0.035 | -0.009 | 27.663 | -0.389 | -0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | B | 124 | MET | 0 | -0.040 | 0.008 | 27.113 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | B | 125 | LYS | 1 | 0.744 | 0.868 | 27.434 | -11.001 | -11.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | B | 126 | ARG | 1 | 0.929 | 0.962 | 30.881 | -8.481 | -8.481 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | B | 127 | ASP | -1 | -0.839 | -0.906 | 30.655 | 8.846 | 8.846 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | B | 128 | ILE | 0 | 0.005 | -0.005 | 31.616 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | B | 129 | SER | 0 | 0.034 | 0.016 | 33.073 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | B | 130 | ALA | 0 | 0.045 | 0.019 | 28.808 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | B | 131 | LEU | 0 | -0.036 | -0.010 | 27.903 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | B | 132 | GLU | -1 | -0.877 | -0.952 | 29.050 | 8.424 | 8.424 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | B | 133 | GLU | -1 | -0.870 | -0.905 | 28.572 | 9.989 | 9.989 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | B | 134 | GLU | -1 | -0.782 | -0.877 | 22.891 | 12.143 | 12.143 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | B | 135 | LEU | 0 | -0.004 | 0.008 | 25.614 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | B | 136 | ASP | -1 | -0.762 | -0.879 | 27.492 | 9.048 | 9.048 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | B | 137 | LYS | 1 | 0.730 | 0.858 | 24.341 | -10.717 | -10.717 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | B | 138 | LEU | 0 | 0.011 | 0.002 | 20.806 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | B | 139 | LYS | 1 | 0.862 | 0.940 | 23.934 | -8.772 | -8.772 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | B | 140 | LYS | 1 | 0.872 | 0.926 | 23.998 | -11.174 | -11.174 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | B | 141 | VAL | 0 | -0.055 | -0.028 | 19.700 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | B | 142 | TYR | 0 | 0.054 | 0.036 | 21.935 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | B | 143 | LYS | 1 | 0.958 | 0.965 | 23.572 | -9.814 | -9.814 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | B | 144 | LYS | 1 | 0.932 | 0.969 | 18.804 | -13.247 | -13.247 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | B | 145 | TYR | 0 | 0.032 | 0.037 | 18.676 | 0.723 | 0.723 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | B | 146 | SER | 0 | 0.122 | 0.070 | 16.794 | -0.701 | -0.701 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | B | 147 | PRO | 0 | 0.044 | 0.009 | 18.924 | -0.451 | -0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | B | 148 | PHE | 0 | 0.097 | 0.060 | 18.309 | -0.497 | -0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | B | 149 | GLN | 0 | 0.008 | -0.014 | 14.356 | -0.795 | -0.795 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | B | 150 | LYS | 1 | 0.756 | 0.869 | 20.115 | -12.898 | -12.898 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | B | 151 | LEU | 0 | 0.014 | 0.015 | 23.412 | -0.504 | -0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | B | 152 | LEU | 0 | 0.052 | 0.023 | 19.928 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | B | 153 | TYR | 0 | -0.012 | 0.008 | 24.017 | -0.437 | -0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | B | 154 | MET | 0 | -0.065 | -0.031 | 25.519 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | B | 155 | TYR | 0 | -0.019 | -0.028 | 26.449 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | B | 156 | GLY | 0 | 0.041 | 0.018 | 27.286 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | B | 157 | ARG | 1 | 0.858 | 0.905 | 28.340 | -9.704 | -9.704 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | B | 158 | GLY | 0 | 0.037 | 0.021 | 31.143 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | B | 159 | LEU | 0 | 0.030 | 0.016 | 29.654 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | B | 160 | LEU | 0 | 0.021 | 0.022 | 31.835 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | B | 161 | CYS | 0 | -0.077 | -0.037 | 33.590 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | B | 162 | CYS | 0 | -0.035 | -0.013 | 36.050 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | B | 163 | LEU | 0 | -0.026 | -0.014 | 34.094 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | B | 164 | GLN | 0 | -0.075 | -0.026 | 36.905 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | B | 165 | TYR | 0 | -0.017 | -0.006 | 39.353 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | B | 166 | ARG | 1 | 0.866 | 0.943 | 38.982 | -7.667 | -7.667 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | B | 167 | TRP | 0 | 0.091 | 0.020 | 39.349 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | B | 168 | LYS | 1 | 0.865 | 0.930 | 41.011 | -7.192 | -7.192 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | B | 169 | ASP | -1 | -0.869 | -0.948 | 38.528 | 7.454 | 7.454 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | B | 170 | GLY | 0 | -0.011 | -0.015 | 36.247 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | B | 171 | LEU | 0 | 0.040 | 0.023 | 36.133 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | B | 172 | ASP | -1 | -0.832 | -0.912 | 37.463 | 7.726 | 7.726 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | B | 173 | TYR | 0 | -0.086 | -0.054 | 31.975 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | B | 174 | LEU | 0 | 0.035 | 0.026 | 32.622 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | B | 175 | LEU | 0 | 0.030 | 0.020 | 33.660 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | B | 176 | LYS | 1 | 0.902 | 0.955 | 31.997 | -8.383 | -8.383 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | B | 177 | THR | 0 | -0.029 | -0.038 | 28.356 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | B | 178 | GLU | -1 | -0.850 | -0.932 | 29.571 | 8.906 | 8.906 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | B | 179 | VAL | 0 | -0.043 | -0.025 | 31.296 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | B | 180 | MET | 0 | -0.018 | 0.000 | 25.565 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | B | 181 | ALA | 0 | 0.002 | 0.011 | 26.656 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | B | 182 | LYS | 1 | 0.991 | 1.011 | 27.573 | -8.951 | -8.951 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | B | 183 | GLU | -1 | -1.002 | -0.993 | 27.926 | 10.181 | 10.181 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | B | 184 | GLN | 0 | -0.091 | -0.056 | 22.265 | 0.658 | 0.658 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | B | 185 | GLY | 0 | -0.010 | 0.007 | 24.001 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | B | 186 | TYR | 0 | -0.031 | -0.033 | 22.673 | 0.448 | 0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | B | 187 | HIS | 0 | 0.015 | -0.009 | 25.590 | -0.700 | -0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | B | 188 | GLU | -1 | -0.749 | -0.856 | 26.458 | 11.501 | 11.501 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | B | 189 | THR | 0 | 0.014 | -0.025 | 28.743 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | B | 190 | GLY | 0 | -0.004 | -0.004 | 30.999 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | B | 191 | LEU | 0 | -0.010 | 0.004 | 29.790 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | B | 192 | TYR | 0 | 0.029 | 0.010 | 32.370 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | B | 193 | TYR | 0 | 0.015 | 0.012 | 35.448 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | B | 194 | ASN | 0 | 0.026 | 0.008 | 32.631 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | B | 195 | ILE | 0 | 0.004 | 0.012 | 34.398 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | B | 196 | ALA | 0 | 0.023 | 0.011 | 37.874 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | B | 197 | LEU | 0 | -0.034 | 0.002 | 38.787 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | B | 198 | ALA | 0 | -0.011 | -0.012 | 38.984 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | B | 199 | TYR | 0 | 0.003 | -0.018 | 40.738 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | B | 200 | THR | 0 | -0.002 | -0.021 | 43.819 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | B | 201 | HIS | 0 | -0.037 | -0.010 | 42.822 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | B | 202 | LEU | 0 | -0.134 | -0.059 | 43.703 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | B | 203 | ASP | -1 | -0.922 | -0.953 | 47.106 | 5.888 | 5.888 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | B | 204 | ILE | 0 | -0.046 | -0.013 | 46.169 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | B | 205 | HIS | 0 | 0.046 | 0.017 | 47.427 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | B | 206 | HIS | 0 | 0.011 | -0.014 | 48.286 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | B | 207 | LEU | 0 | -0.008 | -0.002 | 44.025 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | B | 208 | ALA | 0 | 0.033 | 0.022 | 43.667 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | B | 209 | ILE | 0 | 0.012 | 0.001 | 43.728 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | B | 210 | HIS | 0 | -0.019 | -0.002 | 40.397 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | B | 211 | PHE | 0 | 0.017 | 0.001 | 37.565 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | B | 212 | VAL | 0 | -0.010 | -0.007 | 39.617 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | B | 213 | ASN | 0 | -0.009 | 0.001 | 41.632 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | B | 214 | MET | 0 | 0.028 | 0.029 | 36.755 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | B | 215 | ALA | 0 | -0.023 | -0.008 | 36.631 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | B | 216 | LEU | 0 | -0.031 | -0.018 | 37.439 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | B | 217 | GLU | -1 | -0.942 | -0.983 | 39.085 | 7.740 | 7.740 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | B | 218 | GLY | 0 | 0.018 | 0.008 | 35.083 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | B | 219 | PHE | 0 | 0.000 | -0.032 | 33.409 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | B | 220 | ARG | 1 | 0.884 | 0.936 | 36.522 | -7.307 | -7.307 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | B | 221 | SER | 0 | -0.020 | 0.003 | 34.428 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | B | 222 | GLU | -1 | -0.845 | -0.888 | 31.253 | 10.168 | 10.168 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | B | 223 | ALA | 0 | -0.023 | 0.001 | 33.880 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | B | 224 | LYS | 1 | 0.845 | 0.929 | 30.375 | -10.088 | -10.088 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | B | 225 | ALA | 0 | 0.043 | 0.002 | 36.621 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | B | 226 | ARG | 1 | 0.900 | 0.964 | 35.969 | -8.594 | -8.594 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | B | 227 | ASN | 0 | 0.003 | -0.007 | 34.544 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | B | 228 | ILE | 0 | 0.010 | 0.022 | 38.603 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | B | 229 | ILE | 0 | 0.034 | 0.008 | 41.278 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | B | 230 | ASN | 0 | 0.028 | 0.018 | 39.007 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | B | 231 | CYS | 0 | -0.025 | 0.000 | 40.057 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | B | 232 | GLN | 0 | 0.026 | 0.007 | 42.815 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | B | 233 | ILE | 0 | 0.000 | -0.002 | 45.645 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | B | 234 | LEU | 0 | 0.019 | 0.011 | 42.467 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | B | 235 | ILE | 0 | 0.000 | 0.011 | 45.111 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | B | 236 | ALA | 0 | -0.005 | 0.001 | 48.231 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | B | 237 | VAL | 0 | 0.007 | 0.020 | 49.361 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | B | 238 | SER | 0 | 0.029 | 0.016 | 49.196 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | B | 239 | TYR | 0 | -0.020 | -0.030 | 50.877 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | B | 240 | THR | 0 | -0.090 | -0.055 | 54.034 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | B | 241 | GLU | -1 | -0.930 | -0.965 | 51.620 | 5.993 | 5.993 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | B | 242 | LYS | 1 | 0.897 | 0.944 | 55.796 | -5.510 | -5.510 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | B | 243 | GLY | 0 | 0.013 | 0.007 | 56.824 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | B | 244 | GLN | 0 | -0.026 | -0.003 | 58.616 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | B | 245 | TYR | 0 | 0.135 | 0.058 | 58.290 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | B | 246 | GLU | -1 | -0.847 | -0.912 | 58.743 | 5.161 | 5.161 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | B | 247 | GLU | -1 | -0.954 | -0.976 | 53.242 | 5.978 | 5.978 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | B | 248 | ALA | 0 | 0.105 | 0.059 | 54.286 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | B | 249 | LEU | 0 | -0.039 | -0.031 | 54.593 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | B | 250 | LYS | 1 | 0.883 | 0.945 | 55.642 | -5.494 | -5.494 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | B | 251 | MET | 0 | 0.041 | 0.039 | 48.704 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | B | 252 | TYR | 0 | 0.036 | -0.017 | 50.951 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | B | 253 | GLU | -1 | -0.854 | -0.913 | 52.973 | 5.622 | 5.622 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | B | 254 | SER | 0 | -0.073 | -0.042 | 50.021 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | B | 255 | ILE | 0 | -0.043 | -0.019 | 47.731 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | B | 256 | LEU | 0 | -0.016 | -0.001 | 49.723 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | B | 257 | ARG | 1 | 0.803 | 0.884 | 52.339 | -5.711 | -5.711 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | B | 258 | GLU | -1 | -0.794 | -0.850 | 45.473 | 7.166 | 7.166 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | B | 259 | ALA | 0 | -0.001 | 0.012 | 48.016 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | B | 260 | THR | 0 | -0.015 | -0.027 | 41.463 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | B | 261 | SER | 0 | -0.064 | -0.032 | 44.149 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | B | 262 | PHE | 0 | 0.020 | 0.002 | 39.543 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | B | 263 | ALA | 0 | 0.004 | -0.009 | 38.521 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | B | 264 | ASP | -1 | -0.784 | -0.908 | 40.572 | 7.639 | 7.639 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | B | 265 | LYS | 1 | 0.819 | 0.906 | 42.919 | -6.956 | -6.956 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | B | 266 | ASP | -1 | -0.787 | -0.900 | 44.832 | 6.767 | 6.767 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | B | 267 | VAL | 0 | 0.031 | 0.015 | 44.276 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | B | 268 | LEU | 0 | 0.012 | 0.005 | 42.454 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | B | 269 | LEU | 0 | -0.008 | -0.001 | 46.691 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | B | 270 | ALA | 0 | 0.043 | 0.032 | 49.825 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | B | 271 | ILE | 0 | 0.032 | 0.030 | 47.646 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | B | 272 | THR | 0 | -0.023 | -0.020 | 49.481 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | B | 273 | LEU | 0 | -0.046 | -0.030 | 51.892 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | B | 274 | SER | 0 | 0.017 | 0.015 | 53.486 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | B | 275 | ASN | 0 | 0.047 | 0.039 | 51.931 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | B | 276 | MET | 0 | -0.019 | -0.001 | 54.918 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | B | 277 | GLY | 0 | 0.014 | 0.006 | 57.851 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | B | 278 | SER | 0 | 0.027 | -0.012 | 57.993 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | B | 279 | ILE | 0 | -0.059 | -0.026 | 56.483 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | B | 280 | TYR | 0 | -0.042 | -0.043 | 60.589 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | B | 281 | TYR | 0 | 0.028 | 0.026 | 63.121 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | B | 282 | LYS | 1 | 0.908 | 0.959 | 63.167 | -5.078 | -5.078 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | B | 283 | LYS | 1 | 0.751 | 0.861 | 63.167 | -5.124 | -5.124 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | B | 284 | GLY | 0 | -0.024 | 0.002 | 66.665 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | B | 285 | LYS | 1 | 0.912 | 0.960 | 66.920 | -4.725 | -4.725 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | B | 286 | TYR | 0 | 0.104 | 0.040 | 66.961 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | B | 287 | GLN | 0 | 0.078 | 0.034 | 67.541 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | B | 288 | GLN | 0 | -0.016 | -0.019 | 64.669 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | B | 289 | ALA | 0 | 0.021 | 0.012 | 63.029 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | B | 290 | LYS | 1 | 0.821 | 0.895 | 62.676 | -4.564 | -4.564 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | B | 291 | LYS | 1 | 0.810 | 0.890 | 61.545 | -5.181 | -5.181 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | B | 292 | TYR | 0 | -0.018 | -0.009 | 58.466 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | B | 293 | TYR | 0 | -0.005 | -0.044 | 58.482 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | B | 294 | LEU | 0 | -0.021 | -0.004 | 59.068 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | B | 295 | ASP | -1 | -0.797 | -0.889 | 57.526 | 5.408 | 5.408 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | B | 296 | SER | 0 | -0.039 | -0.030 | 54.099 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | B | 297 | LEU | 0 | 0.013 | -0.008 | 54.675 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | B | 298 | GLN | 0 | -0.052 | -0.020 | 55.683 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | B | 299 | LEU | 0 | -0.050 | -0.017 | 51.037 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | B | 300 | GLN | 0 | -0.069 | -0.026 | 51.023 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | B | 301 | LYS | 1 | 0.832 | 0.909 | 44.817 | -7.008 | -7.008 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | B | 302 | GLN | 0 | -0.065 | -0.036 | 44.396 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | B | 303 | ILE | 0 | 0.020 | 0.006 | 49.693 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | B | 304 | ASP | -1 | -0.822 | -0.906 | 47.987 | 6.348 | 6.348 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | B | 305 | LEU | 0 | 0.022 | -0.009 | 48.941 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | B | 306 | ASN | 0 | -0.025 | -0.025 | 47.900 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | B | 307 | TYR | 0 | 0.024 | 0.030 | 51.921 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | B | 308 | LEU | 0 | 0.002 | -0.011 | 54.005 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | B | 309 | ASP | -1 | -0.816 | -0.872 | 54.559 | 5.556 | 5.556 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | B | 310 | THR | 0 | 0.004 | 0.005 | 55.347 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | B | 311 | ILE | 0 | 0.012 | 0.011 | 57.908 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | B | 312 | TYR | 0 | -0.017 | -0.009 | 60.055 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | B | 313 | GLU | -1 | -0.816 | -0.873 | 57.792 | 5.367 | 5.367 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | B | 314 | MET | 0 | -0.035 | -0.014 | 61.863 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | B | 315 | ALA | 0 | 0.003 | -0.004 | 63.562 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | B | 316 | LEU | 0 | -0.026 | -0.008 | 64.204 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | B | 317 | VAL | 0 | -0.038 | -0.026 | 64.900 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | B | 318 | CYS | 0 | -0.032 | -0.011 | 67.836 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | B | 319 | ILE | 0 | -0.021 | 0.003 | 69.767 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | B | 320 | LYS | 1 | 0.858 | 0.940 | 69.836 | -4.566 | -4.566 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | B | 321 | LEU | 0 | -0.085 | -0.038 | 69.627 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | B | 322 | GLU | -1 | -0.935 | -0.953 | 73.521 | 4.079 | 4.079 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | B | 323 | GLU | -1 | -0.819 | -0.895 | 70.914 | 4.509 | 4.509 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | B | 324 | LEU | 0 | 0.058 | 0.000 | 72.573 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | B | 325 | GLU | -1 | -0.822 | -0.894 | 73.250 | 4.245 | 4.245 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | B | 326 | GLU | -1 | -0.860 | -0.921 | 68.981 | 4.667 | 4.667 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | B | 327 | ALA | 0 | -0.008 | 0.000 | 68.586 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | B | 328 | ARG | 1 | 0.891 | 0.937 | 68.285 | -4.189 | -4.189 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | B | 329 | THR | 0 | -0.029 | -0.016 | 66.994 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | B | 330 | LEU | 0 | -0.031 | -0.020 | 63.104 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | B | 331 | ILE | 0 | 0.022 | 0.007 | 63.887 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | B | 332 | ASP | -1 | -0.832 | -0.919 | 64.732 | 4.638 | 4.638 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | B | 333 | LYS | 1 | 0.919 | 0.964 | 61.918 | -4.899 | -4.899 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | B | 334 | GLY | 0 | 0.029 | 0.019 | 60.168 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | B | 335 | ILE | 0 | -0.009 | -0.015 | 60.193 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | B | 336 | ASP | -1 | -0.896 | -0.939 | 61.411 | 5.061 | 5.061 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | B | 337 | ALA | 0 | -0.001 | 0.001 | 56.959 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | B | 338 | ALA | 0 | -0.014 | -0.013 | 56.442 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | B | 339 | LYS | 1 | 0.844 | 0.903 | 57.278 | -4.875 | -4.875 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | B | 340 | GLN | 0 | -0.079 | -0.025 | 54.678 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | B | 341 | GLU | -1 | -0.838 | -0.889 | 49.994 | 6.344 | 6.344 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | B | 342 | GLU | -1 | -0.918 | -0.958 | 53.044 | 5.530 | 5.530 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | B | 343 | ARG | 1 | 0.804 | 0.876 | 45.549 | -6.482 | -6.482 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | B | 344 | PHE | 0 | -0.014 | -0.008 | 51.362 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | B | 345 | ASN | 0 | 0.046 | 0.017 | 54.119 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | B | 346 | ALA | 0 | 0.002 | 0.005 | 56.159 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | B | 347 | LYS | 1 | 0.846 | 0.883 | 54.516 | -5.753 | -5.753 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | B | 348 | LEU | 0 | 0.028 | 0.030 | 58.339 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | B | 349 | TYR | 0 | 0.007 | -0.032 | 60.587 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | B | 350 | LEU | 0 | -0.016 | 0.000 | 59.867 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | B | 351 | LEU | 0 | -0.001 | 0.003 | 60.495 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | B | 352 | LEU | 0 | 0.008 | 0.020 | 64.390 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | B | 353 | MET | 0 | -0.044 | -0.017 | 66.315 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | B | 354 | LEU | 0 | -0.017 | 0.000 | 65.956 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | B | 355 | ARG | 1 | 0.832 | 0.904 | 68.639 | -4.472 | -4.472 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | B | 356 | TYR | 0 | 0.017 | -0.019 | 70.385 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | B | 357 | LYS | 1 | 0.802 | 0.916 | 71.215 | -4.474 | -4.474 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | B | 358 | TYR | 0 | -0.039 | -0.029 | 70.825 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | B | 359 | PHE | 0 | -0.058 | -0.025 | 71.555 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | B | 360 | GLU | -1 | -0.859 | -0.914 | 74.446 | 4.201 | 4.201 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | B | 361 | GLU | -1 | -0.851 | -0.909 | 77.174 | 3.807 | 3.807 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | B | 362 | ALA | 0 | 0.065 | 0.018 | 78.061 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | B | 363 | LYS | 1 | 0.765 | 0.873 | 78.545 | -3.844 | -3.844 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | B | 364 | ASP | -1 | -0.803 | -0.907 | 77.217 | 3.982 | 3.982 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | B | 365 | TYR | 0 | -0.047 | -0.039 | 70.750 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | B | 366 | LYS | 1 | 0.884 | 0.930 | 73.753 | -3.965 | -3.965 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | B | 367 | ALA | 0 | -0.011 | 0.000 | 74.824 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | B | 368 | PHE | 0 | 0.059 | 0.030 | 66.935 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | B | 369 | LEU | 0 | 0.031 | 0.009 | 69.783 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | B | 370 | GLU | -1 | -0.836 | -0.889 | 70.230 | 4.167 | 4.167 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | B | 371 | ASN | 0 | -0.090 | -0.062 | 71.526 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | B | 372 | GLU | -1 | -0.871 | -0.914 | 67.557 | 4.646 | 4.646 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | B | 373 | ALA | 0 | -0.013 | -0.001 | 66.164 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | B | 374 | ILE | 0 | -0.013 | -0.011 | 65.343 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | B | 375 | PRO | 0 | -0.073 | -0.026 | 65.487 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | B | 376 | LEU | 0 | 0.055 | 0.042 | 60.682 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | B | 377 | TYR | 0 | -0.040 | -0.022 | 59.808 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | B | 378 | LYS | 1 | 0.947 | 0.973 | 61.350 | -4.778 | -4.778 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | B | 379 | SER | 0 | -0.048 | -0.020 | 56.356 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | B | 380 | ALA | 0 | -0.031 | -0.017 | 54.333 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | B | 381 | GLY | 0 | 0.064 | 0.032 | 56.017 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | B | 382 | ASN | 0 | -0.060 | -0.047 | 54.637 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | B | 383 | LYS | 1 | 0.986 | 1.015 | 51.824 | -5.895 | -5.895 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | B | 384 | ILE | 0 | 0.034 | 0.006 | 57.911 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | B | 385 | GLU | -1 | -0.854 | -0.927 | 57.119 | 5.347 | 5.347 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | B | 386 | LEU | 0 | 0.042 | 0.024 | 61.177 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | B | 387 | LYS | 1 | 0.917 | 0.947 | 62.748 | -5.023 | -5.023 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | B | 388 | LYS | 1 | 0.834 | 0.907 | 63.922 | -4.809 | -4.809 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | B | 389 | VAL | 0 | 0.023 | 0.001 | 65.422 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | B | 390 | TYR | 0 | 0.008 | -0.002 | 66.536 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | B | 391 | VAL | 0 | 0.021 | 0.004 | 67.985 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | B | 392 | GLU | -1 | -0.718 | -0.797 | 69.025 | 4.422 | 4.422 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | B | 393 | LEU | 0 | 0.020 | 0.015 | 71.584 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | B | 394 | ALA | 0 | -0.017 | -0.008 | 73.136 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | B | 395 | GLU | -1 | -0.922 | -0.949 | 72.005 | 4.327 | 4.327 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | B | 396 | HIS | 0 | 0.007 | 0.013 | 75.677 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | B | 397 | PHE | 0 | -0.023 | -0.016 | 76.697 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | B | 398 | SER | 0 | -0.045 | -0.031 | 77.919 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | B | 399 | SER | 0 | -0.050 | -0.016 | 79.564 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | B | 400 | LEU | 0 | -0.027 | -0.010 | 81.464 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | B | 401 | SER | 0 | -0.055 | -0.027 | 83.868 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | B | 402 | ARG | 1 | 0.826 | 0.899 | 83.045 | -3.800 | -3.800 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | B | 403 | PHE | 0 | 0.069 | -0.001 | 81.530 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | B | 404 | GLU | -1 | -0.933 | -0.939 | 81.144 | 3.788 | 3.788 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | B | 405 | GLU | -1 | -0.796 | -0.902 | 79.247 | 3.873 | 3.873 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | B | 406 | SER | 0 | -0.064 | -0.037 | 77.479 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | B | 407 | ASN | 0 | 0.033 | -0.001 | 76.359 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | B | 408 | ARG | 1 | 0.878 | 0.957 | 74.699 | -4.101 | -4.101 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | B | 409 | TYR | 0 | -0.030 | -0.054 | 71.949 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | B | 410 | TYR | 0 | 0.046 | 0.015 | 71.679 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | B | 411 | ARG | 1 | 0.921 | 0.957 | 71.567 | -4.066 | -4.066 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | B | 412 | LEU | 0 | 0.014 | 0.017 | 69.403 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | B | 413 | VAL | 0 | -0.024 | -0.008 | 66.691 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | B | 414 | ILE | 0 | -0.042 | -0.025 | 66.312 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | B | 415 | ASP | -1 | -0.906 | -0.939 | 66.302 | 4.576 | 4.576 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | B | 416 | LEU | 0 | -0.054 | -0.017 | 61.659 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | B | 417 | MET | 0 | -0.073 | -0.016 | 61.793 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | B | 418 | ASN | 0 | -0.023 | -0.002 | 60.363 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |