FMODB ID: VK521
Calculation Name: 4J8D-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4J8D
Chain ID: A
UniProt ID: P50503
Base Structure: X-ray
Registration Date: 2023-09-26
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 | 161 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -1552210.956558 |
---|---|
FMO2-HF: Nuclear repulsion | 1487717.069178 |
FMO2-HF: Total energy | -64493.88738 |
FMO2-MP2: Total energy | -64680.881854 |
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(A:81:GLU)
Summations of interaction energy for
fragment #1(A:81:GLU)
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. |
-12.856 | -9.1530000000001 | 0.05 | -1.622 | -2.13 | 0.005 |
Interaction energy analysis for fragmet #1(A:81:GLU)
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 | A | 83 | ASP | -1 | -0.870 | -0.931 | 3.663 | 49.102 | 51.662 | 0.013 | -1.020 | -1.552 | 0.001 |
4 | A | 84 | ASN | 0 | -0.034 | -0.021 | 5.400 | -7.178 | -7.178 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 85 | GLU | -1 | -0.903 | -0.948 | 7.723 | 20.457 | 20.457 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 86 | GLY | 0 | 0.046 | 0.020 | 10.360 | -0.739 | -0.739 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 87 | VAL | 0 | -0.106 | -0.037 | 10.566 | -1.144 | -1.144 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 88 | ILE | 0 | -0.036 | -0.011 | 13.189 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 89 | GLU | -1 | -0.966 | -0.979 | 15.749 | 16.211 | 16.211 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 90 | ALA | 0 | -0.031 | -0.019 | 17.888 | -0.688 | -0.688 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 91 | ASP | -1 | -0.788 | -0.900 | 20.133 | 12.644 | 12.644 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 92 | THR | 0 | -0.045 | -0.026 | 23.838 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 93 | ASP | -1 | -0.913 | -0.955 | 26.010 | 10.801 | 10.801 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 94 | ALA | 0 | -0.034 | -0.021 | 29.473 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 95 | PRO | 0 | -0.049 | -0.041 | 31.616 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 96 | GLN | 0 | -0.035 | -0.030 | 30.515 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 97 | GLU | -1 | -0.886 | -0.950 | 34.500 | 7.769 | 7.769 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 98 | MET | 0 | -0.034 | -0.014 | 33.187 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 99 | GLY | 0 | 0.041 | 0.008 | 38.363 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 100 | ASP | -1 | -0.856 | -0.910 | 41.765 | 7.116 | 7.116 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 101 | GLU | -1 | -0.925 | -0.985 | 39.583 | 7.851 | 7.851 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 102 | ASN | 0 | -0.062 | -0.038 | 43.034 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 103 | ALA | 0 | 0.021 | 0.024 | 46.394 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 104 | GLU | -1 | -0.961 | -0.985 | 48.785 | 5.857 | 5.857 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 105 | ILE | 0 | -0.024 | -0.016 | 46.529 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 106 | THR | 0 | 0.029 | 0.001 | 50.954 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 107 | GLU | -1 | -0.861 | -0.936 | 52.949 | 5.722 | 5.722 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 108 | ALA | 0 | 0.043 | 0.021 | 53.953 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 109 | MET | 0 | -0.017 | 0.025 | 50.402 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 110 | MET | 0 | -0.024 | -0.020 | 48.982 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 111 | ASP | -1 | -0.917 | -0.953 | 49.532 | 6.089 | 6.089 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 112 | GLU | -1 | -0.993 | -1.003 | 50.413 | 6.267 | 6.267 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 113 | ALA | 0 | -0.013 | -0.015 | 45.521 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 114 | ASN | 0 | -0.066 | -0.034 | 45.454 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 115 | GLU | -1 | -0.897 | -0.953 | 46.488 | 6.413 | 6.413 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 116 | LYS | 1 | 0.891 | 0.959 | 44.419 | -6.774 | -6.774 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 117 | LYS | 1 | 0.943 | 0.975 | 41.222 | -7.344 | -7.344 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 118 | GLY | 0 | -0.027 | -0.016 | 42.127 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 119 | ALA | 0 | 0.077 | 0.039 | 43.615 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 120 | ALA | 0 | -0.024 | -0.017 | 39.297 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 121 | ILE | 0 | -0.098 | -0.058 | 38.778 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 122 | ASP | -1 | -0.857 | -0.919 | 39.604 | 7.343 | 7.343 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 123 | ALA | 0 | -0.019 | -0.007 | 39.204 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 124 | LEU | 0 | -0.078 | -0.035 | 32.976 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 125 | ASN | 0 | -0.097 | -0.066 | 35.648 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 126 | ASP | -1 | -0.875 | -0.923 | 37.260 | 7.818 | 7.818 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 127 | GLY | 0 | -0.028 | 0.001 | 34.805 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 128 | GLU | -1 | -0.911 | -0.959 | 34.577 | 8.342 | 8.342 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 129 | LEU | 0 | -0.031 | -0.040 | 30.221 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 130 | GLN | 0 | 0.002 | -0.007 | 33.408 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 131 | LYS | 1 | 1.004 | 1.001 | 35.361 | -7.460 | -7.460 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 132 | ALA | 0 | 0.036 | 0.025 | 35.591 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 133 | ILE | 0 | -0.015 | -0.012 | 31.440 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 134 | ASP | -1 | -0.860 | -0.893 | 36.049 | 8.217 | 8.217 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 135 | LEU | 0 | -0.012 | -0.003 | 39.371 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 136 | PHE | 0 | -0.029 | -0.025 | 35.479 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 137 | THR | 0 | -0.032 | -0.057 | 37.813 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 138 | ASP | -1 | -0.929 | -0.963 | 39.729 | 7.224 | 7.224 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 139 | ALA | 0 | -0.020 | -0.003 | 41.992 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 140 | ILE | 0 | -0.041 | -0.030 | 37.227 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 141 | LYS | 1 | 0.924 | 0.965 | 41.693 | -7.215 | -7.215 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 142 | LEU | 0 | -0.023 | 0.010 | 44.281 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 143 | ASN | 0 | 0.003 | -0.013 | 44.258 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 144 | PRO | 0 | 0.044 | 0.035 | 42.100 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 145 | ARG | 1 | 0.840 | 0.923 | 41.420 | -6.650 | -6.650 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 146 | LEU | 0 | 0.018 | 0.012 | 41.701 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 147 | ALA | 0 | 0.077 | 0.031 | 36.965 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 148 | ILE | 0 | -0.015 | -0.022 | 36.581 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 149 | LEU | 0 | -0.010 | 0.002 | 36.745 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 150 | TYR | 0 | 0.022 | 0.011 | 34.462 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 151 | ALA | 0 | -0.031 | -0.017 | 32.429 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 152 | LYS | 1 | 0.881 | 0.931 | 32.030 | -8.036 | -8.036 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 153 | ARG | 1 | 0.854 | 0.902 | 33.195 | -8.884 | -8.884 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 154 | ALA | 0 | 0.006 | 0.004 | 28.741 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 155 | SER | 0 | -0.053 | -0.017 | 28.256 | 0.423 | 0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 156 | VAL | 0 | -0.006 | -0.007 | 28.638 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 157 | PHE | 0 | 0.037 | 0.003 | 27.818 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 158 | VAL | 0 | -0.028 | -0.009 | 22.843 | 0.448 | 0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 159 | LYS | 1 | 0.929 | 0.970 | 24.008 | -10.462 | -10.462 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 160 | LEU | 0 | -0.049 | -0.015 | 25.589 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 161 | GLN | 0 | -0.002 | -0.006 | 19.997 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 162 | LYS | 1 | 0.966 | 0.999 | 23.229 | -11.251 | -11.251 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 163 | PRO | 0 | 0.021 | 0.009 | 20.032 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 164 | ASN | 0 | -0.013 | -0.014 | 22.355 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 165 | ALA | 0 | 0.016 | 0.012 | 24.736 | -0.379 | -0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 166 | ALA | 0 | 0.023 | 0.022 | 25.282 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 167 | ILE | 0 | -0.042 | -0.041 | 22.010 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 168 | ARG | 1 | 0.939 | 0.985 | 26.590 | -11.409 | -11.409 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 169 | ASP | -1 | -0.746 | -0.802 | 29.718 | 9.279 | 9.279 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 170 | CYS | 0 | -0.076 | -0.039 | 28.179 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 171 | ASP | -1 | -0.879 | -0.955 | 27.896 | 11.096 | 11.096 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 172 | ARG | 1 | 0.931 | 0.982 | 30.568 | -8.564 | -8.564 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 173 | ALA | 0 | -0.026 | -0.021 | 32.983 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 174 | ILE | 0 | -0.021 | -0.019 | 29.079 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 175 | GLU | -1 | -0.974 | -0.985 | 33.418 | 8.612 | 8.612 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 176 | ILE | 0 | -0.090 | -0.015 | 35.427 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 177 | ASN | 0 | 0.014 | -0.002 | 36.899 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 178 | PRO | 0 | -0.023 | -0.010 | 33.654 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 179 | ASP | -1 | -0.845 | -0.933 | 33.610 | 8.441 | 8.441 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 180 | SER | 0 | -0.047 | -0.008 | 35.185 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 181 | ALA | 0 | 0.106 | 0.036 | 31.368 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 182 | GLN | 0 | -0.013 | -0.015 | 30.224 | 0.541 | 0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 183 | PRO | 0 | 0.015 | 0.001 | 29.503 | 0.433 | 0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 184 | TYR | 0 | -0.021 | -0.012 | 26.716 | 0.468 | 0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 185 | LYS | 1 | 0.809 | 0.889 | 25.428 | -10.550 | -10.550 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 186 | TRP | 0 | 0.015 | -0.005 | 24.682 | 0.849 | 0.849 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 187 | ARG | 1 | 0.868 | 0.927 | 24.212 | -11.247 | -11.247 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 188 | GLY | 0 | 0.022 | 0.011 | 21.583 | 0.579 | 0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 189 | LYS | 1 | 0.850 | 0.923 | 20.150 | -12.769 | -12.769 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 190 | ALA | 0 | 0.017 | 0.018 | 19.659 | 0.818 | 0.818 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 191 | HIS | 1 | 0.909 | 0.936 | 18.242 | -14.527 | -14.527 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 192 | ARG | 1 | 0.806 | 0.873 | 12.925 | -20.718 | -20.718 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 193 | LEU | 0 | -0.025 | -0.010 | 15.094 | 1.361 | 1.361 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 194 | LEU | 0 | -0.002 | 0.004 | 15.621 | 0.860 | 0.860 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 195 | GLY | 0 | 0.036 | 0.032 | 12.484 | 0.975 | 0.975 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 196 | HIS | 0 | -0.018 | 0.014 | 12.398 | 0.579 | 0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 197 | TRP | 0 | -0.018 | -0.011 | 8.069 | -2.768 | -2.768 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 198 | GLU | -1 | -0.855 | -0.964 | 13.185 | 17.711 | 17.711 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 199 | GLU | -1 | -0.959 | -0.985 | 15.256 | 16.411 | 16.411 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 200 | ALA | 0 | 0.013 | 0.008 | 16.654 | -0.908 | -0.908 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 201 | ALA | 0 | -0.013 | -0.016 | 16.142 | -0.672 | -0.672 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 202 | ARG | 1 | 0.894 | 0.953 | 18.184 | -14.342 | -14.342 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 203 | ASP | -1 | -0.772 | -0.875 | 21.208 | 12.589 | 12.589 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 204 | LEU | 0 | 0.043 | 0.027 | 19.425 | -0.585 | -0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 205 | ALA | 0 | 0.030 | 0.013 | 21.972 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 206 | LEU | 0 | -0.079 | -0.025 | 23.797 | -0.437 | -0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 207 | ALA | 0 | 0.049 | 0.010 | 26.317 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 208 | CYS | 0 | -0.078 | -0.037 | 25.064 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 209 | LYS | 1 | 0.924 | 0.953 | 27.835 | -10.465 | -10.465 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 210 | LEU | 0 | -0.074 | -0.021 | 30.242 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 211 | ASP | -1 | -0.954 | -0.985 | 31.393 | 8.703 | 8.703 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 212 | TYR | 0 | -0.079 | -0.020 | 26.795 | 0.551 | 0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 213 | ASP | -1 | -0.708 | -0.820 | 28.106 | 10.138 | 10.138 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 214 | GLU | -1 | -0.873 | -0.972 | 26.711 | 10.767 | 10.767 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 215 | ASP | -1 | -0.927 | -0.952 | 24.658 | 11.992 | 11.992 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 216 | ALA | 0 | -0.049 | -0.037 | 23.204 | 0.653 | 0.653 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 217 | SER | 0 | 0.061 | 0.042 | 22.511 | 0.872 | 0.872 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 218 | ALA | 0 | -0.023 | -0.008 | 20.882 | 0.640 | 0.640 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 219 | MET | 0 | 0.030 | 0.026 | 17.354 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 220 | LEU | 0 | 0.020 | 0.023 | 17.514 | 1.072 | 1.072 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 221 | ARG | 1 | 0.886 | 0.922 | 17.477 | -12.694 | -12.694 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 222 | GLU | -1 | -0.822 | -0.872 | 13.288 | 21.605 | 21.605 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 223 | VAL | 0 | 0.016 | 0.000 | 12.980 | 1.822 | 1.822 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 224 | GLN | 0 | -0.002 | -0.005 | 13.410 | 1.446 | 1.446 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 225 | PRO | 0 | 0.034 | 0.020 | 10.723 | 0.534 | 0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 226 | ARG | 1 | 0.898 | 0.955 | 8.441 | -25.449 | -25.449 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 227 | ALA | 0 | 0.036 | 0.009 | 9.456 | 1.217 | 1.217 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 228 | GLN | 0 | -0.025 | -0.012 | 12.081 | -0.481 | -0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 229 | LYS | 1 | 0.897 | 0.950 | 3.420 | -55.510 | -54.367 | 0.037 | -0.602 | -0.578 | 0.004 |
150 | A | 230 | ILE | 0 | 0.000 | -0.005 | 7.608 | 0.823 | 0.823 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 231 | ALA | 0 | 0.089 | 0.060 | 8.550 | -0.726 | -0.726 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 232 | GLU | -1 | -1.005 | -1.023 | 10.075 | 20.171 | 20.171 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 233 | HIS | 0 | -0.059 | -0.033 | 6.780 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 234 | ARG | 1 | 0.930 | 0.952 | 8.911 | -20.960 | -20.960 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 235 | ARG | 1 | 0.973 | 0.987 | 11.695 | -18.453 | -18.453 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 236 | LYS | 1 | 0.862 | 0.928 | 9.643 | -24.646 | -24.646 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 237 | TYR | 0 | -0.010 | 0.016 | 11.160 | -0.420 | -0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 238 | GLU | -1 | -0.763 | -0.887 | 13.153 | 16.821 | 16.821 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 239 | ARG | 1 | 0.883 | 0.960 | 15.468 | -16.518 | -16.518 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 240 | LYS | 1 | 0.888 | 0.954 | 12.307 | -19.785 | -19.785 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 241 | ARG | 1 | 0.935 | 0.979 | 14.788 | -17.685 | -17.685 | 0.000 | 0.000 | 0.000 | 0.000 |