FMODB ID: N29LQ
Calculation Name: 4ZP4-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4ZP4
Chain ID: A
UniProt ID: P53762
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 | 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 | 261 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2894103.082181 |
---|---|
FMO2-HF: Nuclear repulsion | 2785816.826952 |
FMO2-HF: Total energy | -108286.255229 |
FMO2-MP2: Total energy | -108595.396513 |
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:98:GLU)
Summations of interaction energy for
fragment #1(A:98: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. |
-275.704 | -266.577 | 11.868 | -9.457 | -11.54 | 0.113 |
Interaction energy analysis for fragmet #1(A:98: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 | 100 | ARG | 1 | 0.949 | 0.966 | 1.963 | -118.581 | -113.113 | 10.686 | -7.628 | -8.526 | 0.100 |
4 | A | 101 | ARG | 1 | 0.977 | 0.992 | 2.504 | -60.225 | -56.945 | 1.175 | -1.746 | -2.710 | 0.013 |
5 | A | 102 | ARG | 1 | 0.984 | 0.994 | 3.912 | -40.361 | -39.982 | 0.007 | -0.083 | -0.304 | 0.000 |
6 | A | 103 | ASN | 0 | 0.036 | 0.010 | 6.631 | -3.150 | -3.150 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 104 | LYS | 1 | 0.972 | 0.986 | 7.309 | -30.006 | -30.006 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 105 | MET | 0 | -0.004 | 0.019 | 8.616 | -3.257 | -3.257 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 106 | THR | 0 | 0.018 | 0.006 | 10.556 | -2.635 | -2.635 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 107 | ALA | 0 | 0.021 | 0.032 | 11.839 | -1.721 | -1.721 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 108 | TYR | 0 | 0.065 | 0.032 | 11.155 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 109 | ILE | 0 | -0.048 | -0.024 | 14.344 | -1.220 | -1.220 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 110 | THR | 0 | -0.101 | -0.060 | 15.879 | -0.829 | -0.829 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 111 | GLU | -1 | -0.883 | -0.947 | 17.240 | 17.199 | 17.199 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 112 | LEU | 0 | 0.007 | -0.017 | 18.310 | -0.893 | -0.893 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 113 | SER | 0 | -0.013 | -0.029 | 20.508 | -0.571 | -0.571 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 114 | ASP | -1 | -0.937 | -0.963 | 21.071 | 14.427 | 14.427 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 115 | MET | 0 | -0.015 | -0.011 | 23.010 | -0.745 | -0.745 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 116 | VAL | 0 | -0.039 | 0.000 | 24.375 | -0.535 | -0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 117 | PRO | 0 | 0.113 | 0.068 | 26.569 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 118 | THR | 0 | 0.011 | -0.008 | 29.849 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 119 | CYS | 0 | -0.028 | -0.017 | 25.130 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 120 | SER | 0 | -0.051 | -0.008 | 26.663 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 121 | ALA | 0 | -0.075 | -0.031 | 27.554 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 122 | LEU | 0 | -0.059 | -0.023 | 28.009 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 123 | ALA | 0 | -0.005 | 0.000 | 29.582 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 124 | ARG | 1 | 0.956 | 0.970 | 26.818 | -11.257 | -11.257 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 125 | LYS | 1 | 0.990 | 0.989 | 20.195 | -15.569 | -15.569 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 126 | PRO | 0 | 0.045 | 0.024 | 24.143 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 127 | ASP | -1 | -0.786 | -0.882 | 20.994 | 14.473 | 14.473 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 128 | LYS | 1 | 0.986 | 0.994 | 12.649 | -21.006 | -21.006 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 129 | LEU | 0 | -0.023 | -0.026 | 19.007 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 130 | THR | 0 | -0.012 | -0.029 | 21.437 | -0.592 | -0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 131 | ILE | 0 | 0.042 | 0.037 | 20.095 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 132 | LEU | 0 | -0.011 | -0.010 | 17.467 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 133 | ARG | 1 | 0.919 | 0.953 | 21.687 | -11.679 | -11.679 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 134 | MET | 0 | -0.033 | -0.005 | 24.921 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 135 | ALA | 0 | 0.061 | 0.033 | 23.322 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 136 | VAL | 0 | -0.031 | -0.012 | 24.255 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 137 | SER | 0 | -0.035 | -0.034 | 26.661 | -0.433 | -0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 138 | HIS | 0 | 0.023 | 0.013 | 27.785 | -0.551 | -0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 139 | MET | 0 | 0.016 | 0.008 | 24.132 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 140 | LYS | 1 | 0.917 | 1.006 | 29.542 | -9.995 | -9.995 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 141 | SER | 0 | -0.019 | 0.003 | 31.758 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 142 | LEU | 0 | -0.067 | -0.056 | 29.939 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 159 | LEU | 0 | -0.036 | -0.012 | 30.068 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 160 | THR | 0 | -0.068 | -0.067 | 31.322 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 161 | ASP | -1 | -0.856 | -0.939 | 34.997 | 8.141 | 8.141 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 162 | GLN | 0 | -0.013 | -0.021 | 37.645 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 163 | GLU | -1 | -0.786 | -0.877 | 33.640 | 9.354 | 9.354 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 164 | LEU | 0 | -0.030 | 0.016 | 33.657 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 165 | LYS | 1 | 0.816 | 0.892 | 35.809 | -7.286 | -7.286 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 166 | HIS | 0 | 0.007 | -0.018 | 37.965 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 167 | LEU | 0 | 0.013 | 0.011 | 32.044 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 168 | ILE | 0 | -0.061 | -0.010 | 36.243 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 169 | LEU | 0 | 0.009 | 0.015 | 38.468 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 170 | GLU | -1 | -0.918 | -0.956 | 35.925 | 8.496 | 8.496 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 171 | ALA | 0 | -0.076 | -0.040 | 35.307 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 172 | ALA | 0 | -0.100 | -0.062 | 37.189 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 173 | ASP | -1 | -0.796 | -0.901 | 39.883 | 6.967 | 6.967 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 174 | GLY | 0 | -0.025 | -0.030 | 42.059 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 175 | PHE | 0 | -0.015 | -0.008 | 43.521 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 176 | LEU | 0 | -0.038 | -0.022 | 43.094 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 177 | PHE | 0 | 0.021 | 0.001 | 46.089 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 178 | ILE | 0 | -0.041 | -0.031 | 47.435 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 179 | VAL | 0 | 0.021 | 0.020 | 50.878 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 180 | SER | 0 | 0.009 | -0.019 | 53.964 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 181 | CYS | 0 | -0.057 | -0.038 | 54.072 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 182 | GLU | -1 | -0.935 | -0.944 | 56.624 | 5.072 | 5.072 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 183 | THR | 0 | 0.013 | -0.014 | 60.096 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 184 | GLY | 0 | 0.051 | 0.024 | 57.861 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 185 | ARG | 1 | 0.881 | 0.958 | 58.561 | -5.052 | -5.052 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 186 | VAL | 0 | 0.012 | 0.003 | 54.212 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 187 | VAL | 0 | -0.054 | -0.041 | 52.818 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 188 | TYR | 0 | -0.004 | -0.021 | 47.435 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 189 | VAL | 0 | 0.023 | 0.029 | 50.755 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 190 | SER | 0 | 0.042 | 0.028 | 45.854 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 191 | ASP | -1 | -0.735 | -0.872 | 47.014 | 6.822 | 6.822 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 192 | SER | 0 | 0.027 | -0.001 | 45.296 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 193 | VAL | 0 | 0.019 | 0.022 | 47.415 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 194 | THR | 0 | -0.038 | -0.017 | 50.434 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 195 | PRO | 0 | -0.051 | -0.023 | 46.816 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 196 | VAL | 0 | -0.004 | 0.017 | 46.043 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 197 | LEU | 0 | -0.036 | -0.056 | 48.721 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 198 | ASN | 0 | -0.020 | 0.010 | 52.239 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 199 | GLN | 0 | 0.035 | -0.004 | 53.598 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 200 | PRO | 0 | 0.029 | 0.026 | 54.094 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 201 | GLN | 0 | 0.029 | 0.022 | 51.495 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 202 | SER | 0 | -0.017 | -0.023 | 54.845 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 203 | GLU | -1 | -0.917 | -0.958 | 58.004 | 5.207 | 5.207 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 204 | TRP | 0 | 0.021 | -0.007 | 52.970 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 205 | PHE | 0 | -0.110 | -0.037 | 54.495 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 206 | GLY | 0 | 0.011 | 0.002 | 56.762 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 207 | SER | 0 | 0.018 | 0.015 | 58.677 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 208 | THR | 0 | 0.010 | -0.018 | 59.363 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 209 | LEU | 0 | 0.035 | 0.025 | 53.823 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 210 | TYR | 0 | -0.006 | -0.014 | 57.831 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 211 | ASP | -1 | -0.840 | -0.907 | 60.790 | 5.078 | 5.078 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 212 | GLN | 0 | -0.058 | -0.033 | 57.016 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 213 | VAL | 0 | -0.045 | -0.009 | 56.028 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 214 | HIS | 0 | 0.043 | 0.023 | 58.583 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 215 | PRO | 0 | 0.037 | 0.021 | 60.566 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 216 | ASP | -1 | -0.803 | -0.906 | 61.209 | 5.095 | 5.095 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 217 | ASP | -1 | -0.852 | -0.906 | 56.713 | 5.771 | 5.771 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 218 | VAL | 0 | 0.016 | 0.014 | 58.575 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 219 | ASP | -1 | -0.803 | -0.896 | 60.482 | 5.053 | 5.053 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 220 | LYS | 1 | 0.829 | 0.899 | 53.867 | -5.804 | -5.804 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 221 | LEU | 0 | -0.028 | -0.019 | 54.974 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 222 | ARG | 1 | 0.881 | 0.918 | 57.113 | -4.978 | -4.978 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 223 | GLU | -1 | -0.975 | -0.968 | 56.921 | 5.486 | 5.486 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 224 | GLN | 0 | -0.033 | -0.015 | 51.250 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 225 | LEU | 0 | -0.049 | -0.021 | 53.693 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 226 | SER | 0 | 0.050 | 0.050 | 55.969 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 227 | THR | 0 | -0.035 | -0.027 | 55.607 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 228 | SER | 0 | -0.014 | -0.008 | 51.503 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 259 | SER | 0 | 0.050 | 0.024 | 46.577 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 260 | ARG | 1 | 0.864 | 0.925 | 40.031 | -7.561 | -7.561 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 261 | ARG | 1 | 0.879 | 0.937 | 45.444 | -6.275 | -6.275 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 262 | SER | 0 | -0.044 | -0.034 | 44.738 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 263 | PHE | 0 | 0.013 | 0.016 | 46.815 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 264 | ILE | 0 | 0.055 | 0.030 | 46.927 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 265 | CYS | 0 | -0.097 | -0.033 | 50.155 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 266 | ARG | 1 | 0.841 | 0.901 | 52.518 | -5.405 | -5.405 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 267 | MET | 0 | 0.009 | 0.004 | 51.708 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 268 | ARG | 1 | 0.902 | 0.948 | 55.710 | -5.238 | -5.238 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 269 | CYS | 0 | 0.015 | 0.019 | 54.229 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 270 | GLY | 0 | -0.004 | 0.018 | 56.939 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 271 | THR | 0 | -0.023 | -0.008 | 58.007 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 301 | PRO | 0 | 0.000 | -0.027 | 63.159 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 302 | HIS | 0 | -0.002 | 0.015 | 58.789 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 303 | PHE | 0 | 0.013 | -0.005 | 57.325 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 304 | VAL | 0 | 0.035 | 0.022 | 51.971 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 305 | VAL | 0 | -0.031 | -0.019 | 49.576 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 306 | VAL | 0 | 0.026 | 0.015 | 48.342 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 307 | HIS | 0 | -0.038 | -0.033 | 44.813 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 308 | CYS | 0 | -0.008 | 0.005 | 45.861 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 309 | THR | 0 | -0.017 | -0.011 | 41.760 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 310 | GLY | 0 | 0.074 | 0.035 | 44.221 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 311 | TYR | 0 | -0.067 | -0.043 | 42.664 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 312 | ILE | 0 | 0.043 | 0.028 | 46.115 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 313 | LYS | 1 | 0.937 | 0.984 | 47.151 | -6.450 | -6.450 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 314 | ALA | 0 | 0.006 | -0.002 | 49.159 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 315 | TRP | 0 | 0.035 | 0.008 | 51.132 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 334 | LYS | 1 | 0.991 | 0.989 | 58.275 | -5.300 | -5.300 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 335 | PHE | 0 | -0.032 | -0.019 | 53.345 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 336 | CYS | 0 | 0.001 | 0.044 | 52.019 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 337 | LEU | 0 | -0.012 | -0.004 | 48.956 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 338 | VAL | 0 | -0.025 | -0.002 | 44.742 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 339 | ALA | 0 | 0.015 | -0.007 | 45.726 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 340 | ILE | 0 | 0.004 | 0.000 | 40.790 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 341 | GLY | 0 | 0.021 | 0.026 | 44.893 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 342 | ARG | 1 | 0.869 | 0.938 | 40.998 | -7.477 | -7.477 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 343 | LEU | 0 | 0.060 | 0.050 | 44.778 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 344 | GLN | 0 | -0.015 | -0.006 | 44.037 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 345 | VAL | 0 | 0.033 | 0.021 | 41.242 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 346 | THR | 0 | -0.004 | 0.000 | 44.201 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 360 | PRO | 0 | -0.022 | -0.033 | 66.528 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 361 | THR | 0 | 0.030 | 0.026 | 63.786 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 362 | GLU | -1 | -0.914 | -0.957 | 61.401 | 5.253 | 5.253 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 363 | PHE | 0 | -0.027 | -0.015 | 65.024 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 364 | ILE | 0 | -0.006 | -0.007 | 59.024 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 365 | SER | 0 | -0.026 | -0.025 | 62.930 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 366 | ARG | 1 | 0.915 | 0.974 | 57.280 | -5.412 | -5.412 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 367 | HIS | 0 | 0.036 | 0.024 | 61.833 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 368 | ASN | 0 | 0.059 | 0.045 | 61.848 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 369 | ILE | 0 | 0.051 | 0.000 | 60.482 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 370 | GLU | -1 | -0.865 | -0.939 | 63.458 | 4.901 | 4.901 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 371 | GLY | 0 | 0.041 | 0.032 | 66.363 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 372 | ILE | 0 | -0.046 | -0.006 | 67.759 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 373 | PHE | 0 | -0.014 | 0.002 | 66.697 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 374 | THR | 0 | 0.008 | -0.006 | 62.895 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 375 | PHE | 0 | -0.039 | -0.028 | 61.183 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 376 | VAL | 0 | 0.029 | 0.016 | 64.516 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 377 | ASP | -1 | -0.721 | -0.809 | 63.255 | 5.073 | 5.073 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 378 | HIS | 0 | 0.060 | 0.005 | 64.294 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 379 | ARG | 1 | 0.833 | 0.896 | 61.797 | -5.231 | -5.231 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 380 | CYS | 0 | -0.022 | 0.015 | 68.553 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 381 | VAL | 0 | 0.018 | 0.013 | 70.475 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 382 | ALA | 0 | -0.046 | -0.019 | 70.796 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 383 | THR | 0 | -0.030 | 0.003 | 68.638 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 384 | VAL | 0 | 0.007 | -0.009 | 71.939 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 385 | GLY | 0 | 0.017 | 0.009 | 74.516 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 386 | TYR | 0 | -0.115 | -0.080 | 74.474 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 387 | GLN | 0 | 0.024 | 0.008 | 74.170 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 388 | PRO | 0 | 0.100 | 0.038 | 69.671 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 389 | GLN | 0 | 0.063 | 0.019 | 71.673 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 390 | GLU | -1 | -0.845 | -0.921 | 73.833 | 4.113 | 4.113 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 391 | LEU | 0 | -0.023 | 0.011 | 71.008 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 392 | LEU | 0 | -0.028 | -0.022 | 67.315 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 393 | GLY | 0 | -0.019 | -0.009 | 70.111 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 394 | LYS | 1 | 0.837 | 0.937 | 71.726 | -4.365 | -4.365 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 395 | ASN | 0 | -0.009 | -0.027 | 70.504 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 396 | ILE | 0 | 0.041 | 0.022 | 67.801 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 397 | VAL | 0 | -0.003 | -0.019 | 71.292 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 398 | GLU | -1 | -0.893 | -0.935 | 73.590 | 4.233 | 4.233 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 399 | PHE | 0 | -0.063 | -0.040 | 73.864 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 400 | CYS | 0 | -0.023 | 0.019 | 73.832 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 401 | HIS | 0 | 0.063 | 0.044 | 75.859 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 402 | PRO | 0 | 0.031 | 0.001 | 77.733 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 403 | GLU | -1 | -0.874 | -0.913 | 79.013 | 4.053 | 4.053 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 404 | ASP | -1 | -0.749 | -0.876 | 74.407 | 4.327 | 4.327 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 405 | GLN | 0 | -0.067 | -0.051 | 73.891 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 406 | GLN | 0 | -0.010 | -0.005 | 71.442 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 407 | LEU | 0 | 0.134 | 0.068 | 70.017 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 408 | LEU | 0 | 0.018 | 0.030 | 68.269 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 409 | ARG | 1 | 0.905 | 0.934 | 68.227 | -4.309 | -4.309 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 410 | ASP | -1 | -0.869 | -0.914 | 67.823 | 4.708 | 4.708 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 411 | SER | 0 | -0.026 | -0.036 | 64.299 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 412 | PHE | 0 | -0.044 | -0.032 | 63.848 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 413 | GLN | 0 | -0.049 | -0.013 | 63.547 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 414 | GLN | 0 | -0.028 | -0.017 | 61.259 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 415 | VAL | 0 | 0.049 | 0.031 | 59.314 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 416 | VAL | 0 | -0.006 | 0.014 | 58.050 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 417 | LYS | 1 | 0.921 | 0.958 | 57.644 | -5.156 | -5.156 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 418 | LEU | 0 | -0.083 | -0.031 | 56.219 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 419 | LYS | 1 | 0.884 | 0.920 | 50.997 | -6.232 | -6.232 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 420 | GLY | 0 | -0.014 | -0.001 | 51.750 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 421 | GLN | 0 | -0.055 | -0.022 | 50.927 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 422 | VAL | 0 | -0.021 | -0.021 | 54.032 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 423 | LEU | 0 | -0.005 | 0.010 | 56.723 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 424 | SER | 0 | -0.003 | -0.017 | 60.113 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 425 | VAL | 0 | -0.018 | -0.001 | 62.848 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 426 | MET | 0 | -0.031 | -0.028 | 66.533 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 427 | PHE | 0 | -0.026 | -0.014 | 68.937 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 428 | ARG | 1 | 0.783 | 0.865 | 72.854 | -4.129 | -4.129 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 429 | PHE | 0 | 0.017 | -0.010 | 71.735 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 430 | ARG | 1 | 0.881 | 0.956 | 75.600 | -4.198 | -4.198 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 431 | SER | 0 | 0.044 | 0.017 | 77.748 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 432 | LYS | 1 | 0.877 | 0.941 | 78.741 | -4.105 | -4.105 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 433 | THR | 0 | -0.018 | -0.021 | 80.408 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 434 | ARG | 1 | 0.886 | 0.939 | 82.186 | -3.899 | -3.899 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 435 | GLU | -1 | -0.924 | -0.937 | 81.776 | 3.942 | 3.942 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 436 | TRP | 0 | 0.009 | -0.009 | 78.768 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 437 | LEU | 0 | 0.020 | 0.003 | 75.619 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 438 | TRP | 0 | 0.000 | 0.025 | 73.656 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 439 | MET | 0 | -0.011 | 0.003 | 69.291 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 440 | ARG | 1 | 0.933 | 0.972 | 61.104 | -5.201 | -5.201 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 441 | THR | 0 | 0.001 | -0.005 | 64.970 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 442 | SER | 0 | -0.027 | 0.000 | 59.890 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 443 | SER | 0 | 0.010 | -0.004 | 59.682 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 444 | PHE | 0 | 0.039 | 0.025 | 53.050 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 445 | THR | 0 | -0.023 | -0.008 | 55.632 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 446 | PHE | 0 | -0.005 | 0.001 | 50.734 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 447 | GLN | 0 | 0.046 | 0.010 | 50.323 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 448 | ASN | 0 | -0.034 | -0.023 | 48.943 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 449 | PRO | 0 | 0.006 | 0.001 | 44.865 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 450 | TYR | 0 | -0.072 | -0.019 | 42.900 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 451 | SER | 0 | 0.030 | -0.010 | 45.777 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 452 | ASP | -1 | -0.827 | -0.904 | 47.848 | 6.480 | 6.480 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 453 | GLU | -1 | -0.936 | -0.959 | 49.679 | 5.798 | 5.798 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 454 | ILE | 0 | -0.049 | -0.024 | 52.899 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 455 | GLU | -1 | -0.882 | -0.927 | 53.056 | 5.933 | 5.933 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 456 | TYR | 0 | -0.038 | -0.031 | 54.569 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 457 | ILE | 0 | -0.013 | -0.001 | 57.431 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 458 | ILE | 0 | -0.042 | -0.006 | 55.003 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 459 | CYS | 0 | -0.026 | -0.021 | 59.083 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 460 | THR | 0 | -0.038 | -0.013 | 59.812 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 461 | ASN | 0 | 0.001 | -0.026 | 62.139 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 462 | THR | 0 | -0.001 | -0.016 | 64.114 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 463 | ASN | 0 | -0.007 | -0.011 | 66.800 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 464 | VAL | 0 | -0.006 | 0.005 | 69.119 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |