FMODB ID: 7JRYK
Calculation Name: 1FGU-A-Xray309
Preferred Name: Replication protein A 70 kDa DNA-binding subunit
Target Type: SINGLE PROTEIN
Ligand Name:
ligand 3-letter code:
PDB ID: 1FGU
Chain ID: A
ChEMBL ID: CHEMBL1764940
UniProt ID: P27694
Base Structure: X-ray
Registration Date: 2021-09-06
Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20200116 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 247 |
LigandCharge | |
Software | ABINIT-MP - Open Ver.1 Rev. 15 / 20190524 |
Total energy (hartree)
FMO2-HF: Electronic energy | -2901110.981553 |
---|---|
FMO2-HF: Nuclear repulsion | 2804804.414275 |
FMO2-HF: Total energy | -96306.567277 |
FMO2-MP2: Total energy | -96588.263731 |
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:181:MET )
Summations of interaction energy for
fragment #1(A:181:MET )
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. |
-32.442 | -35.241 | 20.868 | -6.716 | -11.353 | -0.002 |
Interaction energy analysis for fragmet #1(A:181:MET )
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 | 183 | LYS | 1 | 0.889 | 0.973 | 1.962 | -21.801 | -18.207 | 3.817 | -3.175 | -4.236 | 0.020 |
4 | A | 184 | VAL | 0 | 0.006 | -0.019 | 4.293 | -0.112 | 0.110 | 0.000 | -0.025 | -0.197 | 0.000 |
5 | A | 185 | VAL | 0 | -0.046 | -0.013 | 6.537 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 186 | PRO | 0 | 0.056 | 0.021 | 10.251 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 187 | ILE | 0 | 0.040 | 0.018 | 12.781 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 188 | ALA | 0 | -0.035 | -0.012 | 14.409 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 189 | SER | 0 | -0.058 | -0.032 | 14.437 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 190 | LEU | 0 | -0.051 | -0.008 | 12.484 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 191 | THR | 0 | 0.018 | 0.003 | 16.391 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 192 | PRO | 0 | -0.052 | -0.033 | 18.597 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 193 | TYR | 0 | -0.044 | -0.028 | 19.306 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 194 | GLN | 0 | -0.014 | 0.021 | 14.292 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 195 | SER | 0 | 0.009 | -0.011 | 14.660 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 196 | LYS | 1 | 0.933 | 0.959 | 6.610 | -4.300 | -4.300 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 197 | TRP | 0 | 0.040 | 0.033 | 10.029 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 198 | THR | 0 | 0.012 | -0.048 | 4.686 | 0.757 | 1.020 | 0.006 | -0.037 | -0.232 | 0.000 |
19 | A | 199 | ILE | 0 | 0.013 | 0.017 | 7.331 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 200 | CYS | 0 | -0.019 | -0.008 | 6.679 | -0.718 | -0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 201 | ALA | 0 | -0.013 | -0.005 | 7.905 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 202 | ARG | 1 | 0.831 | 0.900 | 11.201 | 0.834 | 0.834 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 203 | VAL | 0 | -0.067 | -0.022 | 13.200 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 204 | THR | 0 | 0.029 | 0.016 | 15.541 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 205 | ASN | 0 | -0.001 | 0.009 | 19.184 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 206 | LYS | 1 | 0.876 | 0.945 | 17.751 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 207 | SER | 0 | -0.058 | -0.010 | 20.628 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 208 | GLN | 0 | 0.024 | 0.004 | 22.678 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 209 | ILE | 0 | 0.001 | -0.008 | 22.356 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 210 | ARG | 1 | 0.916 | 0.964 | 25.038 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 211 | THR | 0 | 0.005 | 0.000 | 27.048 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 212 | TRP | 0 | -0.030 | 0.014 | 26.400 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 213 | SER | 0 | 0.039 | 0.031 | 31.459 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 214 | ASN | 0 | -0.005 | -0.017 | 31.902 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 215 | SER | 0 | 0.019 | -0.003 | 35.745 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 216 | ARG | 1 | 0.913 | 0.956 | 29.612 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 217 | GLY | 0 | 0.027 | 0.032 | 33.262 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 218 | GLU | -1 | -0.906 | -0.969 | 30.606 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 219 | GLY | 0 | 0.000 | -0.008 | 27.465 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 220 | LYS | 1 | 0.938 | 0.964 | 23.636 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 221 | LEU | 0 | -0.039 | -0.020 | 22.333 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 222 | PHE | 0 | 0.025 | 0.008 | 16.158 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 223 | SER | 0 | -0.020 | -0.039 | 19.872 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 224 | LEU | 0 | 0.009 | 0.008 | 14.385 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 225 | GLU | -1 | -0.910 | -0.936 | 18.378 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 226 | LEU | 0 | -0.061 | -0.040 | 12.300 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 227 | VAL | 0 | 0.043 | 0.018 | 15.463 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 228 | ASP | -1 | -0.745 | -0.872 | 12.568 | -0.701 | -0.701 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 229 | GLU | -1 | -0.946 | -0.986 | 14.231 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 230 | SER | 0 | -0.037 | -0.004 | 15.491 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 231 | GLY | 0 | 0.010 | -0.005 | 17.040 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 232 | GLU | -1 | -0.847 | -0.939 | 17.498 | -0.404 | -0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 233 | ILE | 0 | -0.048 | -0.013 | 15.644 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 234 | ARG | 1 | 0.929 | 0.997 | 17.757 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 235 | ALA | 0 | 0.022 | -0.008 | 15.945 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 236 | THR | 0 | -0.040 | -0.015 | 17.837 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 237 | ALA | 0 | 0.036 | 0.032 | 16.335 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 238 | PHE | 0 | 0.018 | -0.006 | 18.138 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 239 | ASN | 0 | -0.005 | -0.034 | 19.974 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 240 | GLU | -1 | -0.817 | -0.894 | 19.141 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 241 | GLN | 0 | -0.019 | -0.021 | 15.290 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 242 | VAL | 0 | -0.068 | -0.010 | 16.651 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 243 | ASP | -1 | -0.898 | -0.949 | 18.893 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 244 | LYS | 1 | 0.926 | 0.970 | 11.088 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 245 | PHE | 0 | -0.004 | -0.041 | 9.921 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 246 | PHE | 0 | -0.030 | 0.011 | 14.827 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 247 | PRO | 0 | -0.011 | -0.029 | 17.189 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 248 | LEU | 0 | -0.032 | -0.003 | 11.954 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 249 | ILE | 0 | -0.031 | -0.002 | 12.124 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 250 | GLU | -1 | -0.930 | -0.983 | 14.319 | -0.682 | -0.682 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 251 | VAL | 0 | -0.029 | -0.028 | 15.735 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 252 | ASN | 0 | 0.022 | 0.011 | 16.947 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 253 | LYS | 1 | 0.967 | 1.017 | 12.976 | 0.973 | 0.973 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 254 | VAL | 0 | 0.063 | 0.034 | 9.131 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 255 | TYR | 0 | -0.022 | -0.011 | 7.446 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 256 | TYR | 0 | -0.001 | 0.009 | 3.301 | -3.689 | -1.489 | 0.165 | -0.830 | -1.534 | -0.008 |
77 | A | 257 | PHE | 0 | 0.039 | 0.018 | 5.208 | 0.283 | 0.347 | 0.000 | -0.001 | -0.063 | 0.000 |
78 | A | 258 | SER | 0 | -0.067 | -0.025 | 5.055 | 1.078 | 1.130 | 0.000 | -0.002 | -0.050 | 0.000 |
79 | A | 259 | LYS | 1 | 0.878 | 0.974 | 6.906 | -1.470 | -1.470 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 260 | GLY | 0 | 0.107 | 0.064 | 10.395 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 261 | THR | 0 | -0.058 | -0.017 | 13.514 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 262 | LEU | 0 | 0.035 | 0.012 | 15.363 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 263 | LYS | 1 | 0.943 | 0.984 | 19.071 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 264 | ILE | 0 | 0.035 | 0.016 | 22.880 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 265 | ALA | 0 | 0.015 | -0.003 | 24.170 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 266 | ASN | 0 | -0.077 | -0.030 | 25.771 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 267 | LYS | 1 | 0.936 | 0.953 | 27.053 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 268 | GLN | 0 | 0.051 | 0.042 | 29.202 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 269 | PHE | 0 | -0.089 | -0.053 | 28.243 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 270 | THR | 0 | -0.026 | -0.016 | 24.489 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 271 | ALA | 0 | 0.053 | 0.034 | 27.081 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 272 | VAL | 0 | -0.028 | -0.003 | 21.628 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 273 | LYS | 1 | 0.970 | 0.965 | 24.789 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 274 | ASN | 0 | -0.011 | 0.008 | 19.120 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 275 | ASP | -1 | -0.838 | -0.925 | 23.193 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 276 | TYR | 0 | -0.033 | -0.036 | 20.700 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 277 | GLU | -1 | -0.848 | -0.920 | 20.349 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 278 | MET | 0 | 0.018 | 0.014 | 12.554 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 279 | THR | 0 | -0.061 | -0.032 | 17.490 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 280 | PHE | 0 | -0.001 | -0.007 | 12.743 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 281 | ASN | 0 | 0.061 | 0.031 | 13.515 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 282 | ASN | 0 | -0.076 | -0.052 | 14.083 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 283 | GLU | -1 | -0.899 | -0.944 | 11.766 | 0.704 | 0.704 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 284 | THR | 0 | -0.052 | -0.023 | 9.765 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 285 | SER | 0 | -0.096 | -0.057 | 5.129 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 286 | VAL | 0 | 0.014 | -0.004 | 6.744 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 287 | MET | 0 | -0.069 | -0.018 | 2.218 | 2.685 | -6.547 | 16.880 | -2.643 | -5.006 | -0.014 |
108 | A | 288 | PRO | 0 | 0.052 | 0.020 | 5.056 | -0.260 | -0.222 | 0.000 | -0.003 | -0.035 | 0.000 |
109 | A | 289 | CYS | 0 | -0.031 | -0.008 | 6.259 | -1.380 | -1.380 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 290 | GLU | -1 | -0.959 | -0.960 | 8.038 | -1.269 | -1.269 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 291 | ASP | -1 | -0.841 | -0.927 | 10.121 | -1.959 | -1.959 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 292 | ASP | -1 | -0.844 | -0.948 | 10.697 | -1.687 | -1.687 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 293 | HIS | 0 | -0.039 | -0.018 | 7.207 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 294 | HIS | 0 | 0.028 | 0.020 | 11.731 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 295 | LEU | 0 | 0.003 | -0.002 | 10.616 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 296 | PRO | 0 | 0.077 | 0.043 | 14.854 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 297 | THR | 0 | 0.006 | -0.008 | 17.357 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 298 | VAL | 0 | -0.025 | -0.016 | 19.908 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 299 | GLN | 0 | 0.049 | 0.033 | 20.504 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 300 | PHE | 0 | -0.015 | -0.022 | 21.726 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 301 | ASP | -1 | -0.974 | -0.995 | 22.765 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 302 | PHE | 0 | -0.015 | -0.018 | 23.227 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 303 | THR | 0 | -0.043 | 0.003 | 27.127 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 304 | GLY | 0 | 0.056 | 0.022 | 30.445 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 305 | ILE | 0 | 0.024 | -0.003 | 31.167 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 306 | ASP | -1 | -0.947 | -0.977 | 33.776 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 307 | ASP | -1 | -0.880 | -0.931 | 32.758 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 308 | LEU | 0 | -0.045 | -0.040 | 34.905 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 309 | GLU | -1 | -0.995 | -0.980 | 37.158 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 310 | ASN | 0 | -0.009 | -0.005 | 36.450 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 311 | LYS | 1 | 0.870 | 0.961 | 32.304 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 312 | SER | 0 | 0.038 | 0.019 | 38.702 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 313 | LYN | 0 | 0.025 | 0.037 | 40.691 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 314 | ASP | -1 | -0.927 | -0.982 | 41.788 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 315 | SER | 0 | -0.088 | -0.035 | 37.067 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 316 | LEU | 0 | -0.013 | -0.027 | 33.726 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 317 | VAL | 0 | -0.015 | -0.011 | 31.985 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 318 | ASP | -1 | -0.795 | -0.879 | 27.077 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 319 | ILE | 0 | -0.008 | -0.005 | 29.557 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 320 | ILE | 0 | 0.032 | 0.011 | 25.206 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 321 | GLY | 0 | 0.013 | 0.012 | 29.119 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 322 | ILE | 0 | -0.055 | -0.022 | 31.371 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 323 | CYS | 0 | -0.022 | -0.001 | 32.837 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 324 | LYS | 1 | 0.981 | 1.003 | 36.122 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 325 | SER | 0 | -0.016 | -0.030 | 39.080 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 326 | TYR | 0 | -0.022 | -0.017 | 40.585 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 327 | GLU | -1 | -0.838 | -0.910 | 42.613 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 328 | ASP | -1 | -0.879 | -0.941 | 44.776 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 329 | ALA | 0 | -0.051 | -0.026 | 45.159 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 330 | THR | 0 | -0.003 | -0.003 | 47.056 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 331 | LYS | 1 | 0.940 | 0.979 | 49.199 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 332 | ILE | 0 | -0.013 | -0.009 | 49.610 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 333 | THR | 0 | 0.014 | 0.009 | 52.050 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 334 | VAL | 0 | -0.055 | -0.005 | 54.237 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 335 | ARG | 1 | 0.955 | 0.960 | 56.743 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 336 | SER | 0 | -0.043 | -0.005 | 60.070 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 337 | ASN | 0 | 0.029 | -0.011 | 56.164 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 338 | ASN | 0 | 0.061 | 0.024 | 55.236 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 339 | ARG | 1 | 0.933 | 0.989 | 48.210 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 340 | GLU | -1 | -0.878 | -0.980 | 50.078 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 341 | VAL | 0 | -0.063 | -0.031 | 46.071 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 342 | ALA | 0 | 0.062 | 0.051 | 45.116 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 343 | LYS | 1 | 0.950 | 0.977 | 45.429 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 344 | ARG | 1 | 0.900 | 0.934 | 41.423 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 345 | ASN | 0 | -0.017 | 0.015 | 42.997 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 346 | ILE | 0 | 0.011 | 0.005 | 36.547 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 347 | TYR | 0 | -0.035 | -0.021 | 39.874 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 348 | LEU | 0 | -0.021 | -0.001 | 33.591 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 349 | MET | 0 | 0.043 | 0.039 | 34.996 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 350 | ASP | -1 | -0.727 | -0.870 | 30.833 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 351 | THR | 0 | 0.010 | -0.029 | 29.555 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 352 | SER | 0 | -0.087 | -0.015 | 32.365 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 353 | GLY | 0 | -0.001 | -0.013 | 34.799 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 354 | LYS | 1 | 0.905 | 0.958 | 36.997 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 355 | VAL | 0 | 0.018 | -0.005 | 37.187 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 356 | VAL | 0 | -0.020 | 0.010 | 36.584 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 357 | THR | 0 | 0.002 | -0.011 | 39.577 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 358 | ALA | 0 | -0.025 | -0.010 | 37.439 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 359 | THR | 0 | -0.046 | -0.039 | 39.474 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 360 | LEU | 0 | 0.000 | -0.006 | 37.093 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 361 | TRP | 0 | 0.016 | -0.016 | 40.908 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 362 | GLY | 0 | -0.032 | -0.013 | 41.309 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 363 | GLU | -1 | -0.834 | -0.938 | 37.285 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 364 | ASP | -1 | -0.872 | -0.926 | 36.798 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 365 | ALA | 0 | -0.084 | -0.043 | 38.655 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 366 | ASP | -1 | -0.941 | -0.983 | 41.740 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 367 | LYS | 1 | 0.888 | 0.952 | 34.127 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 368 | PHE | 0 | -0.065 | -0.018 | 36.274 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 369 | ASP | -1 | -0.794 | -0.891 | 36.442 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 370 | GLY | 0 | -0.040 | -0.014 | 36.633 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 371 | SER | 0 | -0.010 | -0.029 | 36.976 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 372 | ARG | 1 | 0.844 | 0.901 | 31.237 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 373 | GLN | 0 | -0.024 | 0.011 | 34.253 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 374 | PRO | 0 | -0.003 | 0.006 | 31.907 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 375 | VAL | 0 | 0.040 | 0.018 | 27.356 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 376 | LEU | 0 | -0.032 | -0.008 | 29.471 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 377 | ALA | 0 | 0.030 | 0.023 | 26.191 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 378 | ILE | 0 | -0.042 | -0.036 | 28.158 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 379 | LYS | 1 | 0.906 | 0.960 | 25.512 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 380 | GLY | 0 | 0.023 | 0.003 | 29.441 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 381 | ALA | 0 | 0.013 | 0.037 | 32.237 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 382 | ARG | 1 | 0.922 | 0.947 | 35.068 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 383 | VAL | 0 | 0.034 | 0.037 | 37.469 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 384 | SER | 0 | -0.024 | -0.014 | 39.861 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 385 | ASP | -1 | -0.745 | -0.897 | 43.527 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 386 | PHE | 0 | -0.100 | -0.053 | 46.546 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 387 | GLY | 0 | -0.032 | -0.013 | 47.909 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 388 | GLY | 0 | 0.000 | 0.008 | 48.387 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 389 | ARG | 1 | 0.799 | 0.857 | 40.403 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 390 | SER | 0 | -0.033 | 0.007 | 41.746 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 391 | LEU | 0 | 0.027 | 0.021 | 35.189 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 392 | SER | 0 | -0.041 | -0.013 | 39.458 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 393 | VAL | 0 | 0.033 | 0.008 | 35.433 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 394 | LEU | 0 | -0.051 | -0.029 | 37.321 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 395 | SER | 0 | 0.026 | 0.010 | 36.930 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 396 | SER | 0 | -0.021 | -0.014 | 35.004 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 397 | SER | 0 | -0.063 | -0.028 | 33.147 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 398 | THR | 0 | -0.001 | -0.003 | 28.019 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 399 | ILE | 0 | 0.018 | 0.013 | 30.530 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 400 | ILE | 0 | 0.006 | -0.002 | 24.390 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 401 | ALA | 0 | -0.008 | -0.013 | 28.140 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 402 | ASN | 0 | -0.052 | -0.030 | 26.979 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 403 | PRO | 0 | 0.014 | 0.022 | 22.419 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 404 | ASP | -1 | -0.912 | -0.954 | 19.671 | -0.591 | -0.591 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 405 | ILE | 0 | -0.046 | -0.012 | 18.636 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 406 | PRO | 0 | 0.065 | 0.016 | 16.732 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 407 | GLU | -1 | -0.829 | -0.927 | 19.795 | -0.354 | -0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 408 | ALA | 0 | 0.003 | -0.002 | 22.835 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 409 | TYR | 0 | -0.037 | -0.024 | 18.971 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 410 | LYS | 1 | 0.958 | 0.990 | 23.602 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 411 | LEU | 0 | -0.014 | 0.020 | 25.173 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 412 | ARG | 1 | 0.941 | 0.961 | 27.305 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 413 | GLY | 0 | -0.036 | -0.013 | 27.146 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 414 | TRP | 0 | 0.013 | -0.002 | 28.133 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 415 | PHE | 0 | 0.004 | 0.021 | 30.383 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 416 | ASP | -1 | -0.915 | -0.961 | 31.011 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 417 | ALA | 0 | -0.101 | -0.037 | 31.150 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 418 | GLU | -1 | -1.000 | -1.007 | 33.155 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 419 | GLY | 0 | 0.046 | 0.025 | 35.712 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 420 | GLN | 0 | -0.123 | -0.059 | 36.904 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 421 | ALA | 0 | -0.014 | -0.002 | 38.856 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 422 | LEU | 0 | -0.053 | -0.024 | 40.721 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 423 | ASP | -1 | -0.911 | -0.972 | 41.652 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 424 | GLY | 0 | 0.034 | 0.002 | 42.727 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 425 | VAL | 0 | -0.016 | -0.003 | 41.908 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 426 | SER | 0 | -0.022 | -0.010 | 42.325 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 1 | NME | 0 | 0.024 | 0.030 | 38.797 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |