FMODB ID: 3JJ9L
Calculation Name: 4CBH-D-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 4CBH
Chain ID: D
UniProt ID: P19712
Base Structure: X-ray
Registration Date: 2023-09-21
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 | 384 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -6402923.016801 |
---|---|
FMO2-HF: Nuclear repulsion | 6248275.6719 |
FMO2-HF: Total energy | -154647.344901 |
FMO2-MP2: Total energy | -155093.654935 |
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(D:202:SER)
Summations of interaction energy for
fragment #1(D:202:SER)
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. |
-7.508 | -2.776 | 0.572 | -2.111 | -3.191 | -0.008 |
Interaction energy analysis for fragmet #1(D:202:SER)
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 | D | 204 | THR | 0 | -0.003 | -0.005 | 2.659 | -6.276 | -2.577 | 0.562 | -1.915 | -2.346 | -0.008 |
4 | D | 205 | ASP | -1 | -0.846 | -0.923 | 3.188 | -2.253 | -1.594 | 0.011 | -0.122 | -0.548 | 0.000 |
5 | D | 206 | LEU | 0 | -0.041 | -0.008 | 4.641 | 0.728 | 0.905 | -0.001 | -0.030 | -0.145 | 0.000 |
6 | D | 207 | THR | 0 | 0.012 | -0.011 | 6.411 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | D | 208 | GLU | -1 | -0.892 | -0.946 | 8.151 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | D | 209 | MET | 0 | -0.034 | -0.008 | 7.507 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | D | 210 | VAL | 0 | 0.024 | -0.002 | 10.376 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | D | 211 | LYS | 1 | 0.975 | 1.011 | 12.389 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | D | 212 | LYS | 1 | 0.947 | 0.992 | 12.481 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | D | 213 | ILE | 0 | -0.029 | -0.008 | 13.645 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | D | 214 | THR | 0 | -0.037 | -0.058 | 16.165 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | D | 215 | THR | 0 | -0.070 | -0.052 | 18.042 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | D | 216 | MET | 0 | -0.069 | 0.019 | 19.231 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | D | 217 | ASN | 0 | 0.013 | -0.001 | 21.577 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | D | 218 | ARG | 1 | 0.781 | 0.868 | 25.119 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | D | 219 | GLY | 0 | 0.035 | 0.017 | 27.378 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | D | 220 | GLU | -1 | -0.856 | -0.904 | 23.042 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | D | 221 | PHE | 0 | 0.046 | 0.005 | 21.058 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | D | 222 | ARG | 1 | 0.829 | 0.917 | 16.672 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | D | 223 | GLN | 0 | 0.069 | 0.037 | 15.179 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | D | 224 | ILE | 0 | -0.036 | -0.033 | 10.918 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | D | 225 | THR | 0 | 0.037 | 0.020 | 11.918 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | D | 226 | LEU | 0 | -0.010 | 0.005 | 6.198 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | D | 227 | ALA | 0 | 0.083 | 0.021 | 6.774 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | D | 228 | THR | 0 | -0.068 | -0.042 | 8.050 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | D | 229 | GLY | 0 | 0.011 | 0.017 | 7.912 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | D | 230 | ALA | 0 | 0.000 | -0.005 | 3.877 | -0.714 | -0.504 | 0.001 | -0.042 | -0.169 | 0.000 |
30 | D | 231 | GLY | 0 | 0.056 | 0.035 | 4.849 | 0.609 | 0.596 | -0.001 | -0.002 | 0.017 | 0.000 |
31 | D | 232 | LYS | 1 | 0.837 | 0.898 | 7.693 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | D | 233 | THR | 0 | 0.035 | 0.015 | 10.802 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | D | 234 | THR | 0 | -0.016 | -0.040 | 10.299 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | D | 235 | GLU | -1 | -0.727 | -0.872 | 8.403 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | D | 236 | LEU | 0 | 0.025 | 0.038 | 10.083 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | D | 237 | PRO | 0 | 0.029 | 0.009 | 11.365 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | D | 238 | ARG | 1 | 0.781 | 0.888 | 9.893 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | D | 239 | SER | 0 | -0.013 | -0.031 | 10.756 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | D | 240 | VAL | 0 | 0.018 | 0.014 | 13.164 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | D | 241 | ILE | 0 | -0.024 | -0.011 | 15.989 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | D | 242 | GLU | -1 | -0.900 | -0.953 | 14.623 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | D | 243 | GLU | -1 | -0.955 | -0.949 | 15.983 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | D | 244 | ILE | 0 | -0.044 | -0.020 | 18.022 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | D | 245 | GLY | 0 | 0.018 | 0.014 | 20.971 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | D | 246 | ARG | 1 | 0.912 | 0.929 | 18.239 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | D | 247 | HIS | 0 | -0.013 | -0.004 | 23.030 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | D | 248 | LYS | 1 | 0.873 | 0.959 | 23.878 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | D | 249 | ARG | 1 | 0.952 | 1.003 | 24.858 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | D | 250 | VAL | 0 | -0.029 | -0.015 | 19.014 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | D | 251 | LEU | 0 | 0.005 | 0.024 | 22.524 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | D | 252 | VAL | 0 | -0.018 | -0.014 | 17.523 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | D | 253 | LEU | 0 | -0.016 | -0.001 | 20.622 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | D | 254 | ILE | 0 | 0.004 | -0.010 | 19.107 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | D | 255 | PRO | 0 | 0.009 | 0.006 | 21.369 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | D | 256 | LEU | 0 | 0.039 | 0.026 | 23.519 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | D | 257 | ARG | 1 | 0.976 | 0.967 | 24.193 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | D | 258 | ALA | 0 | 0.020 | 0.008 | 25.589 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | D | 259 | ALA | 0 | 0.025 | 0.016 | 20.356 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | D | 260 | ALA | 0 | 0.023 | 0.015 | 20.700 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | D | 261 | GLU | -1 | -0.848 | -0.931 | 22.124 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | D | 262 | SER | 0 | -0.022 | -0.010 | 20.245 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | D | 263 | VAL | 0 | 0.019 | 0.008 | 16.100 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | D | 264 | TYR | 0 | -0.018 | -0.009 | 18.630 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | D | 265 | GLN | 0 | -0.029 | -0.015 | 21.276 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | D | 266 | TYR | 0 | 0.039 | 0.029 | 12.542 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | D | 267 | MET | 0 | -0.046 | -0.015 | 13.838 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | D | 268 | ARG | 1 | 0.882 | 0.945 | 17.580 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | D | 269 | GLN | 0 | -0.025 | -0.003 | 20.110 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | D | 270 | LYS | 1 | 0.854 | 0.936 | 10.495 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | D | 271 | HIS | 1 | 0.789 | 0.881 | 12.939 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | D | 272 | PRO | 0 | 0.100 | 0.050 | 18.239 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | D | 273 | SER | 0 | -0.014 | -0.001 | 19.252 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | D | 274 | ILE | 0 | -0.077 | -0.028 | 17.157 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | D | 275 | ALA | 0 | 0.050 | 0.039 | 21.456 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | D | 276 | PHE | 0 | 0.038 | 0.018 | 17.724 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | D | 277 | ASN | 0 | -0.070 | -0.043 | 23.481 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | D | 278 | LEU | 0 | 0.042 | 0.035 | 24.459 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | D | 279 | ARG | 1 | 0.755 | 0.862 | 26.612 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | D | 280 | ILE | 0 | 0.034 | 0.000 | 26.820 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | D | 281 | GLY | 0 | -0.019 | -0.005 | 29.754 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | D | 282 | GLU | -1 | -0.827 | -0.912 | 33.513 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | D | 283 | MET | 0 | -0.008 | -0.009 | 34.971 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | D | 284 | LYS | 1 | 0.910 | 0.961 | 33.060 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | D | 285 | GLU | -1 | -0.902 | -0.969 | 35.611 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | D | 286 | GLY | 0 | 0.000 | 0.002 | 37.605 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | D | 287 | ASP | -1 | -0.856 | -0.920 | 31.043 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | D | 288 | MET | 0 | 0.030 | 0.019 | 32.102 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | D | 289 | ALA | 0 | -0.094 | -0.045 | 29.113 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | D | 290 | THR | 0 | 0.034 | -0.010 | 27.310 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | D | 291 | GLY | 0 | 0.029 | 0.041 | 23.758 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | D | 292 | ILE | 0 | -0.008 | 0.005 | 17.338 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | D | 293 | THR | 0 | -0.022 | -0.021 | 21.661 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | D | 294 | TYR | 0 | -0.001 | -0.015 | 16.159 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | D | 295 | ALA | 0 | 0.024 | 0.005 | 22.726 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | D | 296 | SER | 0 | 0.019 | 0.019 | 24.178 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | D | 297 | TYR | 0 | 0.042 | 0.000 | 21.777 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | D | 298 | GLY | 0 | 0.068 | 0.023 | 27.772 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | D | 299 | TYR | 0 | -0.056 | 0.005 | 29.577 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | D | 300 | PHE | 0 | 0.055 | -0.004 | 27.489 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | D | 301 | CYS | 0 | -0.046 | -0.002 | 31.865 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | D | 302 | GLN | 0 | -0.049 | -0.008 | 34.338 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | D | 303 | MET | 0 | -0.055 | -0.019 | 33.381 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | D | 304 | SER | 0 | 0.049 | 0.032 | 37.499 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | D | 305 | GLN | 0 | 0.072 | 0.028 | 35.106 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | D | 306 | PRO | 0 | -0.031 | -0.021 | 37.384 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | D | 307 | LYS | 1 | 0.930 | 0.975 | 38.020 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | D | 308 | LEU | 0 | 0.008 | 0.004 | 31.662 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | D | 309 | ARG | 1 | 0.891 | 0.949 | 33.329 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | D | 310 | ALA | 0 | -0.007 | -0.003 | 33.827 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | D | 311 | ALA | 0 | -0.008 | -0.003 | 32.367 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | D | 312 | MET | 0 | -0.044 | -0.024 | 27.947 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | D | 313 | VAL | 0 | 0.006 | -0.006 | 29.052 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | D | 314 | GLU | -1 | -0.907 | -0.951 | 30.630 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | D | 315 | TYR | 0 | -0.050 | -0.017 | 25.276 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | D | 316 | SER | 0 | -0.097 | -0.050 | 23.906 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | D | 317 | PHE | 0 | 0.019 | -0.001 | 19.844 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | D | 318 | ILE | 0 | 0.027 | 0.021 | 22.339 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | D | 319 | PHE | 0 | 0.006 | -0.010 | 15.334 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | D | 320 | LEU | 0 | 0.027 | 0.014 | 19.527 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | D | 321 | ASP | -1 | -0.747 | -0.867 | 15.839 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | D | 322 | GLU | -1 | -0.960 | -1.002 | 17.347 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | D | 323 | TYR | 0 | 0.078 | 0.034 | 17.964 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | D | 324 | HIS | 0 | 0.048 | 0.049 | 20.006 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | D | 325 | CYS | 0 | -0.094 | -0.020 | 22.000 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | D | 326 | ALA | 0 | 0.029 | 0.016 | 23.829 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | D | 327 | THR | 0 | 0.021 | 0.014 | 26.078 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | D | 328 | PRO | 0 | 0.064 | 0.034 | 28.727 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | D | 329 | GLU | -1 | -0.831 | -0.913 | 29.818 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | D | 330 | GLN | 0 | -0.059 | -0.024 | 22.477 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | D | 331 | LEU | 0 | 0.011 | -0.003 | 27.802 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | D | 332 | ALA | 0 | 0.018 | 0.023 | 29.873 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | D | 333 | ILE | 0 | -0.057 | -0.032 | 28.101 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | D | 334 | MET | 0 | -0.033 | -0.014 | 24.174 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | D | 335 | GLY | 0 | 0.076 | 0.049 | 28.385 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | D | 336 | LYS | 1 | 0.869 | 0.928 | 31.781 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | D | 337 | ILE | 0 | -0.039 | -0.046 | 26.267 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | D | 338 | HIS | 0 | -0.036 | -0.021 | 28.452 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | D | 339 | ARG | 1 | 0.928 | 0.973 | 30.600 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | D | 340 | PHE | 0 | -0.006 | 0.010 | 31.136 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | D | 341 | SER | 0 | 0.056 | 0.021 | 28.367 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | D | 342 | GLU | -1 | -0.856 | -0.922 | 28.766 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | D | 343 | ASN | 0 | -0.037 | -0.025 | 30.954 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | D | 344 | LEU | 0 | -0.008 | 0.003 | 26.678 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | D | 345 | ARG | 1 | 0.884 | 0.968 | 22.321 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | D | 346 | VAL | 0 | 0.006 | 0.002 | 21.979 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | D | 347 | VAL | 0 | 0.009 | -0.008 | 15.558 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | D | 348 | ALA | 0 | 0.018 | 0.044 | 18.587 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | D | 349 | MET | 0 | -0.065 | -0.021 | 13.747 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | D | 350 | THR | 0 | -0.002 | 0.000 | 14.366 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | D | 351 | ALA | 0 | -0.009 | -0.005 | 12.106 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | D | 366 | ILE | 0 | -0.080 | -0.057 | 20.658 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | D | 367 | GLU | -1 | -0.930 | -0.940 | 24.075 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | D | 368 | GLU | -1 | -0.892 | -0.967 | 25.981 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | D | 369 | PHE | 0 | 0.000 | -0.002 | 28.757 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | D | 370 | ILE | 0 | -0.001 | 0.017 | 31.971 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | D | 402 | LEU | 0 | -0.013 | -0.029 | 27.020 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | D | 403 | VAL | 0 | 0.043 | 0.028 | 30.786 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | D | 404 | PHE | 0 | -0.007 | 0.000 | 26.192 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | D | 405 | VAL | 0 | 0.048 | 0.046 | 32.009 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | D | 406 | PRO | 0 | -0.033 | -0.013 | 34.428 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | D | 407 | THR | 0 | 0.029 | 0.020 | 35.789 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | D | 466 | VAL | 0 | -0.071 | -0.047 | 25.981 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | D | 467 | VAL | 0 | 0.016 | 0.021 | 29.225 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | D | 468 | ASP | -1 | -0.788 | -0.885 | 29.217 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | D | 469 | THR | 0 | 0.012 | -0.025 | 31.561 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | D | 470 | GLY | 0 | 0.009 | 0.033 | 30.922 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | D | 471 | LEU | 0 | -0.013 | -0.012 | 32.012 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | D | 472 | LYS | 1 | 0.888 | 0.943 | 29.060 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | D | 473 | CYS | 0 | -0.013 | -0.012 | 33.592 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | D | 474 | GLU | -1 | -0.892 | -0.961 | 31.811 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | D | 475 | LYS | 1 | 0.885 | 0.968 | 35.227 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | D | 476 | ARG | 1 | 0.898 | 0.946 | 32.604 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | D | 477 | ILE | 0 | 0.019 | 0.000 | 38.337 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | D | 478 | ARG | 1 | 0.825 | 0.933 | 40.634 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | D | 479 | LEU | 0 | 0.029 | 0.007 | 41.035 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | D | 480 | SER | 0 | -0.045 | -0.015 | 45.022 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | D | 481 | PRO | 0 | -0.003 | -0.021 | 48.468 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | D | 482 | LYS | 1 | 0.886 | 0.960 | 51.285 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | D | 483 | MET | 0 | -0.020 | 0.015 | 52.029 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | D | 484 | PRO | 0 | 0.005 | 0.021 | 50.317 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | D | 485 | PHE | 0 | -0.017 | -0.010 | 48.476 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | D | 486 | ILE | 0 | -0.021 | -0.004 | 43.577 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | D | 487 | VAL | 0 | 0.042 | 0.026 | 45.225 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | D | 488 | THR | 0 | -0.063 | -0.040 | 41.505 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | D | 489 | GLY | 0 | 0.105 | 0.042 | 41.461 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | D | 490 | LEU | 0 | -0.052 | -0.020 | 37.721 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | D | 491 | LYS | 1 | 0.911 | 0.957 | 38.482 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | D | 492 | ARG | 1 | 0.980 | 0.984 | 37.569 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | D | 493 | MET | 0 | -0.052 | 0.007 | 33.305 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | D | 494 | ALA | 0 | 0.090 | 0.047 | 32.009 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | D | 495 | VAL | 0 | -0.031 | -0.016 | 27.605 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | D | 496 | THR | 0 | 0.006 | 0.004 | 24.722 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | D | 497 | ILE | 0 | 0.036 | 0.008 | 22.031 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | D | 498 | GLY | 0 | 0.027 | 0.012 | 20.691 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | D | 499 | GLU | -1 | -0.779 | -0.897 | 21.273 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | D | 500 | GLN | 0 | -0.005 | 0.001 | 23.980 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | D | 501 | ALA | 0 | 0.005 | 0.005 | 19.609 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | D | 502 | GLN | 0 | -0.026 | -0.020 | 20.189 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | D | 503 | ARG | 1 | 0.775 | 0.879 | 21.449 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | D | 504 | ARG | 1 | 0.962 | 0.997 | 21.486 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | D | 505 | GLY | 0 | 0.049 | 0.033 | 19.582 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | D | 506 | ARG | 1 | 0.855 | 0.923 | 20.236 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | D | 507 | VAL | 0 | -0.045 | -0.010 | 22.587 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | D | 508 | GLY | 0 | 0.054 | 0.014 | 21.480 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | D | 509 | ARG | 1 | 0.844 | 0.938 | 16.704 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | D | 510 | VAL | 0 | 0.009 | 0.002 | 18.862 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | D | 511 | LYS | 1 | 0.981 | 0.983 | 21.263 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | D | 512 | PRO | 0 | 0.046 | 0.015 | 23.670 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | D | 513 | GLY | 0 | 0.010 | -0.003 | 24.634 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | D | 514 | ARG | 1 | 0.928 | 0.965 | 25.925 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | D | 515 | TYR | 0 | -0.062 | -0.040 | 25.870 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | D | 516 | TYR | 0 | 0.038 | 0.021 | 27.999 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | D | 517 | ARG | 1 | 0.938 | 0.985 | 28.517 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | D | 518 | SER | 0 | 0.023 | -0.008 | 31.431 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | D | 519 | GLN | 0 | -0.004 | -0.031 | 33.569 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | D | 520 | GLU | -1 | -0.956 | -0.956 | 33.835 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | D | 521 | THR | 0 | -0.036 | -0.018 | 32.167 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | D | 522 | PRO | 0 | -0.029 | -0.026 | 27.769 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | D | 523 | VAL | 0 | 0.080 | 0.042 | 28.866 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | D | 524 | GLY | 0 | -0.086 | -0.062 | 25.430 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | D | 525 | SER | 0 | 0.028 | 0.013 | 25.110 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | D | 526 | LYS | 1 | 0.822 | 0.926 | 25.873 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | D | 527 | ASP | -1 | -0.891 | -0.941 | 27.740 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | D | 528 | TYR | 0 | -0.023 | -0.064 | 28.744 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | D | 529 | HIS | 0 | 0.041 | 0.036 | 31.243 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | D | 530 | TYR | 0 | 0.047 | 0.017 | 34.963 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | D | 531 | ASP | -1 | -0.794 | -0.913 | 30.949 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | D | 532 | LEU | 0 | 0.000 | -0.009 | 33.152 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | D | 533 | LEU | 0 | -0.018 | 0.004 | 34.574 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | D | 534 | GLN | 0 | -0.017 | -0.020 | 35.987 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | D | 535 | ALA | 0 | -0.012 | -0.008 | 33.766 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | D | 536 | GLN | 0 | 0.048 | 0.047 | 35.678 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | D | 537 | ARG | 1 | 0.950 | 0.978 | 38.911 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | D | 538 | TYR | 0 | -0.101 | -0.080 | 34.576 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | D | 539 | GLY | 0 | 0.018 | 0.009 | 38.226 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | D | 540 | ILE | 0 | -0.002 | 0.014 | 40.108 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | D | 541 | GLU | -1 | -0.952 | -0.974 | 43.319 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | D | 542 | ASP | -1 | -0.892 | -0.954 | 39.894 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | D | 543 | GLY | 0 | 0.023 | 0.027 | 43.157 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | D | 544 | ILE | 0 | -0.093 | -0.057 | 37.982 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | D | 545 | ASN | 0 | 0.017 | 0.005 | 40.398 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | D | 546 | ILE | 0 | 0.017 | -0.003 | 34.881 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | D | 547 | THR | 0 | 0.014 | -0.011 | 35.708 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | D | 548 | LYS | 1 | 0.916 | 0.978 | 36.094 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | D | 549 | SER | 0 | -0.051 | -0.031 | 34.532 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | D | 550 | PHE | 0 | -0.019 | -0.004 | 29.035 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | D | 551 | ARG | 1 | 0.885 | 0.915 | 31.451 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | D | 552 | GLU | -1 | -0.952 | -0.985 | 32.465 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | D | 553 | MET | 0 | -0.019 | 0.006 | 27.399 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | D | 554 | ASN | 0 | -0.024 | -0.042 | 27.015 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | D | 555 | TYR | 0 | -0.025 | 0.011 | 27.841 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | D | 556 | ASP | -1 | -0.839 | -0.900 | 27.747 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | D | 557 | TRP | 0 | -0.088 | -0.078 | 23.867 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | D | 558 | SER | 0 | -0.030 | -0.004 | 23.002 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | D | 559 | LEU | 0 | -0.052 | -0.031 | 20.971 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | D | 560 | TYR | 0 | -0.125 | -0.113 | 23.217 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | D | 561 | GLU | -1 | -0.882 | -0.919 | 25.978 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | D | 562 | GLU | -1 | -0.850 | -0.920 | 28.104 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | D | 563 | ASP | -1 | -0.877 | -0.917 | 31.708 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | D | 564 | SER | 0 | 0.073 | 0.004 | 35.153 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | D | 565 | LEU | 0 | -0.004 | 0.036 | 37.140 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | D | 566 | MET | 0 | 0.019 | 0.013 | 37.324 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | D | 567 | ILE | 0 | 0.022 | 0.001 | 33.830 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | D | 568 | THR | 0 | -0.015 | -0.028 | 37.843 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | D | 569 | GLN | 0 | -0.001 | -0.015 | 41.072 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | D | 570 | LEU | 0 | 0.028 | 0.006 | 37.363 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | D | 571 | GLU | -1 | -0.791 | -0.878 | 39.426 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | D | 572 | ILE | 0 | -0.028 | -0.012 | 41.706 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | D | 573 | LEU | 0 | 0.027 | 0.011 | 44.197 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | D | 574 | ASN | 0 | 0.014 | 0.026 | 40.148 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | D | 575 | ASN | 0 | 0.008 | 0.003 | 43.626 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | D | 576 | LEU | 0 | 0.019 | 0.029 | 46.166 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | D | 577 | LEU | 0 | -0.029 | 0.001 | 43.242 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | D | 578 | ILE | 0 | -0.061 | -0.024 | 43.901 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | D | 579 | SER | 0 | -0.068 | -0.033 | 47.220 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | D | 580 | GLU | -1 | -0.956 | -0.967 | 50.507 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | D | 581 | GLU | -1 | -0.986 | -0.985 | 50.860 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | D | 582 | LEU | 0 | 0.042 | 0.010 | 48.317 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | D | 583 | PRO | 0 | 0.061 | 0.027 | 51.438 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | D | 584 | MET | 0 | 0.024 | -0.008 | 53.186 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | D | 585 | ALA | 0 | -0.030 | -0.006 | 53.644 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | D | 586 | VAL | 0 | 0.060 | 0.027 | 50.408 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | D | 587 | LYS | 1 | 0.962 | 0.986 | 48.687 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | D | 588 | ASN | 0 | -0.042 | -0.031 | 48.980 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | D | 589 | ILE | 0 | 0.022 | 0.019 | 50.449 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | D | 590 | MET | 0 | -0.014 | 0.026 | 45.056 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | D | 591 | ALA | 0 | -0.064 | -0.019 | 45.676 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | D | 592 | ARG | 1 | 0.887 | 0.938 | 46.169 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | D | 593 | THR | 0 | -0.059 | -0.027 | 47.434 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | D | 594 | ASP | -1 | -0.845 | -0.911 | 45.248 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | D | 595 | HIS | 0 | 0.035 | 0.012 | 45.243 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | D | 596 | PRO | 0 | -0.011 | -0.006 | 42.168 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | D | 597 | GLU | -1 | -0.778 | -0.836 | 41.143 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | D | 598 | PRO | 0 | 0.020 | 0.002 | 42.306 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | D | 599 | ILE | 0 | -0.008 | 0.000 | 41.184 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | D | 600 | GLN | 0 | -0.045 | -0.020 | 44.408 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | D | 601 | LEU | 0 | -0.030 | -0.024 | 46.956 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | D | 602 | ALA | 0 | 0.007 | -0.005 | 46.529 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | D | 603 | TYR | 0 | -0.033 | -0.055 | 42.892 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | D | 604 | ASN | 0 | 0.066 | 0.025 | 48.914 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | D | 605 | SER | 0 | -0.040 | -0.002 | 51.759 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | D | 606 | TYR | 0 | -0.025 | -0.018 | 49.796 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | D | 607 | GLU | -1 | -0.813 | -0.915 | 54.581 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | D | 608 | THR | 0 | -0.035 | -0.030 | 56.199 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | D | 609 | GLN | 0 | 0.014 | 0.005 | 55.926 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | D | 610 | VAL | 0 | -0.035 | -0.015 | 57.061 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | D | 611 | PRO | 0 | -0.008 | 0.008 | 53.446 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | D | 612 | VAL | 0 | 0.007 | -0.002 | 55.035 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | D | 613 | LEU | 0 | -0.042 | -0.024 | 54.116 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | D | 614 | PHE | 0 | 0.051 | 0.014 | 53.668 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | D | 615 | PRO | 0 | -0.026 | 0.004 | 54.730 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | D | 616 | LYS | 1 | 0.916 | 0.949 | 49.892 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | D | 617 | ILE | 0 | 0.047 | 0.052 | 51.529 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | D | 618 | ARG | 1 | 0.905 | 0.958 | 51.135 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | D | 619 | ASN | 0 | -0.061 | -0.041 | 51.239 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | D | 620 | GLY | 0 | 0.043 | 0.010 | 51.437 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | D | 621 | GLU | -1 | -0.960 | -0.965 | 53.935 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | D | 622 | VAL | 0 | 0.060 | 0.031 | 55.897 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | D | 623 | THR | 0 | -0.075 | -0.053 | 55.775 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | D | 624 | ASP | -1 | -0.890 | -0.954 | 58.378 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | D | 625 | THR | 0 | -0.102 | -0.047 | 54.569 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | D | 626 | TYR | 0 | 0.055 | 0.014 | 55.178 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | D | 627 | ASP | -1 | -0.879 | -0.936 | 49.229 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | D | 628 | ASN | 0 | -0.057 | -0.042 | 52.223 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | D | 629 | TYR | 0 | 0.043 | 0.036 | 46.874 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | D | 630 | THR | 0 | -0.031 | -0.036 | 49.572 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | D | 631 | PHE | 0 | -0.031 | -0.053 | 50.778 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | D | 632 | LEU | 0 | 0.016 | 0.020 | 50.663 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | D | 633 | ASN | 0 | -0.052 | -0.024 | 54.422 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | D | 634 | ALA | 0 | 0.029 | 0.031 | 55.942 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | D | 635 | ARG | 1 | 0.830 | 0.921 | 58.079 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | D | 636 | LYS | 1 | 0.942 | 0.975 | 59.009 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | D | 637 | LEU | 0 | 0.021 | 0.003 | 57.917 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | D | 638 | GLY | 0 | -0.030 | -0.005 | 60.244 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | D | 639 | ASP | -1 | -0.857 | -0.939 | 63.048 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | D | 640 | ASP | -1 | -0.971 | -0.966 | 63.766 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | D | 641 | VAL | 0 | 0.035 | 0.022 | 57.917 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | D | 642 | PRO | 0 | -0.019 | -0.001 | 56.351 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | D | 643 | PRO | 0 | 0.038 | 0.019 | 57.363 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | D | 644 | TYR | 0 | -0.019 | -0.022 | 52.185 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | D | 645 | VAL | 0 | 0.054 | 0.021 | 49.180 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | D | 646 | TYR | 0 | -0.060 | -0.085 | 42.710 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | D | 647 | ALA | 0 | 0.035 | 0.025 | 48.227 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | D | 648 | THR | 0 | 0.008 | 0.014 | 46.280 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | D | 649 | GLU | -1 | -0.836 | -0.950 | 44.583 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | D | 650 | ASP | -1 | -0.888 | -0.944 | 47.356 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | D | 651 | GLU | -1 | -0.894 | -0.950 | 49.819 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | D | 652 | ASP | -1 | -0.813 | -0.919 | 50.469 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | D | 653 | LEU | 0 | -0.013 | -0.001 | 50.619 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | D | 654 | ALA | 0 | -0.009 | -0.005 | 52.940 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | D | 655 | VAL | 0 | -0.005 | -0.004 | 55.542 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | D | 656 | GLU | -1 | -0.942 | -0.965 | 55.517 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | D | 657 | LEU | 0 | -0.008 | -0.012 | 55.095 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | D | 658 | LEU | 0 | -0.091 | -0.050 | 58.637 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | D | 659 | GLY | 0 | -0.038 | 0.000 | 60.854 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | D | 660 | LEU | 0 | -0.079 | -0.027 | 60.454 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | D | 661 | ASP | -1 | -0.882 | -0.947 | 59.739 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | D | 662 | TRP | 0 | -0.075 | -0.064 | 53.098 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | D | 663 | PRO | 0 | -0.007 | 0.003 | 58.194 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | D | 664 | ASP | -1 | -0.949 | -0.977 | 58.087 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | D | 665 | PRO | 0 | -0.094 | -0.073 | 55.822 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | D | 666 | GLY | 0 | 0.055 | 0.029 | 58.204 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | D | 667 | ASN | 0 | -0.068 | -0.042 | 57.316 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | D | 668 | GLN | 0 | 0.057 | 0.006 | 56.630 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | D | 669 | GLY | 0 | 0.030 | 0.024 | 55.510 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | D | 670 | THR | 0 | 0.016 | 0.023 | 53.932 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | D | 671 | VAL | 0 | 0.004 | 0.001 | 54.591 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | D | 672 | GLU | -1 | -0.887 | -0.947 | 53.302 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | D | 673 | ALA | 0 | -0.004 | 0.009 | 50.212 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | D | 674 | GLY | 0 | 0.065 | 0.030 | 50.842 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | D | 675 | ARG | 1 | 0.830 | 0.906 | 52.710 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | D | 676 | ALA | 0 | -0.011 | 0.007 | 49.392 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | D | 677 | LEU | 0 | 0.002 | -0.001 | 46.475 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | D | 678 | LYS | 1 | 0.952 | 0.968 | 48.643 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | D | 679 | GLN | 0 | -0.066 | -0.031 | 50.010 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | D | 680 | VAL | 0 | 0.034 | 0.012 | 44.461 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | D | 681 | VAL | 0 | 0.024 | 0.016 | 46.048 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | D | 682 | GLY | 0 | -0.020 | -0.003 | 47.448 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | D | 683 | LEU | 0 | 0.003 | -0.005 | 44.922 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | D | 684 | SER | 0 | 0.016 | 0.025 | 42.395 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | D | 685 | THR | 0 | -0.052 | -0.046 | 44.609 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | D | 686 | ALA | 0 | -0.059 | -0.027 | 47.004 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | D | 687 | GLU | -1 | -0.990 | -0.979 | 40.573 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | D | 688 | ASN | 0 | -0.054 | -0.014 | 41.333 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |