FMODB ID: LNNZ9
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 | 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 | 384 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -6405999.09524 |
---|---|
FMO2-HF: Nuclear repulsion | 6251349.35475 |
FMO2-HF: Total energy | -154649.74049 |
FMO2-MP2: Total energy | -155096.139386 |
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. |
-11.15 | -6.832 | 2.33 | -2.699 | -3.947 | -0.017 |
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 | -0.015 | 2.243 | -5.929 | -3.291 | 2.303 | -2.153 | -2.788 | -0.014 |
4 | D | 205 | ASP | -1 | -0.844 | -0.909 | 3.171 | -6.686 | -5.392 | 0.026 | -0.475 | -0.844 | -0.003 |
5 | D | 206 | LEU | 0 | -0.033 | -0.007 | 4.645 | 1.027 | 1.208 | -0.001 | -0.031 | -0.149 | 0.000 |
6 | D | 207 | THR | 0 | 0.014 | -0.009 | 6.409 | 0.638 | 0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | D | 208 | GLU | -1 | -0.845 | -0.912 | 8.108 | -0.690 | -0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | D | 209 | MET | 0 | -0.023 | 0.005 | 7.543 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | D | 210 | VAL | 0 | 0.021 | -0.003 | 10.372 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | D | 211 | LYS | 1 | 0.916 | 0.978 | 12.388 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | D | 212 | LYS | 1 | 0.887 | 0.956 | 12.578 | 0.887 | 0.887 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | D | 213 | ILE | 0 | -0.013 | 0.001 | 14.048 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | D | 214 | THR | 0 | -0.048 | -0.067 | 16.098 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | D | 215 | THR | 0 | -0.067 | -0.042 | 18.036 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | D | 216 | MET | 0 | -0.084 | 0.009 | 19.076 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | D | 217 | ASN | 0 | -0.023 | -0.015 | 21.573 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | D | 218 | ARG | 1 | 0.761 | 0.847 | 25.117 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | D | 219 | GLY | 0 | 0.029 | 0.018 | 27.390 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | D | 220 | GLU | -1 | -0.804 | -0.850 | 23.054 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | D | 221 | PHE | 0 | 0.049 | 0.006 | 20.645 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | D | 222 | ARG | 1 | 0.793 | 0.872 | 16.698 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | D | 223 | GLN | 0 | 0.087 | 0.051 | 15.013 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | D | 224 | ILE | 0 | -0.043 | -0.039 | 10.684 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | D | 225 | THR | 0 | 0.049 | 0.033 | 11.451 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | D | 226 | LEU | 0 | -0.015 | 0.000 | 5.137 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | D | 227 | ALA | 0 | 0.066 | 0.021 | 6.517 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | D | 228 | THR | 0 | -0.038 | -0.021 | 7.765 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | D | 229 | GLY | 0 | -0.015 | -0.001 | 8.297 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | D | 230 | ALA | 0 | 0.008 | -0.004 | 3.382 | 0.190 | 0.400 | 0.003 | -0.036 | -0.177 | 0.000 |
30 | D | 231 | GLY | 0 | 0.060 | 0.031 | 4.580 | 0.387 | 0.382 | -0.001 | -0.004 | 0.011 | 0.000 |
31 | D | 232 | LYS | 1 | 0.822 | 0.878 | 7.171 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | D | 233 | THR | 0 | 0.043 | 0.003 | 10.243 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | D | 234 | THR | 0 | -0.032 | -0.031 | 10.761 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | D | 235 | GLU | -1 | -0.720 | -0.847 | 8.147 | 0.910 | 0.910 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | D | 236 | LEU | 0 | 0.031 | 0.046 | 9.398 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | D | 237 | PRO | 0 | 0.028 | 0.010 | 10.821 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | D | 238 | ARG | 1 | 0.783 | 0.890 | 9.865 | -0.789 | -0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | D | 239 | SER | 0 | -0.015 | -0.039 | 10.443 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | D | 240 | VAL | 0 | 0.017 | 0.016 | 12.908 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | D | 241 | ILE | 0 | -0.015 | -0.007 | 15.585 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | D | 242 | GLU | -1 | -0.864 | -0.914 | 14.933 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | D | 243 | GLU | -1 | -0.892 | -0.920 | 15.969 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | D | 244 | ILE | 0 | -0.032 | -0.010 | 18.022 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | D | 245 | GLY | 0 | 0.003 | 0.016 | 20.882 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | D | 246 | ARG | 1 | 0.832 | 0.859 | 18.422 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | D | 247 | HIS | 0 | -0.017 | -0.004 | 22.889 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | D | 248 | LYS | 1 | 0.858 | 0.939 | 23.442 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | D | 249 | ARG | 1 | 0.948 | 0.987 | 24.420 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | D | 250 | VAL | 0 | -0.036 | -0.015 | 18.759 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | D | 251 | LEU | 0 | 0.011 | 0.027 | 21.989 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | D | 252 | VAL | 0 | -0.019 | -0.013 | 17.037 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | D | 253 | LEU | 0 | -0.012 | 0.003 | 20.048 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | D | 254 | ILE | 0 | -0.009 | -0.016 | 18.795 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | D | 255 | PRO | 0 | 0.014 | 0.010 | 20.916 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | D | 256 | LEU | 0 | 0.033 | 0.023 | 23.280 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | D | 257 | ARG | 1 | 0.958 | 0.947 | 24.042 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | D | 258 | ALA | 0 | 0.019 | 0.010 | 25.690 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | D | 259 | ALA | 0 | 0.036 | 0.019 | 20.310 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | D | 260 | ALA | 0 | 0.017 | 0.008 | 20.728 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | D | 261 | GLU | -1 | -0.820 | -0.917 | 22.110 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | D | 262 | SER | 0 | 0.013 | 0.003 | 20.180 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | D | 263 | VAL | 0 | -0.036 | -0.016 | 16.371 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | D | 264 | TYR | 0 | -0.014 | -0.003 | 18.781 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | D | 265 | GLN | 0 | -0.015 | -0.001 | 21.370 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | D | 266 | TYR | 0 | 0.032 | 0.020 | 12.834 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | D | 267 | MET | 0 | -0.028 | -0.016 | 13.911 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | D | 268 | ARG | 1 | 0.855 | 0.928 | 17.633 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | D | 269 | GLN | 0 | -0.026 | -0.001 | 20.229 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | D | 270 | LYS | 1 | 0.826 | 0.911 | 10.521 | -1.127 | -1.127 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | D | 271 | HIS | 1 | 0.799 | 0.874 | 12.742 | -0.675 | -0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | D | 272 | PRO | 0 | 0.105 | 0.051 | 18.102 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | D | 273 | SER | 0 | 0.001 | 0.012 | 19.467 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | D | 274 | ILE | 0 | -0.051 | -0.009 | 17.078 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | D | 275 | ALA | 0 | 0.050 | 0.039 | 21.258 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | D | 276 | PHE | 0 | 0.039 | 0.020 | 17.549 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | D | 277 | ASN | 0 | -0.068 | -0.043 | 23.301 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | D | 278 | LEU | 0 | 0.038 | 0.038 | 24.401 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | D | 279 | ARG | 1 | 0.783 | 0.874 | 26.462 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | D | 280 | ILE | 0 | 0.037 | 0.001 | 26.689 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | D | 281 | GLY | 0 | -0.003 | 0.013 | 29.546 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | D | 282 | GLU | -1 | -0.817 | -0.906 | 33.320 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | D | 283 | MET | 0 | -0.034 | -0.006 | 34.665 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | D | 284 | LYS | 1 | 0.873 | 0.933 | 32.760 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | D | 285 | GLU | -1 | -0.810 | -0.907 | 35.162 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | D | 286 | GLY | 0 | 0.006 | 0.008 | 37.066 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | D | 287 | ASP | -1 | -0.830 | -0.893 | 30.585 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | D | 288 | MET | 0 | 0.041 | 0.020 | 31.572 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | D | 289 | ALA | 0 | -0.093 | -0.037 | 28.860 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | D | 290 | THR | 0 | 0.042 | 0.003 | 26.933 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | D | 291 | GLY | 0 | 0.029 | 0.035 | 23.336 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | D | 292 | ILE | 0 | 0.003 | 0.006 | 17.146 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | D | 293 | THR | 0 | -0.031 | -0.022 | 21.278 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | D | 294 | TYR | 0 | 0.001 | -0.018 | 15.931 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | D | 295 | ALA | 0 | 0.024 | 0.006 | 22.418 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | D | 296 | SER | 0 | -0.005 | 0.010 | 23.765 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | D | 297 | TYR | 0 | 0.035 | -0.013 | 21.038 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | D | 298 | GLY | 0 | 0.085 | 0.030 | 27.233 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | D | 299 | TYR | 0 | -0.076 | -0.014 | 29.129 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | D | 300 | PHE | 0 | 0.066 | 0.002 | 26.893 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | D | 301 | CYS | 0 | -0.046 | 0.005 | 31.477 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | D | 302 | GLN | 0 | -0.056 | -0.020 | 33.669 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | D | 303 | MET | 0 | -0.060 | -0.023 | 32.452 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | D | 304 | SER | 0 | 0.059 | 0.040 | 36.870 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | D | 305 | GLN | 0 | 0.038 | -0.003 | 34.662 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | D | 306 | PRO | 0 | -0.026 | -0.021 | 36.724 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | D | 307 | LYS | 1 | 0.838 | 0.909 | 37.552 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | D | 308 | LEU | 0 | 0.013 | 0.004 | 30.979 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | D | 309 | ARG | 1 | 0.896 | 0.942 | 32.690 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | D | 310 | ALA | 0 | -0.013 | -0.008 | 33.195 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | D | 311 | ALA | 0 | -0.011 | -0.005 | 31.853 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | D | 312 | MET | 0 | -0.043 | -0.023 | 27.251 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | D | 313 | VAL | 0 | 0.013 | 0.007 | 28.435 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | D | 314 | GLU | -1 | -0.881 | -0.937 | 30.095 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | D | 315 | TYR | 0 | -0.073 | -0.029 | 24.733 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | D | 316 | SER | 0 | -0.082 | -0.039 | 23.451 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | D | 317 | PHE | 0 | 0.023 | -0.004 | 19.704 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | D | 318 | ILE | 0 | 0.036 | 0.024 | 21.743 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | D | 319 | PHE | 0 | 0.009 | -0.014 | 14.655 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | D | 320 | LEU | 0 | 0.033 | 0.018 | 18.872 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | D | 321 | ASP | -1 | -0.751 | -0.841 | 15.134 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | D | 322 | GLU | -1 | -0.947 | -0.989 | 16.741 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | D | 323 | TYR | 0 | 0.036 | 0.007 | 17.018 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | D | 324 | HIS | 0 | 0.056 | 0.041 | 18.878 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | D | 325 | CYS | 0 | -0.085 | -0.023 | 21.429 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | D | 326 | ALA | 0 | 0.043 | 0.028 | 23.329 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | D | 327 | THR | 0 | 0.004 | -0.002 | 25.724 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | D | 328 | PRO | 0 | 0.054 | 0.027 | 28.202 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | D | 329 | GLU | -1 | -0.819 | -0.903 | 29.109 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | D | 330 | GLN | 0 | -0.047 | -0.030 | 21.971 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | D | 331 | LEU | 0 | 0.013 | 0.005 | 27.146 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | D | 332 | ALA | 0 | 0.015 | 0.022 | 29.200 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | D | 333 | ILE | 0 | -0.046 | -0.028 | 27.148 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | D | 334 | MET | 0 | -0.033 | -0.016 | 23.495 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | D | 335 | GLY | 0 | 0.084 | 0.052 | 27.693 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | D | 336 | LYS | 1 | 0.821 | 0.889 | 31.084 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | D | 337 | ILE | 0 | -0.021 | -0.035 | 25.555 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | D | 338 | HIS | 0 | -0.030 | -0.012 | 28.576 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | D | 339 | ARG | 1 | 0.912 | 0.969 | 30.135 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | D | 340 | PHE | 0 | -0.019 | -0.001 | 30.528 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | D | 341 | SER | 0 | 0.056 | 0.023 | 28.318 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | D | 342 | GLU | -1 | -0.797 | -0.901 | 28.642 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | D | 343 | ASN | 0 | -0.068 | -0.022 | 30.956 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | D | 344 | LEU | 0 | -0.004 | 0.004 | 26.260 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | D | 345 | ARG | 1 | 0.873 | 0.957 | 22.182 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | D | 346 | VAL | 0 | -0.011 | -0.006 | 21.668 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | D | 347 | VAL | 0 | 0.022 | -0.002 | 15.161 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | D | 348 | ALA | 0 | 0.010 | 0.040 | 18.123 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | D | 349 | MET | 0 | -0.065 | -0.018 | 13.182 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | D | 350 | THR | 0 | -0.009 | -0.008 | 13.667 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | D | 351 | ALA | 0 | -0.001 | 0.000 | 11.537 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | D | 366 | ILE | 0 | -0.055 | -0.030 | 21.308 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | D | 367 | GLU | -1 | -0.915 | -0.954 | 24.533 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | D | 368 | GLU | -1 | -0.809 | -0.905 | 25.962 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | D | 369 | PHE | 0 | 0.016 | -0.002 | 29.131 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | D | 370 | ILE | 0 | 0.015 | 0.023 | 32.288 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | D | 402 | LEU | 0 | -0.029 | -0.031 | 27.556 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | D | 403 | VAL | 0 | 0.054 | 0.029 | 31.313 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | D | 404 | PHE | 0 | -0.001 | 0.003 | 26.524 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | D | 405 | VAL | 0 | 0.039 | 0.023 | 32.278 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | D | 406 | PRO | 0 | -0.033 | -0.013 | 34.551 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | D | 407 | THR | 0 | 0.033 | 0.022 | 35.825 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | D | 466 | VAL | 0 | -0.039 | -0.013 | 26.440 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | D | 467 | VAL | 0 | -0.022 | -0.015 | 29.745 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | D | 468 | ASP | -1 | -0.778 | -0.882 | 28.854 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | D | 469 | THR | 0 | 0.015 | -0.007 | 31.824 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | D | 470 | GLY | 0 | 0.018 | 0.038 | 30.954 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | D | 471 | LEU | 0 | -0.026 | -0.008 | 32.042 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | D | 472 | LYS | 1 | 0.848 | 0.907 | 28.142 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | D | 473 | CYS | 0 | -0.029 | -0.010 | 33.504 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | D | 474 | GLU | -1 | -0.874 | -0.954 | 31.048 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | D | 475 | LYS | 1 | 0.851 | 0.940 | 34.941 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | D | 476 | ARG | 1 | 0.848 | 0.924 | 32.139 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | D | 477 | ILE | 0 | 0.018 | 0.001 | 37.848 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | D | 478 | ARG | 1 | 0.754 | 0.879 | 40.049 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | D | 479 | LEU | 0 | 0.026 | 0.002 | 40.633 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | D | 480 | SER | 0 | -0.036 | -0.015 | 44.402 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | D | 481 | PRO | 0 | -0.005 | -0.018 | 47.847 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | D | 482 | LYS | 1 | 0.810 | 0.924 | 50.649 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | D | 483 | MET | 0 | -0.031 | 0.008 | 51.407 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | D | 484 | PRO | 0 | 0.002 | 0.015 | 49.605 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | D | 485 | PHE | 0 | -0.019 | -0.011 | 47.781 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | D | 486 | ILE | 0 | -0.019 | -0.005 | 43.023 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | D | 487 | VAL | 0 | 0.039 | 0.023 | 44.620 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | D | 488 | THR | 0 | -0.046 | -0.024 | 41.015 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | D | 489 | GLY | 0 | 0.104 | 0.035 | 41.014 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | D | 490 | LEU | 0 | -0.056 | -0.022 | 37.631 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | D | 491 | LYS | 1 | 0.877 | 0.920 | 38.050 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | D | 492 | ARG | 1 | 0.975 | 0.982 | 37.313 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | D | 493 | MET | 0 | -0.050 | 0.000 | 33.039 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | D | 494 | ALA | 0 | 0.096 | 0.047 | 31.785 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | D | 495 | VAL | 0 | -0.005 | 0.001 | 27.382 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | D | 496 | THR | 0 | 0.032 | 0.014 | 24.244 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | D | 497 | ILE | 0 | 0.069 | 0.025 | 21.759 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | D | 498 | GLY | 0 | 0.033 | 0.014 | 20.500 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | D | 499 | GLU | -1 | -0.769 | -0.876 | 21.194 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | D | 500 | GLN | 0 | 0.001 | 0.011 | 23.888 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | D | 501 | ALA | 0 | -0.013 | -0.005 | 19.696 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | D | 502 | GLN | 0 | -0.024 | -0.015 | 20.075 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | D | 503 | ARG | 1 | 0.759 | 0.870 | 21.592 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | D | 504 | ARG | 1 | 0.849 | 0.908 | 21.993 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | D | 505 | GLY | 0 | 0.063 | 0.042 | 19.966 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | D | 506 | ARG | 1 | 0.862 | 0.932 | 20.712 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | D | 507 | VAL | 0 | -0.024 | -0.006 | 23.153 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | D | 508 | GLY | 0 | 0.052 | 0.016 | 22.246 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | D | 509 | ARG | 1 | 0.819 | 0.916 | 17.267 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | D | 510 | VAL | 0 | 0.011 | 0.005 | 19.837 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | D | 511 | LYS | 1 | 0.973 | 0.980 | 22.278 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | D | 512 | PRO | 0 | 0.045 | 0.014 | 24.279 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | D | 513 | GLY | 0 | 0.010 | 0.000 | 25.225 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | D | 514 | ARG | 1 | 0.907 | 0.949 | 26.652 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | D | 515 | TYR | 0 | -0.067 | -0.040 | 26.346 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | D | 516 | TYR | 0 | 0.009 | 0.018 | 28.484 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | D | 517 | ARG | 1 | 0.896 | 0.963 | 28.960 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | D | 518 | SER | 0 | 0.023 | -0.012 | 31.684 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | D | 519 | GLN | 0 | 0.018 | -0.016 | 33.660 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | D | 520 | GLU | -1 | -0.929 | -0.948 | 33.961 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | D | 521 | THR | 0 | -0.027 | -0.009 | 32.060 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | D | 522 | PRO | 0 | -0.052 | -0.038 | 27.594 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | D | 523 | VAL | 0 | 0.074 | 0.037 | 28.545 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | D | 524 | GLY | 0 | -0.078 | -0.056 | 24.999 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | D | 525 | SER | 0 | 0.021 | 0.016 | 24.614 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | D | 526 | LYS | 1 | 0.793 | 0.904 | 25.385 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | D | 527 | ASP | -1 | -0.832 | -0.914 | 27.195 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | D | 528 | TYR | 0 | -0.014 | -0.053 | 28.394 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | D | 529 | HIS | 0 | 0.042 | 0.025 | 30.625 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | D | 530 | TYR | 0 | -0.007 | -0.020 | 34.338 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | D | 531 | ASP | -1 | -0.799 | -0.906 | 30.491 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | D | 532 | LEU | 0 | -0.019 | -0.014 | 32.413 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | D | 533 | LEU | 0 | -0.006 | 0.006 | 33.920 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | D | 534 | GLN | 0 | -0.011 | -0.015 | 35.418 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | D | 535 | ALA | 0 | -0.019 | -0.010 | 33.097 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | D | 536 | GLN | 0 | 0.040 | 0.031 | 35.022 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | D | 537 | ARG | 1 | 0.942 | 0.972 | 38.242 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | D | 538 | TYR | 0 | -0.081 | -0.071 | 33.770 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | D | 539 | GLY | 0 | 0.012 | 0.008 | 37.565 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | D | 540 | ILE | 0 | 0.011 | 0.021 | 39.430 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | D | 541 | GLU | -1 | -0.854 | -0.915 | 42.705 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | D | 542 | ASP | -1 | -0.856 | -0.914 | 39.284 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | D | 543 | GLY | 0 | 0.028 | 0.029 | 42.480 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | D | 544 | ILE | 0 | -0.092 | -0.055 | 37.318 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | D | 545 | ASN | 0 | 0.025 | 0.014 | 39.662 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | D | 546 | ILE | 0 | 0.020 | 0.006 | 34.261 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | D | 547 | THR | 0 | 0.032 | 0.001 | 35.017 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | D | 548 | LYS | 1 | 0.896 | 0.972 | 35.499 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | D | 549 | SER | 0 | -0.069 | -0.052 | 33.984 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | D | 550 | PHE | 0 | 0.000 | 0.001 | 28.276 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | D | 551 | ARG | 1 | 0.805 | 0.858 | 30.974 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | D | 552 | GLU | -1 | -0.817 | -0.917 | 32.229 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | D | 553 | MET | 0 | -0.034 | 0.000 | 26.843 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | D | 554 | ASN | 0 | -0.028 | -0.048 | 26.699 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | D | 555 | TYR | 0 | -0.017 | 0.012 | 27.748 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | D | 556 | ASP | -1 | -0.845 | -0.904 | 27.753 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | D | 557 | TRP | 0 | -0.086 | -0.082 | 23.562 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | D | 558 | SER | 0 | -0.027 | 0.000 | 22.949 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | D | 559 | LEU | 0 | -0.057 | -0.026 | 20.482 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | D | 560 | TYR | 0 | -0.098 | -0.089 | 22.708 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | D | 561 | GLU | -1 | -0.886 | -0.920 | 25.491 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | D | 562 | GLU | -1 | -0.844 | -0.918 | 27.750 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | D | 563 | ASP | -1 | -0.859 | -0.899 | 31.357 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | D | 564 | SER | 0 | 0.055 | -0.004 | 34.758 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | D | 565 | LEU | 0 | 0.001 | 0.036 | 36.886 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | D | 566 | MET | 0 | 0.021 | 0.007 | 36.684 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | D | 567 | ILE | 0 | 0.003 | -0.011 | 33.316 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | D | 568 | THR | 0 | -0.019 | -0.026 | 37.307 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | D | 569 | GLN | 0 | -0.007 | -0.017 | 40.650 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | D | 570 | LEU | 0 | 0.023 | 0.011 | 36.656 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | D | 571 | GLU | -1 | -0.815 | -0.883 | 39.036 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | D | 572 | ILE | 0 | -0.031 | -0.015 | 41.083 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | D | 573 | LEU | 0 | 0.025 | 0.013 | 43.677 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | D | 574 | ASN | 0 | -0.001 | 0.009 | 39.503 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | D | 575 | ASN | 0 | 0.002 | 0.003 | 42.945 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | D | 576 | LEU | 0 | 0.021 | 0.027 | 45.476 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | D | 577 | LEU | 0 | -0.028 | -0.001 | 42.535 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | D | 578 | ILE | 0 | -0.058 | -0.029 | 42.881 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | D | 579 | SER | 0 | -0.068 | -0.028 | 46.534 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | D | 580 | GLU | -1 | -0.960 | -0.971 | 49.816 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | D | 581 | GLU | -1 | -0.906 | -0.944 | 50.180 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | D | 582 | LEU | 0 | 0.038 | 0.010 | 47.716 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | D | 583 | PRO | 0 | 0.041 | 0.022 | 50.775 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | D | 584 | MET | 0 | 0.061 | 0.011 | 52.583 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | D | 585 | ALA | 0 | -0.029 | 0.001 | 53.110 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | D | 586 | VAL | 0 | 0.064 | 0.030 | 49.879 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | D | 587 | LYS | 1 | 0.833 | 0.895 | 48.031 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | D | 588 | ASN | 0 | -0.055 | -0.036 | 48.488 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | D | 589 | ILE | 0 | 0.031 | 0.026 | 50.044 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | D | 590 | MET | 0 | -0.016 | 0.020 | 44.632 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | D | 591 | ALA | 0 | -0.066 | -0.017 | 45.266 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | D | 592 | ARG | 1 | 0.852 | 0.914 | 45.829 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | D | 593 | THR | 0 | -0.059 | -0.023 | 47.353 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | D | 594 | ASP | -1 | -0.797 | -0.867 | 45.020 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | D | 595 | HIS | 0 | 0.025 | 0.011 | 45.018 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | D | 596 | PRO | 0 | 0.001 | -0.001 | 41.819 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | D | 597 | GLU | -1 | -0.747 | -0.816 | 40.504 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | D | 598 | PRO | 0 | 0.031 | 0.003 | 41.962 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | D | 599 | ILE | 0 | -0.004 | 0.006 | 40.501 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | D | 600 | GLN | 0 | -0.032 | -0.017 | 43.842 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | D | 601 | LEU | 0 | -0.018 | -0.020 | 46.410 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | D | 602 | ALA | 0 | 0.011 | 0.001 | 45.868 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | D | 603 | TYR | 0 | -0.023 | -0.037 | 42.360 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | D | 604 | ASN | 0 | 0.059 | 0.018 | 48.262 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | D | 605 | SER | 0 | -0.038 | -0.006 | 50.973 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | D | 606 | TYR | 0 | -0.041 | -0.020 | 49.236 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | D | 607 | GLU | -1 | -0.778 | -0.902 | 53.918 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | D | 608 | THR | 0 | -0.052 | -0.037 | 55.565 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | D | 609 | GLN | 0 | 0.019 | 0.006 | 55.334 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | D | 610 | VAL | 0 | -0.045 | -0.019 | 56.545 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | D | 611 | PRO | 0 | 0.004 | 0.011 | 53.002 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | D | 612 | VAL | 0 | 0.012 | 0.005 | 54.577 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | D | 613 | LEU | 0 | -0.039 | -0.025 | 53.755 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | D | 614 | PHE | 0 | 0.041 | 0.012 | 53.298 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | D | 615 | PRO | 0 | -0.030 | -0.001 | 54.456 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | D | 616 | LYS | 1 | 0.853 | 0.894 | 48.788 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | D | 617 | ILE | 0 | 0.046 | 0.047 | 51.261 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | D | 618 | ARG | 1 | 0.901 | 0.963 | 50.991 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | D | 619 | ASN | 0 | -0.092 | -0.059 | 51.167 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | D | 620 | GLY | 0 | 0.036 | 0.009 | 51.287 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | D | 621 | GLU | -1 | -0.915 | -0.945 | 53.759 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | D | 622 | VAL | 0 | 0.067 | 0.030 | 55.733 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | D | 623 | THR | 0 | -0.070 | -0.048 | 55.752 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | D | 624 | ASP | -1 | -0.874 | -0.949 | 58.236 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | D | 625 | THR | 0 | -0.089 | -0.040 | 54.441 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | D | 626 | TYR | 0 | 0.045 | 0.009 | 54.984 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | D | 627 | ASP | -1 | -0.818 | -0.883 | 48.848 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | D | 628 | ASN | 0 | -0.060 | -0.035 | 52.040 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | D | 629 | TYR | 0 | 0.009 | 0.016 | 46.592 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | D | 630 | THR | 0 | -0.037 | -0.062 | 49.391 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | D | 631 | PHE | 0 | -0.042 | -0.056 | 50.548 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | D | 632 | LEU | 0 | 0.025 | 0.022 | 50.346 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | D | 633 | ASN | 0 | -0.073 | -0.031 | 54.069 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | D | 634 | ALA | 0 | 0.033 | 0.030 | 55.569 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | D | 635 | ARG | 1 | 0.767 | 0.874 | 57.720 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | D | 636 | LYS | 1 | 0.934 | 0.977 | 58.647 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | D | 637 | LEU | 0 | 0.009 | -0.003 | 57.254 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | D | 638 | GLY | 0 | -0.031 | -0.011 | 59.865 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | D | 639 | ASP | -1 | -0.868 | -0.942 | 62.680 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | D | 640 | ASP | -1 | -0.917 | -0.928 | 63.221 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | D | 641 | VAL | 0 | 0.039 | 0.031 | 57.218 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | D | 642 | PRO | 0 | 0.004 | 0.010 | 55.795 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | D | 643 | PRO | 0 | 0.027 | 0.011 | 56.794 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | D | 644 | TYR | 0 | -0.022 | -0.027 | 51.465 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | D | 645 | VAL | 0 | 0.057 | 0.024 | 48.736 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | D | 646 | TYR | 0 | -0.041 | -0.066 | 42.098 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | D | 647 | ALA | 0 | 0.016 | 0.019 | 47.658 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | D | 648 | THR | 0 | -0.014 | -0.011 | 45.140 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | D | 649 | GLU | -1 | -0.814 | -0.906 | 43.908 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | D | 650 | ASP | -1 | -0.913 | -0.953 | 46.945 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | D | 651 | GLU | -1 | -0.810 | -0.891 | 49.481 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | D | 652 | ASP | -1 | -0.749 | -0.869 | 49.991 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | D | 653 | LEU | 0 | -0.021 | -0.004 | 50.229 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | D | 654 | ALA | 0 | -0.006 | -0.001 | 52.562 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | D | 655 | VAL | 0 | -0.003 | -0.004 | 55.137 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | D | 656 | GLU | -1 | -0.939 | -0.966 | 55.073 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | D | 657 | LEU | 0 | -0.012 | -0.014 | 54.770 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | D | 658 | LEU | 0 | -0.087 | -0.044 | 58.293 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | D | 659 | GLY | 0 | -0.040 | -0.002 | 60.451 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | D | 660 | LEU | 0 | -0.083 | -0.028 | 59.965 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | D | 661 | ASP | -1 | -0.868 | -0.940 | 59.192 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | D | 662 | TRP | 0 | -0.062 | -0.062 | 52.362 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | D | 663 | PRO | 0 | 0.001 | -0.001 | 57.629 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | D | 664 | ASP | -1 | -0.899 | -0.940 | 57.461 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | D | 665 | PRO | 0 | -0.068 | -0.056 | 55.135 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | D | 666 | GLY | 0 | 0.026 | 0.019 | 57.552 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | D | 667 | ASN | 0 | -0.066 | -0.041 | 56.525 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | D | 668 | GLN | 0 | 0.046 | 0.006 | 56.029 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | D | 669 | GLY | 0 | 0.042 | 0.031 | 54.825 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | D | 670 | THR | 0 | -0.002 | 0.012 | 53.263 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | D | 671 | VAL | 0 | 0.016 | 0.002 | 53.926 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | D | 672 | GLU | -1 | -0.857 | -0.923 | 52.622 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | D | 673 | ALA | 0 | -0.004 | 0.007 | 49.569 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | D | 674 | GLY | 0 | 0.073 | 0.037 | 50.228 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | D | 675 | ARG | 1 | 0.796 | 0.878 | 52.141 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | D | 676 | ALA | 0 | -0.014 | 0.004 | 49.034 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | D | 677 | LEU | 0 | 0.013 | 0.007 | 45.675 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | D | 678 | LYS | 1 | 0.945 | 0.964 | 48.191 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | D | 679 | GLN | 0 | -0.064 | -0.030 | 49.978 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | D | 680 | VAL | 0 | 0.036 | 0.011 | 44.075 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | D | 681 | VAL | 0 | 0.026 | 0.018 | 45.820 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | D | 682 | GLY | 0 | -0.020 | 0.004 | 47.124 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | D | 683 | LEU | 0 | -0.004 | -0.008 | 44.781 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | D | 684 | SER | 0 | 0.041 | 0.038 | 42.132 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | D | 685 | THR | 0 | -0.046 | -0.045 | 44.565 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | D | 686 | ALA | 0 | -0.060 | -0.026 | 46.896 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | D | 687 | GLU | -1 | -0.989 | -0.978 | 40.633 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | D | 688 | ASN | 0 | -0.091 | -0.040 | 41.023 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |